<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229180</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.35925"
                        y3="-2.36534"
                        z3="-0.1295"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.80408"
                        y3="-2.56245"
                        z3="-1.48226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.05068"
                        y3="-3.51327"
                        z3="0.69747"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.24971"
                        y3="2.38266"
                        z3="-0.80261"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.21127"
                        y3="1.16717"
                        z3="0.70785"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.95284"
                        y3="-0.36423"
                        z3="0.22078"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.57078"
                        y3="-1.54695"
                        z3="0.80835"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.29596"
                        y3="1.41999"
                        z3="-0.0562"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.29021"
                        y3="1.64569"
                        z3="-0.10083"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.00664"
                        y3="0.30067"
                        z3="0.59993"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.66291"
                        y3="1.5444"
                        z3="-0.78977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.22265"
                        y3="1.9771"
                        z3="-1.15832"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.29749"
                        y3="2.75268"
                        z3="0.96872"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96904"
                        y3="-0.14319"
                        z3="1.66188"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.98915"
                        y3="-1.26305"
                        z3="-0.11216"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.99051"
                        y3="-0.15568"
                        z3="-0.96282"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.05839"
                        y3="-1.50575"
                        z3="0.75434"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.07458"
                        y3="0.72934"
                        z3="-0.9511"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.14888"
                        y3="-0.63125"
                        z3="0.77674"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.13955"
                        y3="0.47851"
                        z3="-0.07811"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.47544"
                        y3="1.37313"
                        z3="-0.07714"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.68282"
                        y3="0.72383"
                        z3="-1.51686"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8987"
                        y3="2.46614"
                        z3="-1.33343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.43791"
                        y3="2.92898"
                        z3="-1.65403"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.22517"
                        y3="2.05263"
                        z3="-0.71125"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.17499"
                        y3="1.20312"
                        z3="-1.93444"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.4562"
                        y3="3.73694"
                        z3="0.51385"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.34387"
                        y3="2.79193"
                        z3="1.50738"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0893"
                        y3="2.60896"
                        z3="1.71049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.78313"
                        y3="0.57734"
                        z3="1.82302"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.46479"
                        y3="-0.26751"
                        z3="2.63146"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.44538"
                        y3="-1.09877"
                        z3="1.40065"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.22468"
                        y3="-2.07492"
                        z3="1.40517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.14468"
                        y3="0.0280"
                        z3="-1.63877"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.04876"
                        y3="-2.38322"
                        z3="1.4156"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.09594"
                        y3="1.60406"
                        z3="-1.61021"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.99795"
                        y3="-0.80358"
                        z3="1.44733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C12H17N3O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2110999999998</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/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,13,18,19,16,17,10,20,15,9,6,7,8,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s6s9;s9;s9;s9;s10;s1;s15;s15;s16;s17;s8s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15774.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=000229180.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229180</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 4 5 6 6 7 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 7 15 8 8 7 10 33 20 10 11 12 13 14 21 22 23 24 25 26 27 28 29 30 31 32 16 17 18 34 19 35 20 36 20 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4376 1.448 1.737 1.7417 1.219 1.2188 1.3748 1.3024 1.0308 1.4914 1.5429 1.5392 1.5388 1.5393 1.5003 1.0942 1.0965 1.0958 1.0946 1.0957 1.0971 1.0958 1.0959 1.0945 1.099 1.0999 1.0992 1.3964 1.3975 1.3995 1.0982 1.398 1.0988 1.3997 1.0955 1.4009 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 2 3 3 7 7 1 1 6 4 4 5 10 10 10 11 11 12 6 6 9 9 9 9 21 21 22 9 9 9 24 24 25 9 9 9 27 27 28 10 10 10 30 30 31 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 8 8 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 6 7 7 7 8 8 8 9 9 9 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">3 7 15 7 15 15 10 6 33 33 5 20 20 11 12 13 12 13 13 9 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">119.6456 110.9069 109.615 102.3445 109.3323 103.6755 122.657 111.6171 120.9136 120.7845 125.1802 117.3945 117.4252 108.0491 111.8617 108.1925 108.9831 110.7389 109.0204 117.4849 125.0322 117.4825 112.3968 111.2374 111.015 107.5308 107.1562 107.2523 111.228 111.4705 111.3681 107.6901 107.5578 107.3209 110.9898 111.2944 112.3283 107.3296 107.127 107.5234 112.6428 111.3031 111.5272 106.5253 106.4862 108.0534 119.7737 119.2488 120.9771 119.8114 120.4533 119.7349 119.8751 120.3396 119.7848 118.7682 120.9989 120.2329 118.723 121.0598 120.2171 119.0788 119.0764 121.8448</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">2 2 3 3 15 15 2 2 3 3 7 7 10 10 7 7 4 4 5 5 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 6 6 6 9 9 9 1 1 17 17 1 1 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">7 7 7 7 7 7 15 15 15 15 15 15 7 7 10 10 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">6 33 6 33 6 33 16 17 16 17 16 17 1 33 9 14 18 19 18 19 6 14 6 14 6 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 8 19 8 19 8 18 8 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">54.7142 -96.8054 -176.5576 31.9228 -62.8532 145.6272 -39.4996 140.3005 -172.4614 7.3387 78.9641 -101.2358 -167.1997 -15.6383 -177.3799 2.8753 -0.6603 179.2649 179.4491 -0.6257 -119.4477 60.3168 0.5112 -179.7243 120.61 -59.6255 -61.9183 58.7246 178.0755 176.3284 -63.0286 56.3223 56.409 177.052 -63.5971 -179.567 60.2293 -59.6005 -60.1568 179.6395 59.8097 60.8198 -59.3839 -179.2137 -177.7542 -58.2849 62.3412 64.0057 -176.5251 -55.8989 -55.8913 63.5779 -175.7959 -179.6445 -60.0765 60.6801 0.6106 120.1786 -119.0647 179.8953 -0.3363 0.0987 179.8671 -179.847 -0.112 -0.0494 179.6856 0.0017 -179.9945 -179.7684 0.2354 -0.0984 179.9208 -179.8349 0.1843 179.7693 -0.1538 -0.2345 179.8424 -179.7208 0.2022 0.2601 -179.8168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 63305 LenC2= 10891 LenP2D= 34071.</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= 242 RedAO= T EigKep= 5.47D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 194</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="105">0.00247 0.00254 0.00258 0.00439 0.00482 0.00522 0.00692 0.00821 0.01479 0.01618 0.01779 0.01839 0.02085 0.02095 0.02097 0.02106 0.02118 0.02121 0.02166 0.02217 0.04867 0.05155 0.05312 0.05365 0.05460 0.05585 0.05596 0.05611 0.05702 0.06330 0.07086 0.07353 0.08258 0.09810 0.10954 0.11773 0.12076 0.13065 0.14874 0.15583 0.15838 0.15920 0.15991 0.15999 0.16000 0.16000 0.16000 0.16002 0.16016 0.16024 0.16027 0.16069 0.16103 0.16130 0.16574 0.17077 0.17629 0.19866 0.22024 0.23180 0.23801 0.24614 0.24816 0.25001 0.25003 0.25256 0.25311 0.26036 0.27229 0.27689 0.28587 0.28646 0.28883 0.31479 0.32531 0.33306 0.33726 0.33820 0.33848 0.33892 0.33943 0.34032 0.34086 0.34143 0.34155 0.34170 0.34185 0.34236 0.34278 0.34365 0.34410 0.35405 0.40959 0.41905 0.42394 0.45633 0.45900 0.46105 0.46253 0.49984 0.52469 0.67914 0.90462 0.95870 0.98928</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.61049428D-07.</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">0.00273979 0.00000316 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000098 0.00000098</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">3.07296 3.07274 3.67880 3.56316 2.43736 2.43731 2.62101 2.49224 1.97867 2.81586 2.90322 2.94765 2.92674 2.94659 2.87165 2.08854 2.08805 2.08896 2.08940 2.08571 2.08535 2.08916 2.08826 2.08876 2.07727 2.09268 2.09871 2.65328 2.65355 2.66477 2.06692 2.66434 2.06803 2.66852 2.06489 2.66914 2.06496 2.13624 1.96606 1.87850 1.80534 1.90667 1.72744 2.09471 1.90547 1.82042 2.06432 2.17027 2.05638 2.05653 1.89865 1.94279 1.90549 1.90171 1.91177 1.90328 2.05712 2.12269 2.10319 1.96112 1.93442 1.91121 1.89011 1.87800 1.88668 1.91167 1.93902 1.93973 1.89562 1.89721 1.87945 1.91207 1.93489 1.96124 1.88665 1.87784 1.88881 1.95745 1.92940 1.94150 1.89128 1.87353 1.86722 2.05695 2.05619 2.16983 2.05558 2.10076 2.12676 2.05662 2.10108 2.12534 2.06977 2.12600 2.08742 2.06873 2.12584 2.08861 2.06879 2.06859 2.14579 0.69281 -1.52935 3.03424 0.81209 -1.28747 2.77356 -0.42524 2.69482 -2.78046 0.33960 1.62268 -1.54045 -2.78979 -0.71371 -3.08732 0.03330 -0.00513 -3.14130 3.13820 0.00203 -2.10914 1.05318 -0.01349 -3.13435 2.08857 -1.03230 -1.03001 1.08735 -3.11591 3.13225 -1.03357 1.04635 1.05155 -3.11428 -1.03435 -3.13270 1.05631 -1.03608 -1.03885 -3.13303 1.05776 1.04714 -1.04704 -3.13944 3.12458 -1.07788 1.03823 1.04724 3.12796 -1.03911 -1.03250 1.04822 -3.11885 -3.12126 -1.00847 1.06338 -0.00118 2.11160 -2.09973 3.12533 -0.00277 0.00681 -3.12130 -3.12296 0.00052 -0.00442 3.11905 -0.00070 3.13915 3.12719 -0.01614 -0.00396 3.13764 -3.12716 0.01443 3.13958 -0.00769 -0.00031 3.13560 -3.13718 0.01009 0.00441 -3.13150</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">0.00017 0.00010 0.00003 -0.00014 -0.00023 -0.00024 -0.00015 -0.00011 0.00006 0.00009 0.00000 -0.00004 0.00003 0.00000 0.00008 0.00006 0.00004 0.00004 0.00004 0.00004 0.00002 0.00004 0.00004 0.00004 0.00001 0.00003 0.00006 0.00009 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 0.00017 -0.00014 -0.00002 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00007 -0.00010 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">0.00020 0.00022 -0.00141 0.00035 -0.00017 -0.00017 -0.00066 -0.00029 0.00011 -0.00038 0.00006 -0.00008 -0.00016 0.00001 0.00009 0.00007 0.00007 0.00004 0.00006 0.00007 0.00007 0.00004 0.00007 0.00006 0.00008 0.00003 0.00005 -0.00001 -0.00005 0.00003 -0.00006 0.00005 -0.00004 0.00016 0.00000 0.00011 0.00001 0.00016 -0.00003 -0.00012 0.00007 -0.00013 0.00003 0.00029 0.00079 0.00017 0.00025 -0.00005 0.00001 0.00003 -0.00001 -0.00014 0.00000 0.00003 0.00007 0.00006 0.00014 -0.00036 0.00021 0.00009 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00003 -0.00002 -0.00002 0.00007 -0.00005 0.00011 -0.00002 -0.00005 -0.00006 0.00019 0.00019 0.00001 -0.00022 -0.00017 -0.00001 0.00000 -0.00018 0.00017 -0.00013 0.00021 -0.00008 -0.00012 0.00004 0.00008 0.00015 -0.00003 -0.00012 0.00014 -0.00003 -0.00011 0.00011 0.00011 -0.00022 -0.00019 -0.00109 0.00005 -0.00085 -0.00007 -0.00096 -0.00167 -0.00200 -0.00168 -0.00201 -0.00173 -0.00206 -0.00028 0.00079 0.00014 -0.00025 0.00026 0.00031 0.00026 0.00031 -0.00117 -0.00078 -0.00123 -0.00084 -0.00125 -0.00086 0.00023 0.00023 0.00019 0.00039 0.00039 0.00036 0.00026 0.00026 0.00022 -0.00012 -0.00013 -0.00013 -0.00020 -0.00021 -0.00022 -0.00007 -0.00008 -0.00008 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00012 -0.00013 -0.00017 0.00060 0.00057 0.00068 0.00020 0.00017 0.00028 -0.00027 -0.00010 0.00009 0.00026 0.00032 0.00027 -0.00004 -0.00009 -0.00007 -0.00006 -0.00023 -0.00023 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00000 0.00004 -0.00001 0.00001 0.00006 0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">0.00020 0.00000 0.00238 -0.00034 -0.00015 -0.00016 -0.00021 0.00000 0.00020 0.00027 -0.00005 -0.00009 0.00014 -0.00006 0.00012 0.00004 0.00003 0.00004 0.00002 0.00002 0.00002 0.00004 0.00002 0.00004 -0.00003 0.00002 0.00011 0.00011 0.00009 -0.00007 -0.00001 -0.00006 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00007 -0.00007 0.00002 0.00032 -0.00023 -0.00015 0.00037 -0.00062 -0.00174 -0.00112 0.00019 -0.00009 -0.00010 -0.00015 -0.00005 0.00002 0.00017 -0.00008 0.00007 0.00028 -0.00025 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00005 0.00001 0.00003 -0.00006 -0.00006 0.00004 -0.00009 0.00000 0.00009 -0.00001 -0.00003 0.00004 0.00007 -0.00020 -0.00002 0.00028 -0.00001 -0.00012 0.00018 0.00002 -0.00020 0.00009 0.00000 -0.00009 0.00011 -0.00012 0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00002 -0.00061 0.00221 -0.00032 0.00251 -0.00053 0.00230 -0.00042 -0.00061 -0.00035 -0.00053 -0.00056 -0.00075 0.00001 -0.00359 -0.00007 0.00024 0.00004 0.00008 -0.00012 -0.00008 -0.00067 -0.00097 -0.00058 -0.00088 -0.00050 -0.00080 0.00031 0.00029 0.00027 0.00035 0.00033 0.00031 0.00021 0.00018 0.00016 0.00037 0.00041 0.00034 0.00027 0.00031 0.00024 0.00032 0.00036 0.00029 0.00042 0.00035 0.00047 0.00064 0.00056 0.00068 0.00043 0.00035 0.00047 0.00155 0.00182 0.00153 0.00187 0.00214 0.00185 -0.00026 -0.00012 -0.00007 0.00007 0.00026 0.00032 0.00007 0.00013 0.00004 0.00003 -0.00010 -0.00011 -0.00006 0.00002 -0.00011 -0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00004 -0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">0.00039 0.00022 0.00096 0.00000 -0.00032 -0.00033 -0.00087 -0.00029 0.00031 -0.00011 0.00001 -0.00017 -0.00002 -0.00005 0.00020 0.00011 0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 0.00008 0.00010 0.00005 0.00005 0.00016 0.00010 0.00004 -0.00003 -0.00006 -0.00001 -0.00002 0.00013 0.00002 0.00008 0.00002 0.00023 -0.00011 -0.00010 0.00038 -0.00037 -0.00012 0.00066 0.00017 -0.00156 -0.00086 0.00014 -0.00007 -0.00007 -0.00016 -0.00019 0.00002 0.00021 -0.00001 0.00013 0.00042 -0.00061 0.00019 0.00011 -0.00007 0.00001 -0.00003 0.00000 -0.00001 0.00007 0.00006 0.00003 -0.00009 -0.00009 0.00001 -0.00002 -0.00005 0.00020 -0.00003 -0.00008 -0.00002 0.00025 -0.00001 -0.00001 0.00006 -0.00017 -0.00014 0.00018 -0.00016 -0.00003 -0.00005 0.00021 -0.00017 -0.00001 -0.00009 0.00009 0.00017 -0.00008 -0.00009 0.00014 -0.00010 -0.00005 0.00010 0.00014 -0.00024 -0.00081 0.00112 -0.00027 0.00166 -0.00059 0.00134 -0.00209 -0.00261 -0.00203 -0.00254 -0.00229 -0.00281 -0.00026 -0.00280 0.00007 -0.00001 0.00030 0.00038 0.00014 0.00022 -0.00184 -0.00176 -0.00181 -0.00172 -0.00175 -0.00166 0.00054 0.00052 0.00046 0.00074 0.00072 0.00067 0.00046 0.00044 0.00039 0.00025 0.00028 0.00020 0.00007 0.00010 0.00002 0.00025 0.00029 0.00021 0.00044 0.00036 0.00044 0.00063 0.00055 0.00063 0.00031 0.00022 0.00030 0.00214 0.00239 0.00220 0.00206 0.00231 0.00212 -0.00053 -0.00022 0.00003 0.00033 0.00058 0.00059 0.00004 0.00004 -0.00002 -0.00004 -0.00033 -0.00034 -0.00010 -0.00002 -0.00010 -0.00003 0.00004 -0.00004 0.00006 -0.00003 0.00002 0.00010 -0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">3.07335 3.07296 3.67976 3.56316 2.43704 2.43698 2.62014 2.49195 1.97898 2.81575 2.90323 2.94749 2.92672 2.94654 2.87185 2.08865 2.08814 2.08904 2.08948 2.08580 2.08543 2.08924 2.08835 2.08886 2.07733 2.09273 2.09887 2.65338 2.65359 2.66474 2.06686 2.66433 2.06801 2.66865 2.06491 2.66922 2.06499 2.13648 1.96595 1.87840 1.80573 1.90631 1.72732 2.09537 1.90564 1.81886 2.06346 2.17041 2.05631 2.05646 1.89849 1.94260 1.90550 1.90192 1.91176 1.90341 2.05754 2.12207 2.10338 1.96122 1.93434 1.91122 1.89007 1.87801 1.88667 1.91173 1.93908 1.93977 1.89553 1.89713 1.87946 1.91205 1.93484 1.96143 1.88662 1.87775 1.88879 1.95770 1.92939 1.94148 1.89134 1.87335 1.86708 2.05712 2.05603 2.16981 2.05554 2.10097 2.12659 2.05661 2.10099 2.12543 2.06994 2.12591 2.08733 2.06887 2.12575 2.08857 2.06889 2.06872 2.14556 0.69200 -1.52822 3.03397 0.81375 -1.28807 2.77490 -0.42733 2.69221 -2.78248 0.33706 1.62039 -1.54326 -2.79005 -0.71651 -3.08725 0.03329 -0.00483 -3.14092 3.13834 0.00225 -2.11098 1.05142 -0.01529 -3.13607 2.08682 -1.03396 -1.02947 1.08787 -3.11544 3.13300 -1.03285 1.04702 1.05201 -3.11383 -1.03397 -3.13245 1.05659 -1.03588 -1.03879 -3.13293 1.05778 1.04739 -1.04675 -3.13923 3.12503 -1.07752 1.03867 1.04787 3.12851 -1.03848 -1.03219 1.04844 -3.11855 -3.11911 -1.00608 1.06558 0.00089 2.11391 -2.09761 3.12481 -0.00300 0.00683 -3.12097 -3.12237 0.00111 -0.00439 3.11909 -0.00073 3.13911 3.12686 -0.01648 -0.00405 3.13762 -3.12726 0.01441 3.13962 -0.00773 -0.00026 3.13557 -3.13716 0.01020 0.00436 -3.13147</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">0.000243 0.000045 0.008507 0.002740</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">-9.335223e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 4 5 6 6 7 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 7 15 8 8 7 10 33 20 10 11 12 13 14 21 22 23 24 25 26 27 28 29 30 31 32 16 17 18 34 19 35 20 36 20 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.6261 1.626 1.9467 1.8855 1.2898 1.2898 1.387 1.3188 1.0471 1.4901 1.5363 1.5598 1.5488 1.5593 1.5196 1.1052 1.1049 1.1054 1.1057 1.1037 1.1035 1.1055 1.1051 1.1053 1.0992 1.1074 1.1106 1.4041 1.4042 1.4101 1.0938 1.4099 1.0944 1.4121 1.0927 1.4124 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 2 3 3 7 7 1 1 6 4 4 5 10 10 10 11 11 12 6 6 9 9 9 9 21 21 22 9 9 9 24 24 25 9 9 9 27 27 28 10 10 10 30 30 31 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 8 8 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 6 7 7 7 8 8 8 9 9 9 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">3 7 15 7 15 15 10 6 33 33 5 20 20 11 12 13 12 13 13 9 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">122.3978 112.6467 107.6301 103.4386 109.2443 98.9749 120.0183 109.1756 104.3023 118.2771 124.3475 117.8219 117.8305 108.7848 111.3135 109.1763 108.96 109.5364 109.0498 117.8643 121.621 120.5037 112.3638 110.8339 109.5042 108.2951 107.6015 108.0991 109.5304 111.0977 111.1385 108.6109 108.7024 107.6846 109.5534 110.8609 112.3706 108.0971 107.5921 108.2211 112.1534 110.5465 111.2396 108.3622 107.3452 106.9836 117.8543 117.8109 124.3222 117.7762 120.3647 121.8544 117.8354 120.3832 121.773 118.5888 121.8106 119.6005 118.5296 121.8017 119.6687 118.533 118.5213 122.9449</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 3 3 15 15 2 2 3 3 7 7 10 10 7 7 4 4 5 5 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 6 6 6 9 9 9 1 1 17 17 1 1 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 7 7 7 7 7 15 15 15 15 15 15 7 7 10 10 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">6 33 6 33 6 33 16 17 16 17 16 17 1 33 9 14 18 19 18 19 6 14 6 14 6 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 8 19 8 19 8 18 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">39.6948 -87.6251 173.8491 46.5292 -73.7668 158.9133 -24.3642 154.4018 -159.3085 19.4575 92.9728 -88.2613 -159.8434 -40.8925 -176.8905 1.9081 -0.2941 -179.9832 179.8054 0.1163 -120.8446 60.3428 -0.7727 -179.5853 119.6661 -59.1465 -59.0152 62.3006 -178.5284 179.4649 -59.2193 59.9517 60.2493 -178.4349 -59.2639 -179.4902 60.5224 -59.3631 -59.5219 -179.5093 60.6052 59.9964 -59.991 -179.8765 179.0253 -61.7582 59.4864 60.0023 179.2188 -59.5365 -59.1579 60.0585 -178.6968 -178.8348 -57.7812 60.9271 -0.0676 120.986 -120.3056 179.0683 -0.159 0.3899 -178.8373 -178.9321 0.0297 -0.2533 178.7086 -0.0404 179.8601 179.1747 -0.9248 -0.2267 179.7736 -179.1732 0.827 179.8848 -0.4408 -0.0179 179.6565 -179.7472 0.5784 0.2526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.359254"
                                 y3="-2.365339"
                                 z3="-0.129502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.80408"
                                 y3="-2.562451"
                                 z3="-1.482261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.050678"
                                 y3="-3.513271"
                                 z3="0.697468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.249709"
                                 y3="2.382659"
                                 z3="-0.802612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.211275"
                                 y3="1.167167"
                                 z3="0.707847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.952835"
                                 y3="-0.364225"
                                 z3="0.220776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.570779"
                                 y3="-1.546945"
                                 z3="0.808352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.295961"
                                 y3="1.419988"
                                 z3="-0.056196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.290212"
                                 y3="1.645689"
                                 z3="-0.100825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.006635"
                                 y3="0.300668"
                                 z3="0.599934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.662905"
                                 y3="1.544398"
                                 z3="-0.789767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.222651"
                                 y3="1.9771"
                                 z3="-1.158323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.29749"
                                 y3="2.752675"
                                 z3="0.968717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.969038"
                                 y3="-0.14319"
                                 z3="1.66188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.989153"
                                 y3="-1.263049"
                                 z3="-0.112157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.990511"
                                 y3="-0.155675"
                                 z3="-0.962818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.058394"
                                 y3="-1.505749"
                                 z3="0.754341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.07458"
                                 y3="0.729338"
                                 z3="-0.951101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.148876"
                                 y3="-0.631252"
                                 z3="0.776743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.139552"
                                 y3="0.478514"
                                 z3="-0.078113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.475435"
                                 y3="1.373129"
                                 z3="-0.07714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.682821"
                                 y3="0.72383"
                                 z3="-1.516862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.898701"
                                 y3="2.466141"
                                 z3="-1.333425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.437913"
                                 y3="2.928983"
                                 z3="-1.654027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.225173"
                                 y3="2.052626"
                                 z3="-0.711251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.17499"
                                 y3="1.203117"
                                 z3="-1.934441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.456197"
                                 y3="3.736942"
                                 z3="0.513845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.343873"
                                 y3="2.791928"
                                 z3="1.507384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.089297"
                                 y3="2.608962"
                                 z3="1.710491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.783134"
                                 y3="0.577338"
                                 z3="1.823024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.464786"
                                 y3="-0.267508"
                                 z3="2.63146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.445375"
                                 y3="-1.098767"
                                 z3="1.400646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.22468"
                                 y3="-2.074924"
                                 z3="1.405168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.144679"
                                 y3="0.027997"
                                 z3="-1.63877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.048756"
                                 y3="-2.383216"
                                 z3="1.415598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.09594"
                                 y3="1.604056"
                                 z3="-1.610213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.997947"
                                 y3="-0.803583"
                                 z3="1.447331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N3O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2110999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,13,18,19,16,17,10,20,15,9,6,7,8,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s6s9;s9;s9;s9;s10;s1;s15;s15;s16;s17;s8s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.437595 0.000000 1.448049 2.494572 0.000000 6.651248 7.103296 7.450205 0.000000 6.649101 7.408854 7.042355 2.164143 0.000000 2.581986 3.008683 3.709707 6.860339 7.342130 0.000000 1.736989 2.620303 2.487859 7.205212 7.305666 1.374787 0.000000 6.000425 6.626002 6.618030 1.219021 1.218803 6.504428 6.630895 0.000000 4.967865 5.079140 6.143836 7.608287 8.553258 2.435520 3.738444 7.589661 0.000000 3.827309 4.169441 4.826316 7.678304 8.264170 1.302435 2.349211 7.416960 1.542907 0.000000 5.851786 5.677701 7.004607 8.951957 9.994227 3.465331 4.655280 8.989710 1.539216 2.494266 0.000000 4.836062 4.767054 6.189152 6.494802 7.707259 2.730662 4.087987 6.634558 1.538773 2.552748 2.505575 0.000000 6.002781 6.361993 7.062396 7.761104 8.659155 3.476000 4.636160 7.777339 1.539283 2.496585 2.533092 2.506211 0.000000 4.601906 5.074978 5.257479 8.944352 9.322305 2.488114 2.907006 8.585192 2.601542 1.500320 3.056138 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4217999 0.1837222 0.1435955</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="242">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">0.74091 1.22756 0.97505 1.00595 1.15785 0.37812 1.79924 1.80013 1.80001 0.20842 0.20801 0.20748 0.74270 0.75085 0.75095 0.45378 0.39390 0.25302 1.13254 0.85902 0.96055 1.01741 1.20490 1.21650 0.98942 0.41927 0.43341 0.26842 1.13251 0.85905 0.95636 1.02031 1.21974 1.05921 1.13911 0.45835 0.33307 0.39287 1.13261 0.85892 0.98350 0.90693 1.31191 1.00094 1.03464 0.41443 0.24094 0.28895 1.13261 0.85892 0.98348 0.90713 1.05704 1.26408 1.02640 0.26342 0.39653 0.28430 1.15975 0.83026 0.88728 0.73540 1.02881 0.86818 1.02029 0.16542 -0.02487 0.24874 1.15928 0.83103 0.81561 0.86150 1.04457 0.94716 1.07394 0.35255 0.19726 0.37396 1.15950 0.83052 0.90148 0.55969 1.00931 0.99763 0.97558 0.18250 0.17352 0.17138 1.17437 0.81397 0.73044 0.47726 0.87124 0.84444 0.86059 -0.01489 0.02810 0.00274 1.17441 0.81407 0.76246 0.37069 0.83309 0.87561 0.83975 0.06578 0.02194 0.14869 1.17423 0.81425 0.72647 0.69137 0.87619 0.93002 0.91347 0.14363 0.23774 0.20158 1.17423 0.81421 0.72649 0.70488 0.89907 0.92340 0.89559 0.16990 0.22505 0.19561 1.17423 0.81425 0.72647 0.69124 0.92841 0.89170 0.89929 0.23722 0.17487 0.17128 1.17414 0.81432 0.72309 0.70675 0.91612 0.93316 0.90801 0.21529 0.23649 0.17994 1.17425 0.81385 0.75337 0.53537 0.87106 0.89162 0.90207 0.02183 0.05960 0.09682 1.17438 0.81397 0.75948 0.52784 0.91829 0.85319 0.84413 0.10023 -0.03187 0.15363 1.17437 0.81401 0.75404 0.56121 0.87417 0.90460 0.84171 -0.02187 0.16244 0.15642 1.17436 0.81403 0.75474 0.56453 0.87530 0.90571 0.84653 0.07047 0.19282 0.16818 1.17436 0.81404 0.75509 0.56039 0.91966 0.85892 0.84753 0.16088 0.08665 0.16363 1.17441 0.81393 0.77355 0.35865 0.82803 0.85216 0.89591 -0.02613 -0.02414 -0.01831 0.51768 0.27302 0.51355 0.25268 0.51369 0.26269 0.51526 0.27356 0.51484 0.26112 0.51289 0.26305 0.51363 0.26158 0.51406 0.25647 0.51759 0.27368 0.51063 0.23644 0.50729 0.24767 0.50824 0.25126 0.48000 0.17246 0.50482 0.20527 0.50408 0.20262 0.50463 0.19931 0.50443 0.20050</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6990 2.0302 2.3268</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6228</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.9822 -144.2180 -125.6577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.1267 6.2914 -5.7486</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6371 -11.5987 6.9616 14.1267 6.2914 -5.7486</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">120.9676 85.9414 -2.0533 11.6678 -57.1955 19.3874 -15.4704 17.6955 5.4988 -10.3671</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7018.6587 -2834.4289 -722.5279 221.1067 26.6901 -13.4451 91.8899 -84.0105 51.0666 -1573.2349 -1174.6232 -572.0321 -6.3051 -46.9029 -14.8008</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="0.345594"
                                 y3="-2.350954"
                                 z3="-0.281242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.843552"
                                 y3="-2.358449"
                                 z3="-1.829245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.055302"
                                 y3="-3.719668"
                                 z3="0.547194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.710198"
                                 y3="2.181553"
                                 z3="-0.851282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.42442"
                                 y3="1.042455"
                                 z3="0.991706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.985153"
                                 y3="-0.220832"
                                 z3="0.230303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.546667"
                                 y3="-1.360663"
                                 z3="0.887743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.581831"
                                 y3="1.257291"
                                 z3="0.039132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.482828"
                                 y3="1.689933"
                                 z3="-0.08513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.082166"
                                 y3="0.391439"
                                 z3="0.631566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.901228"
                                 y3="1.503447"
                                 z3="-0.706768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.481543"
                                 y3="2.042467"
                                 z3="-1.212877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.516003"
                                 y3="2.856467"
                                 z3="0.948998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.917626"
                                 y3="-0.14366"
                                 z3="1.782607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.164121"
                                 y3="-1.226592"
                                 z3="-0.172426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.308882"
                                 y3="-0.226504"
                                 z3="-1.14723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.083038"
                                 y3="-1.461996"
                                 z3="0.862923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.448839"
                                 y3="0.600485"
                                 z3="-1.07603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.223797"
                                 y3="-0.636243"
                                 z3="0.931067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.379009"
                                 y3="0.381011"
                                 z3="-0.036464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.664786"
                                 y3="1.258448"
                                 z3="0.053781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.895637"
                                 y3="0.699077"
                                 z3="-1.464307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.212705"
                                 y3="2.440671"
                                 z3="-1.203326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.802176"
                                 y3="2.974536"
                                 z3="-1.713814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.465005"
                                 y3="2.191123"
                                 z3="-0.809473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.429232"
                                 y3="1.236551"
                                 z3="-1.964883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.820843"
                                 y3="3.790945"
                                 z3="0.442996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.517047"
                                 y3="3.01689"
                                 z3="1.393425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.233481"
                                 y3="2.671297"
                                 z3="1.769168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.784104"
                                 y3="0.497263"
                                 z3="1.998887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.305746"
                                 y3="-0.225022"
                                 z3="2.702016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.305191"
                                 y3="-1.160311"
                                 z3="1.559839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.259905"
                                 y3="-2.067484"
                                 z3="1.184463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.561315"
                                 y3="-0.112286"
                                 z3="-1.937436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.916283"
                                 y3="-2.274431"
                                 z3="1.576898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.62615"
                                 y3="1.400429"
                                 z3="-1.798959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.98204"
                                 y3="-0.764584"
                                 z3="1.707379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N3O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2110999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,13,18,19,16,17,10,20,15,9,6,7,8,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s6s9;s9;s9;s9;s10;s1;s15;s15;s16;s17;s8s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.626140 0.000000 1.626024 2.849863 0.000000 6.813927 7.239625 7.712985 0.000000 6.813860 7.668858 7.273428 2.281285 0.000000 2.736284 3.180313 4.008316 7.195068 7.554958 0.000000 1.946735 2.978585 2.811592 7.397287 7.374404 1.386979 0.000000 6.115684 6.782270 6.821382 1.289796 1.289771 6.733993 6.718058 0.000000 5.119519 5.137812 6.435181 8.243444 8.995436 2.448174 3.741837 8.077211 0.000000 3.980297 4.316117 5.105902 8.131684 8.539059 1.318835 2.343768 7.735472 1.536317 0.000000 5.982581 5.713048 7.234387 9.636401 10.474556 3.514930 4.690274 9.515533 1.559830 2.517277 0.000000 4.973166 4.736136 6.495129 7.202169 8.268280 2.729780 4.107054 7.216320 1.548763 2.547275 2.530132 0.000000 6.219503 6.485058 7.442006 8.447894 9.122698 3.511381 4.654699 8.304223 1.559270 2.522963 2.547759 2.531089 0.000000 4.678786 5.234568 5.406629 9.315758 9.450197 2.479932 2.811286 8.788808 2.653216 1.519612 3.142836 3.976734 3.139581 0.000000 1.885543 2.838468 2.867102 4.964974 4.965272 3.330416 2.913812 4.230269 5.487065 4.614692 6.672863 5.006012 6.311301 5.551491 0.000000 2.828518 3.105367 4.115126 4.177951 4.808633 3.570475 3.685321 3.784349 5.268897 4.777789 6.461594 4.418129 6.097409 5.992262 1.404057 0.000000 2.828005 4.076312 3.125582 4.807902 4.177762 4.300101 3.631203 3.783798 6.466245 5.492548 7.748403 6.117647 7.071477 6.212230 1.404197 2.483239 0.000000 4.141442 4.490263 5.250647 2.768399 3.650336 4.694821 4.864830 2.494922 6.111747 5.792374 7.414525 5.138745 6.691004 7.018364 2.409401 1.410135 2.854327 0.000000 4.141314 5.208517 4.517451 3.650497 2.768473 5.272267 4.825349 2.495050 7.170954 6.396171 8.560188 6.657544 7.591064 7.208862 2.410078 2.855539 1.409910 2.481632 0.000000 4.625605 5.343100 5.380587 2.382844 2.382929 5.404406 5.305645 1.490088 6.985732 6.495626 8.382809 6.204067 7.391901 7.538248 2.740183 2.426582 2.425926 1.412120 1.412449 0.000000 6.436912 6.314430 7.516077 10.455217 11.130896 3.969778 4.951176 10.246628 2.228546 2.784864 1.105206 3.514563 2.823535 2.829720 7.270528 7.230461 8.251322 8.218291 9.130521 9.086709 0.000000 5.604037 5.089306 6.855676 9.738871 10.613835 3.491254 4.581515 9.612197 2.209062 2.788548 1.104947 2.774124 3.518773 3.494162 6.488284 6.281186 7.667343 7.355393 8.570071 8.402956 1.791390 0.000000 6.891929 6.520186 8.222707 9.932527 10.950872 4.422215 5.680013 9.943692 2.192360 3.479278 1.105431 2.760055 2.772036 4.155934 7.428020 7.046138 8.528075 7.880466 9.230255 8.911863 1.783913 1.789355 0.000000 6.037210 5.682451 7.580887 7.603193 8.872973 3.828511 5.209449 7.781086 2.183141 3.500227 2.753955 1.105665 2.759359 4.815842 5.979705 5.241037 7.084328 5.797934 7.506362 6.909914 3.776757 3.102023 2.521163 0.000000 4.707715 4.703694 6.226175 6.175353 7.213034 2.677539 3.937308 6.177087 2.201698 2.816143 3.505863 1.103713 2.782354 4.264439 4.358774 3.695058 5.360112 4.233126 5.745289 5.228625 4.387853 3.797926 3.776592 1.794323 0.000000 4.477319 3.931514 6.042366 7.287291 8.393982 2.672080 3.957514 7.291880 2.202065 2.807505 2.786548 1.103517 3.506551 4.261922 4.710856 4.096655 5.969860 4.999021 6.621981 6.179515 3.813698 2.573443 3.126915 1.795192 1.782109 0.000000 7.093998 7.200165 8.402349 8.777470 9.660754 4.416940 5.648783 8.785638 2.192583 3.483941 2.778819 2.755507 1.105538 4.157528 7.099598 6.706922 7.913630 7.196901 8.334577 7.980940 3.156763 3.788487 2.543795 2.521118 3.110961 3.776161 0.000000 6.027725 6.486945 7.222016 7.613776 8.193087 3.481180 4.512242 7.438035 2.208997 2.791555 3.519324 2.782727 1.105062 3.478816 5.831812 5.622479 6.442254 6.049566 6.820297 6.614826 3.846430 4.381390 3.787045 3.120581 2.577099 3.802045 1.789514 0.000000 6.674043 7.052555 7.732712 9.332524 9.825101 3.973349 4.924691 9.094072 2.228222 2.795964 2.817804 3.515296 1.105324 2.832654 6.935231 6.900754 7.602881 7.552272 8.200807 8.152038 2.643355 3.844927 3.138118 3.777797 3.813713 4.388273 1.783988 1.790743 0.000000 5.745581 6.191739 6.500115 10.054953 10.272565 3.387872 3.894551 9.598907 2.731100 2.185717 2.889065 4.243215 2.876837 1.099246 6.562595 6.895387 7.230957 7.860104 8.157914 8.413832 2.266813 3.470862 3.770239 4.883551 4.666097 4.669416 3.767892 3.443059 2.254414 0.000000 4.709768 5.580881 5.236526 9.092464 8.985959 2.802383 2.770493 8.455890 3.386236 2.171814 4.141615 4.598610 3.551458 1.107398 5.407890 6.009284 5.826780 6.933278 6.777928 7.249311 3.844334 4.554115 5.098442 5.476341 4.642913 4.968342 4.636431 3.583916 3.181126 1.789309 0.000000 4.526104 4.990428 5.063331 9.912558 9.992011 2.834231 2.846281 9.334694 3.392064 2.182983 3.548010 4.612097 4.138895 1.110591 5.737466 6.302225 6.433209 7.460907 7.573353 7.998174 3.157072 3.598807 4.628794 5.483869 4.991233 4.657020 5.098713 4.546885 3.837992 1.780357 1.782757 0.000000 2.427598 3.342626 2.827737 8.413139 8.292027 2.096672 1.047066 7.692546 4.150373 2.651059 4.827514 4.763199 5.087094 2.609007 3.777856 4.643516 4.396721 5.865164 5.673063 6.267626 4.892186 4.649401 5.894406 5.840893 4.769002 4.567680 6.107986 5.095159 5.166520 3.689552 2.606035 2.268715 0.000000 2.928669 2.651529 4.423438 4.863605 5.793366 3.345949 3.739474 4.684774 4.799388 4.486476 5.827908 3.798280 5.811155 5.822424 2.172628 1.093767 3.461122 2.193811 3.948626 3.434593 6.678937 5.537192 6.355770 4.570727 3.268634 3.280776 6.332849 5.510235 6.669132 6.666310 6.040811 6.083764 4.639864 0.000000 2.928246 4.384696 2.652574 5.792911 4.863251 4.609966 3.647180 4.684328 6.901371 5.743258 8.121942 6.764564 7.498673 6.214258 2.173441 3.461764 1.094357 3.948010 2.193252 3.434222 8.501396 8.030749 8.988009 7.787445 6.088436 6.614734 8.425505 6.905517 7.894099 7.263301 5.721500 6.320467 4.199688 4.342966 0.000000 5.020718 5.115556 6.237789 2.418988 3.968157 5.292495 5.679295 2.687704 6.351427 6.285728 7.606899 5.181141 6.884573 7.617928 3.418242 2.192455 3.946399 1.092692 3.458071 2.170806 8.496613 7.561823 7.929976 5.652590 4.282736 5.060758 7.232195 6.265519 7.835889 8.375631 7.621565 8.116798 6.693337 2.563401 5.040329 0.000000 5.019920 6.191482 5.136018 3.969469 2.420338 6.171289 5.620828 2.689010 8.059900 7.238561 9.480744 7.627931 8.361088 7.924388 3.418740 3.947669 2.192190 3.458538 1.092732 2.171871 9.994413 9.540180 10.163129 8.468244 6.688874 7.654701 9.123403 7.525705 8.905272 8.861292 7.375110 8.297986 6.397879 5.040984 2.562033 4.338217 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4115202 0.1633628 0.1335898</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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 63305 LenC2= 10696 LenP2D= 33264.</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= 242 RedAO= T EigKep= 6.37D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37.</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">-1328.24955064616</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.37917577108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129625124928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1321.55502205284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.824153718249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.64187043553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.086848382695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.95777481014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315904374605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.02668004217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068905232030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06222348879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035543446624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06737670891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005153220119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06868299844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001306289530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06921472214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000531723702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06928940763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074685491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06931146818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022060551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06932214680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010678620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06932569026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003543460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06934790239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022212125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06934920612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001303733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06934847462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000731503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06934990533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001430713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06935000415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06935001275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06935001350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06935001363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06935001364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.06935001368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1329.06935001</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.325948784204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.648453942689e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.228607307032e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   402653184 MDV=   402531411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531411 LenY=   402472406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.84872441e+00 7.98756747e-01 9.15429753e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002002960 0.096662321 0.066544951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060595960 -0.021690349 -0.186225396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042246178 -0.146719154 0.104199532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005903940 0.074781064 -0.059533193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.070771298 -0.022080315 0.060959867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006417056 0.008599837 -0.005951292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032585575 0.027156346 0.017887948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054848137 -0.044494098 -0.001195476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005157027 -0.005430048 -0.001172867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003178925 0.012337958 -0.006980166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004335393 0.000362341 -0.003086243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002891731 -0.003437977 -0.001364826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138531 0.003915576 0.002645542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003568742 -0.002956703 0.007641747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036099269 0.035706999 0.002230204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010449079 0.006895763 -0.012650703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452720 -0.012596791 0.012201150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060667 0.007574984 -0.006689073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008675330 -0.001195096 0.005281912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003816161 -0.003606188 0.000578318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005379299 -0.000913540 0.004725636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001086010 -0.004428386 -0.003837904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000344589 0.006421281 -0.002320644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003855934 0.006824620 -0.001553407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004812194 -0.000037590 0.003379781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000344858 -0.004182160 -0.002802244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514442 0.005112529 -0.004083498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005997834 -0.000250204 0.002322306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005288077 -0.000622330 0.004757676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516771 0.000658770 -0.001224202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002573553 -0.002459290 0.004991793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001933216 -0.006597088 -0.000545715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007252039 -0.008461933 0.000798115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002243872 -0.002185915 0.002328017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001802817 0.001509275 -0.002189182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744735 -0.001207149 0.001516140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996237 0.001032640 -0.001584606</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.186225396</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032454744</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">-1329.15420190186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15434307729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141175428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15429224856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050828726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15434501210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052763535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15434792489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002912790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460246771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254542824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460267024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15459557520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007095040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460391117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008335967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460475300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000841827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460478446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460478466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460478560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460478570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15460478570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1329.15460479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.323791887451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.517890600252e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.165202054315e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   402653184 MDV=   402531411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531411 LenY=   402472406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-88.309747 -18.817704 -18.817673 -18.784910 -18.783905 -14.228202 -14.078617 -14.050859 -10.000372 -9.988656 -9.967787 -9.963700 -9.962970 -9.962919 -9.962476 -9.938050 -9.922735 -9.899498 -9.899407 -9.887601 -7.901485 -5.921419 -5.919568 -5.918489 -1.127328 -0.992443 -0.972387 -0.941356 -0.898187 -0.845580 -0.791061 -0.772239 -0.734553 -0.731770 -0.689815 -0.679343 -0.631265 -0.626681 -0.619725 -0.606993 -0.572330 -0.557257 -0.520398 -0.518898 -0.487386 -0.485560 -0.477368 -0.462193 -0.447456 -0.445589 -0.443593 -0.430140 -0.426009 -0.420079 -0.408527 -0.400972 -0.397177 -0.393752 -0.379491 -0.371011 -0.358966 -0.352583 -0.349002 -0.344339 -0.329231 -0.316563 -0.303739 -0.299855 -0.288779 -0.287374 -0.278551 -0.278330 -0.273123 -0.266452 -0.260334 -0.256992 -0.254492 -0.243620 -0.221555 -0.157871 -0.118368 -0.088479 -0.087226 -0.055108 -0.039013 -0.018220 0.003576 0.036358 0.039781 0.057969 0.064699 0.082145 0.092010 0.102706 0.103076 0.104701 0.116892 0.118946 0.124033 0.131386 0.132814 0.137591 0.138684 0.141964 0.156020 0.158127 0.163134 0.169796 0.177206 0.178116 0.190744 0.192367 0.195231 0.200398 0.218448 0.221391 0.229057 0.238133 0.247478 0.256332 0.274135 0.281522 0.283765 0.288570 0.294107 0.295417 0.302576 0.307123 0.315435 0.317018 0.329867 0.340912 0.345308 0.352209 0.358937 0.365453 0.368058 0.376151 0.378480 0.387979 0.393681 0.396741 0.405000 0.408906 0.421306 0.428739 0.449541 0.455502 0.464055 0.466796 0.482457 0.497899 0.501508 0.506660 0.513800 0.524012 0.534479 0.548439 0.559656 0.574385 0.588612 0.596380 0.602358 0.622518 0.627290 0.629559 0.652057 0.656457 0.669830 0.682309 0.712865 0.718952 0.727555 0.740996 0.750479 0.769608 0.795354 0.813465 0.820095 0.823969 0.851249 0.874629 0.875068 0.885170 0.888553 0.913922 0.936056 0.942525 0.961335 0.985585 0.999688 1.016626 1.022638 1.031092 1.037641 1.055519 1.058876 1.081513 1.103723 1.129128 1.136792 1.149669 1.162162 1.185006 1.209364 1.235116 1.270266 1.273512 1.300487 1.324994 1.353068 1.368621 1.411494 1.427904 1.470857 1.532937 1.549654 1.729587 5.056762 5.066497 5.122282 7.386036 22.221302 22.427427 22.487115 22.526617 22.573389 22.580318 22.611008 22.616561 22.642024 22.664645 22.680948 22.728183 31.324376 31.387029 31.500108 41.415806 41.428433 41.432650 41.538255 191.626697</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">121.097923 29.116461 29.116990 29.118704 29.118717 22.046784 22.047893 22.045869 15.954910 15.953227 15.956372 15.954385 15.953883 15.955019 15.954187 15.960322 15.955499 15.956575 15.956689 15.956270 18.406260 17.468237 17.474418 17.476564 2.500614 2.517260 2.819908 2.117266 2.857820 1.587026 1.761772 1.860262 1.650957 1.700322 2.095024 1.548109 1.337100 2.253660 1.717617 1.530508 1.632447 1.645734 1.560955 2.019100 1.977453 1.739778 1.790014 2.086565 1.338220 2.266610 1.327373 1.212082 1.215243 1.172880 2.356281 1.274411 1.590507 0.972600 1.096634 1.073065 1.414710 1.020582 1.472609 1.150123 1.063868 1.385501 1.227809 1.298114 1.407070 2.064546 1.640155 2.006378 2.373840 2.158736 2.284577 2.302679 2.532835 2.019066 1.867408 2.409043 3.109147 1.668858 2.125609 2.047046 2.601948 2.794699 2.944828 1.471816 2.700514 1.882711 1.262872 1.573004 1.156013 1.261372 1.174056 1.254648 1.198216 1.628310 1.692467 1.474881 1.248437 1.534866 1.869229 1.592927 1.101578 1.097965 1.374958 1.164028 1.263335 1.343506 1.544601 1.366558 2.067114 1.533399 1.546301 1.429701 1.945036 1.349344 1.305589 1.431508 1.319597 1.601257 1.163620 1.651521 1.714637 1.336925 1.695690 1.411020 1.718279 1.979999 1.623572 1.680998 1.969569 2.207391 2.100513 2.674649 1.856053 1.779457 1.164204 2.038993 2.105883 2.107517 1.899808 2.116625 1.420635 2.294504 2.340663 2.078076 2.339395 2.773068 2.190990 2.284985 2.130513 2.014943 2.699929 2.661903 2.138936 2.342055 2.630051 3.221485 2.599772 2.105303 2.233897 2.317603 2.087620 2.278360 2.373326 2.528159 2.401303 2.457247 2.430490 2.358394 2.355854 2.500202 2.490966 2.488351 2.545622 2.410154 2.524079 2.723920 2.593488 2.780976 2.946612 2.896222 2.840065 2.787508 2.883332 3.144906 3.023138 2.870373 3.045416 3.034567 3.023656 2.904407 3.035160 2.731051 2.654502 2.972246 2.672874 2.677271 2.663201 2.636364 2.633298 2.604438 3.003005 2.780831 2.654565 2.752256 3.435628 2.968095 3.906129 3.199393 4.499755 3.247601 4.061107 4.827593 4.533458 5.357984 13.857564 13.840549 13.881671 29.741353 57.407922 57.415778 57.409538 57.407083 57.403523 57.396741 57.385282 57.397793 57.395736 57.397072 57.384677 57.384670 80.066825 80.085495 80.054923 105.854772 105.852879 105.851809 105.838533 495.407131</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.323791887451D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7416S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 22:44:18 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">1.146070 -0.501440 -0.570580 -0.173751 -0.173899 0.080738 -0.656859 0.038919 0.211737 0.093503 -0.708958 -0.728429 -0.708952 -0.807295 -0.119831 -0.113285 -0.221095 -0.366668 -0.341161 0.371951 0.209302 0.233770 0.223618 0.211175 0.224034 0.224058 0.224790 0.229470 0.208732 0.252928 0.245035 0.240504 0.347539 0.289905 0.293302 0.296060 0.295064</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">0.74109 1.22729 0.97874 1.00405 1.15209 0.58743 1.79775 1.79658 1.79577 0.20978 0.20892 0.20851 0.70124 0.69634 0.69244 0.52336 0.40193 0.31375 1.13289 0.85886 0.98360 1.01536 1.19066 1.22121 0.83998 0.47668 0.49356 0.29255 1.13288 0.85886 0.98237 1.01495 1.20706 0.94371 1.10608 0.49407 0.34622 0.44165 1.13277 0.85881 0.99282 0.93095 1.28658 0.98244 1.01404 0.42752 0.27891 0.29093 1.13277 0.85881 0.99284 0.93101 1.08079 1.22216 0.98003 0.31603 0.40848 0.27278 1.15982 0.83021 0.89165 0.75821 1.00586 0.87642 1.01073 0.17806 0.01861 0.24488 1.15981 0.83046 0.86471 0.91323 1.02079 0.89767 0.97378 0.32044 0.13023 0.38223 1.15967 0.83046 0.89552 0.64563 0.98737 0.97132 0.94871 0.19876 0.19906 0.13666 1.17440 0.81398 0.72885 0.49548 0.86508 0.83876 0.85739 -0.00612 0.03386 0.00951 1.17450 0.81402 0.76932 0.37974 0.81044 0.86702 0.83739 0.04351 0.05277 0.14461 1.17427 0.81428 0.72528 0.70154 0.86314 0.92514 0.90966 0.14156 0.22958 0.20640 1.17426 0.81424 0.72586 0.70713 0.89865 0.91931 0.88529 0.16913 0.22056 0.18609 1.17428 0.81427 0.72520 0.70090 0.92448 0.87815 0.89511 0.23761 0.16684 0.17282 1.17417 0.81433 0.72230 0.71695 0.92178 0.92126 0.89666 0.22245 0.22057 0.17681 1.17448 0.81386 0.75550 0.58509 0.81093 0.84273 0.90625 0.03733 0.08319 0.04759 1.17439 0.81403 0.75795 0.54900 0.89775 0.83116 0.88284 0.09692 0.02188 0.15076 1.17438 0.81405 0.75589 0.55678 0.86190 0.88033 0.87221 -0.00389 0.16934 0.12587 1.17439 0.81405 0.75728 0.56383 0.86357 0.87653 0.87220 0.08518 0.18974 0.14295 1.17439 0.81405 0.75753 0.56181 0.90076 0.83410 0.87677 0.15089 0.10518 0.15554 1.17443 0.81400 0.77271 0.35990 0.80521 0.84279 0.91520 -0.01119 0.00902 -0.07747 0.51284 0.27907 0.51011 0.25929 0.50970 0.26984 0.51091 0.28585 0.51028 0.26868 0.50942 0.26143 0.50977 0.26984 0.51028 0.26265 0.51276 0.27967 0.51050 0.24302 0.50283 0.23976 0.50443 0.26305 0.48599 0.21022 0.50403 0.20241 0.50464 0.20148 0.50457 0.19726 0.50450 0.19763</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.962957 -0.505359 -0.527837 -0.195768 -0.195714 0.025574 -0.493359 0.026838 0.188822 0.106669 -0.690844 -0.700521 -0.689663 -0.787275 -0.056943 -0.176683 -0.206847 -0.339724 -0.331026 0.395392 0.208098 0.230605 0.220461 0.203249 0.221042 0.229146 0.220388 0.227064 0.207573 0.246484 0.257410 0.232516 0.303791 0.293562 0.293878 0.298171 0.297871</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">2.11240696e+00 8.59554952e-01 8.67033007e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3692 2.1848 2.2038</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2015</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.5071 -144.0403 -126.5880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.1106 7.0037 -6.5600</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2047 -10.3285 7.1238 15.1106 7.0037 -6.5600</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">184.2991 96.9672 4.2213 20.5956 -58.1056 17.7320 -11.8031 19.3772 8.0111 -6.9854</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7957.8537 -2815.4732 -844.5951 220.3193 58.5372 -102.2254 40.4289 -66.1765 2.5328 -1685.7915 -1329.7785 -586.7773 -23.0403 -44.5250 -29.0615</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1329.1546048</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.596E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.154E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3826278,-7.6790002,5.2963724,11.2343914,5.2070657,-4.8771668</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17N3O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.112407 0.859555 0.867033</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.34559429"
                        y3="-2.35095446"
                        z3="-0.28124185">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000117131 0.000023147 0.000149292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000037790 0.000015222 -0.000160731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000052444 -0.000065612 0.000065776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000055809 -0.000173968 0.000139452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000178173 0.000020052 -0.000174880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000112228 -0.000124018 0.000205758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026309 0.000318446 -0.000094735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000304006 0.000227863 0.000020142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000056570 0.000049950 -0.000008989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000145564 0.000057391 -0.000171164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000052388 -0.000010707 0.000064937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009168 -0.000051066 0.000014210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007742 -0.000055353 -0.000029541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008009 0.000016565 0.000039051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000240065 -0.000146483 -0.000011007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025661 0.000095736 -0.000027440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000112893 -0.000002298 0.000039743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000037572 -0.000024001 -0.000026952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017824 -0.000016613 -0.000019645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000025306 -0.000022251 0.000011139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000039229 -0.000025549 0.000043749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007826 -0.000033090 -0.000020344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009640 0.000030490 -0.000010048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013538 0.000027975 -0.000015170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000031480 0.000010448 0.000012674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004247 -0.000015576 -0.000021045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013282 0.000026049 -0.000018202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000032363 0.000004718 0.000012148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000031083 0.000018838 0.000036218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000017640 -0.000007584 0.000002115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000028981 -0.000031280 0.000018634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000026730 -0.000058020 0.000002779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010543 -0.000102513 -0.000055356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000022402 0.000009758 0.000000981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000015367 0.000009130 -0.000008647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010194 0.000005305 -0.000004759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000033 -0.000001101 -0.000000143</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.84355227"
                        y3="-2.35844852"
                        z3="-1.82924467"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.05530164"
                        y3="-3.71966819"
                        z3="0.54719372"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.71019844"
                        y3="2.18155277"
                        z3="-0.85128211"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.42441978"
                        y3="1.04245509"
                        z3="0.99170591"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.9851527"
                        y3="-0.22083239"
                        z3="0.23030278"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.54666652"
                        y3="-1.36066311"
                        z3="0.88774298"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.58183071"
                        y3="1.25729128"
                        z3="0.0391319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.48282797"
                        y3="1.68993339"
                        z3="-0.0851295"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.08216599"
                        y3="0.39143935"
                        z3="0.63156581"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.90122814"
                        y3="1.50344663"
                        z3="-0.70676781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.48154266"
                        y3="2.04246743"
                        z3="-1.21287724"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.51600273"
                        y3="2.85646718"
                        z3="0.94899847"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.9176265"
                        y3="-0.14365969"
                        z3="1.78260744"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.16412104"
                        y3="-1.22659223"
                        z3="-0.17242563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.30888189"
                        y3="-0.22650408"
                        z3="-1.14722987"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.08303774"
                        y3="-1.46199648"
                        z3="0.8629231"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.44883865"
                        y3="0.60048513"
                        z3="-1.07603014"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.22379749"
                        y3="-0.63624301"
                        z3="0.93106661"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.3790088"
                        y3="0.38101111"
                        z3="-0.03646436"/>
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                        id="a21"
                        x3="5.6647864"
                        y3="1.25844816"
                        z3="0.05378146"/>
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                        id="a22"
                        x3="4.89563715"
                        y3="0.69907742"
                        z3="-1.46430714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.21270488"
                        y3="2.44067133"
                        z3="-1.20332552"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.80217574"
                        y3="2.97453608"
                        z3="-1.71381401"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.46500542"
                        y3="2.19112297"
                        z3="-0.8094727"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.42923229"
                        y3="1.23655095"
                        z3="-1.96488291"/>
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                        id="a27"
                        x3="3.82084339"
                        y3="3.79094498"
                        z3="0.44299597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.51704732"
                        y3="3.01689034"
                        z3="1.39342459"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.23348084"
                        y3="2.67129735"
                        z3="1.76916757"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.78410365"
                        y3="0.4972627"
                        z3="1.99888748"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.3057463"
                        y3="-0.22502207"
                        z3="2.70201633"/>
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                        id="a32"
                        x3="4.30519141"
                        y3="-1.16031114"
                        z3="1.55983941"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.25990463"
                        y3="-2.06748397"
                        z3="1.18446309"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.56131525"
                        y3="-0.11228602"
                        z3="-1.93743592"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.91628299"
                        y3="-2.27443112"
                        z3="1.57689775"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.62614955"
                        y3="1.4004294"
                        z3="-1.79895887"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.9820395"
                        y3="-0.76458355"
                        z3="1.7073789"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2110999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,13,18,19,16,17,10,20,15,9,6,7,8,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s6s9;s9;s9;s9;s10;s1;s15;s15;s16;s17;s8s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229180</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N3O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.34559"
                        y3="-2.35095"
                        z3="-0.28124"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.84355"
                        y3="-2.35845"
                        z3="-1.82925"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0553"
                        y3="-3.71967"
                        z3="0.54719"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.7102"
                        y3="2.18155"
                        z3="-0.85128"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.42442"
                        y3="1.04245"
                        z3="0.99171"/>
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                        id="a6"
                        x3="1.98515"
                        y3="-0.22083"
                        z3="0.2303"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.54667"
                        y3="-1.36066"
                        z3="0.88774"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.58183"
                        y3="1.25729"
                        z3="0.03913"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.48283"
                        y3="1.68993"
                        z3="-0.08513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.08217"
                        y3="0.39144"
                        z3="0.63157"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.90123"
                        y3="1.50345"
                        z3="-0.70677"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.48154"
                        y3="2.04247"
                        z3="-1.21288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5160"
                        y3="2.85647"
                        z3="0.9490"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.91763"
                        y3="-0.14366"
                        z3="1.78261"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.16412"
                        y3="-1.22659"
                        z3="-0.17243"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.30888"
                        y3="-0.2265"
                        z3="-1.14723"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.08304"
                        y3="-1.4620"
                        z3="0.86292"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.44884"
                        y3="0.60049"
                        z3="-1.07603"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.2238"
                        y3="-0.63624"
                        z3="0.93107"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.37901"
                        y3="0.38101"
                        z3="-0.03646"/>
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                        id="a21"
                        x3="5.66479"
                        y3="1.25845"
                        z3="0.05378"/>
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                        id="a22"
                        x3="4.89564"
                        y3="0.69908"
                        z3="-1.46431"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.2127"
                        y3="2.44067"
                        z3="-1.20333"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.80218"
                        y3="2.97454"
                        z3="-1.71381"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.46501"
                        y3="2.19112"
                        z3="-0.80947"/>
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                        id="a26"
                        x3="2.42923"
                        y3="1.23655"
                        z3="-1.96488"/>
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                        id="a27"
                        x3="3.82084"
                        y3="3.79095"
                        z3="0.4430"/>
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                        id="a28"
                        x3="2.51705"
                        y3="3.01689"
                        z3="1.39343"/>
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                        id="a29"
                        x3="4.23348"
                        y3="2.6713"
                        z3="1.76917"/>
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                        id="a30"
                        x3="4.7841"
                        y3="0.49726"
                        z3="1.99889"/>
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                        id="a31"
                        x3="3.30575"
                        y3="-0.22502"
                        z3="2.70202"/>
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                        id="a32"
                        x3="4.30519"
                        y3="-1.16031"
                        z3="1.55984"/>
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                        id="a33"
                        x3="2.25991"
                        y3="-2.06748"
                        z3="1.18446"/>
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                        id="a34"
                        x3="-0.56132"
                        y3="-0.11229"
                        z3="-1.93744"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.91628"
                        y3="-2.27443"
                        z3="1.5769"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.62615"
                        y3="1.40043"
                        z3="-1.79896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.98204"
                        y3="-0.76458"
                        z3="1.70738"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C12H17N3O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2110999999998</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/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,13,18,19,16,17,10,20,15,9,6,7,8,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s6s9;s9;s9;s9;s10;s1;s15;s15;s16;s17;s8s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16673.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=000229180-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229180</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000321 0.000096 0.076714 0.027958</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">-1.484421e-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">1699.7420764596</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.345594"
                                 y3="-2.350954"
                                 z3="-0.281242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.843552"
                                 y3="-2.358449"
                                 z3="-1.829245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.055302"
                                 y3="-3.719668"
                                 z3="0.547194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.710198"
                                 y3="2.181553"
                                 z3="-0.851282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.42442"
                                 y3="1.042455"
                                 z3="0.991706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.985153"
                                 y3="-0.220832"
                                 z3="0.230303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.546667"
                                 y3="-1.360663"
                                 z3="0.887743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.581831"
                                 y3="1.257291"
                                 z3="0.039132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.482828"
                                 y3="1.689933"
                                 z3="-0.08513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.082166"
                                 y3="0.391439"
                                 z3="0.631566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.901228"
                                 y3="1.503447"
                                 z3="-0.706768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.481543"
                                 y3="2.042467"
                                 z3="-1.212877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.516003"
                                 y3="2.856467"
                                 z3="0.948998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.917626"
                                 y3="-0.14366"
                                 z3="1.782607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.164121"
                                 y3="-1.226592"
                                 z3="-0.172426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.308882"
                                 y3="-0.226504"
                                 z3="-1.14723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.083038"
                                 y3="-1.461996"
                                 z3="0.862923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.448839"
                                 y3="0.600485"
                                 z3="-1.07603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.223797"
                                 y3="-0.636243"
                                 z3="0.931067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.379009"
                                 y3="0.381011"
                                 z3="-0.036464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.664786"
                                 y3="1.258448"
                                 z3="0.053781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.895637"
                                 y3="0.699077"
                                 z3="-1.464307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.212705"
                                 y3="2.440671"
                                 z3="-1.203326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.802176"
                                 y3="2.974536"
                                 z3="-1.713814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.465005"
                                 y3="2.191123"
                                 z3="-0.809473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.429232"
                                 y3="1.236551"
                                 z3="-1.964883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.820843"
                                 y3="3.790945"
                                 z3="0.442996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.517047"
                                 y3="3.01689"
                                 z3="1.393425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.233481"
                                 y3="2.671297"
                                 z3="1.769168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.784104"
                                 y3="0.497263"
                                 z3="1.998887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.305746"
                                 y3="-0.225022"
                                 z3="2.702016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.305191"
                                 y3="-1.160311"
                                 z3="1.559839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.259905"
                                 y3="-2.067484"
                                 z3="1.184463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.561315"
                                 y3="-0.112286"
                                 z3="-1.937436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.916283"
                                 y3="-2.274431"
                                 z3="1.576898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.62615"
                                 y3="1.400429"
                                 z3="-1.798959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.98204"
                                 y3="-0.764584"
                                 z3="1.707379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N3O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2110999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,13,18,19,16,17,10,20,15,9,6,7,8,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s6s9;s9;s9;s9;s10;s1;s15;s15;s16;s17;s8s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.626140 0.000000 1.626024 2.849863 0.000000 6.813927 7.239625 7.712985 0.000000 6.813860 7.668858 7.273428 2.281285 0.000000 2.736284 3.180314 4.008316 7.195068 7.554959 0.000000 1.946735 2.978585 2.811592 7.397287 7.374404 1.386979 0.000000 6.115684 6.782270 6.821382 1.289797 1.289771 6.733994 6.718059 0.000000 5.119518 5.137812 6.435181 8.243443 8.995436 2.448173 3.741836 8.077211 0.000000 3.980297 4.316117 5.105901 8.131684 8.539059 1.318835 2.343767 7.735472 1.536317 0.000000 5.982581 5.713049 7.234387 9.636401 10.474557 3.514930 4.690274 9.515533 1.559830 2.517278 0.000000 4.973165 4.736136 6.495129 7.202169 8.268280 2.729779 4.107054 7.216320 1.548762 2.547275 2.530131 0.000000 6.219503 6.485058 7.442006 8.447893 9.122698 3.511381 4.654699 8.304224 1.559270 2.522963 2.547758 2.531088 0.000000 4.678785 5.234567 5.406628 9.315757 9.450197 2.479930 2.811285 8.788808 2.653216 1.519612 3.142837 3.976734 3.139581 0.000000 1.885542 2.838468 2.867102 4.964973 4.965272 3.330416 2.913813 4.230269 5.487064 4.614692 6.672862 5.006011 6.311301 5.551491 0.000000 2.828518 3.105367 4.115126 4.177951 4.808634 3.570476 3.685321 3.784349 5.268897 4.777789 6.461594 4.418129 6.097409 5.992261 1.404056 0.000000 2.828005 4.076313 3.125582 4.807902 4.177762 4.300102 3.631204 3.783797 6.466245 5.492548 7.748403 6.117647 7.071477 6.212230 1.404198 2.483238 0.000000 4.141441 4.490263 5.250648 2.768399 3.650336 4.694822 4.864830 2.494922 6.111747 5.792374 7.414525 5.138746 6.691004 7.018364 2.409401 1.410136 2.854326 0.000000 4.141314 5.208516 4.517450 3.650497 2.768474 5.272267 4.825348 2.495050 7.170953 6.396171 8.560187 6.657544 7.591064 7.208861 2.410078 2.855539 1.409909 2.481631 0.000000 4.625604 5.343101 5.380587 2.382844 2.382928 5.404407 5.305645 1.490088 6.985732 6.495626 8.382809 6.204067 7.391902 7.538248 2.740183 2.426582 2.425925 1.412120 1.412449 0.000000 6.436911 6.314430 7.516077 10.455217 11.130896 3.969777 4.951176 10.246628 2.228546 2.784864 1.105206 3.514562 2.823534 2.829720 7.270527 7.230460 8.251321 8.218291 9.130520 9.086708 0.000000 5.604036 5.089306 6.855675 9.738871 10.613835 3.491254 4.581514 9.612197 2.209062 2.788548 1.104947 2.774124 3.518773 3.494161 6.488284 6.281186 7.667342 7.355393 8.570070 8.402956 1.791390 0.000000 6.891929 6.520186 8.222707 9.932526 10.950872 4.422215 5.680013 9.943693 2.192360 3.479278 1.105431 2.760055 2.772036 4.155935 7.428020 7.046138 8.528075 7.880466 9.230255 8.911864 1.783913 1.789355 0.000000 6.037210 5.682452 7.580887 7.603193 8.872973 3.828511 5.209448 7.781087 2.183141 3.500227 2.753954 1.105665 2.759358 4.815842 5.979704 5.241037 7.084328 5.797935 7.506362 6.909915 3.776756 3.102023 2.521162 0.000000 4.707714 4.703695 6.226175 6.175352 7.213034 2.677539 3.937308 6.177087 2.201698 2.816144 3.505863 1.103713 2.782354 4.264439 4.358774 3.695057 5.360112 4.233126 5.745289 5.228625 4.387853 3.797926 3.776592 1.794323 0.000000 4.477319 3.931514 6.042366 7.287290 8.393982 2.672080 3.957514 7.291880 2.202065 2.807505 2.786548 1.103517 3.506551 4.261922 4.710856 4.096655 5.969860 4.999022 6.621980 6.179516 3.813698 2.573443 3.126915 1.795192 1.782109 0.000000 7.093997 7.200166 8.402349 8.777469 9.660754 4.416939 5.648782 8.785638 2.192584 3.483941 2.778819 2.755506 1.105538 4.157528 7.099598 6.706921 7.913630 7.196901 8.334576 7.980940 3.156763 3.788487 2.543796 2.521118 3.110962 3.776161 0.000000 6.027725 6.486945 7.222016 7.613775 8.193087 3.481179 4.512241 7.438035 2.208998 2.791555 3.519324 2.782727 1.105063 3.478816 5.831812 5.622479 6.442254 6.049566 6.820297 6.614826 3.846430 4.381390 3.787046 3.120581 2.577100 3.802046 1.789514 0.000000 6.674043 7.052556 7.732712 9.332524 9.825102 3.973348 4.924691 9.094073 2.228223 2.795964 2.817804 3.515296 1.105324 2.832654 6.935231 6.900755 7.602881 7.552272 8.200807 8.152038 2.643356 3.844927 3.138119 3.777797 3.813714 4.388274 1.783988 1.790744 0.000000 5.745581 6.191739 6.500114 10.054952 10.272566 3.387872 3.894551 9.598907 2.731100 2.185717 2.889064 4.243215 2.876837 1.099247 6.562595 6.895388 7.230958 7.860104 8.157914 8.413833 2.266813 3.470862 3.770239 4.883551 4.666097 4.669416 3.767892 3.443059 2.254414 0.000000 4.709768 5.580881 5.236525 9.092463 8.985959 2.802383 2.770492 8.455890 3.386236 2.171814 4.141615 4.598609 3.551458 1.107398 5.407890 6.009284 5.826780 6.933278 6.777927 7.249310 3.844334 4.554115 5.098442 5.476341 4.642913 4.968342 4.636430 3.583915 3.181126 1.789309 0.000000 4.526104 4.990428 5.063330 9.912558 9.992011 2.834231 2.846280 9.334694 3.392063 2.182982 3.548010 4.612096 4.138895 1.110591 5.737465 6.302225 6.433209 7.460907 7.573352 7.998174 3.157072 3.598807 4.628794 5.483869 4.991233 4.657020 5.098712 4.546885 3.837992 1.780357 1.782757 0.000000 2.427598 3.342627 2.827737 8.413139 8.292028 2.096672 1.047066 7.692546 4.150372 2.651058 4.827514 4.763198 5.087093 2.609006 3.777857 4.643516 4.396721 5.865165 5.673063 6.267626 4.892186 4.649401 5.894406 5.840893 4.769002 4.567680 6.107986 5.095159 5.166520 3.689552 2.606035 2.268714 0.000000 2.928668 2.651529 4.423438 4.863605 5.793366 3.345949 3.739475 4.684774 4.799388 4.486476 5.827908 3.798280 5.811155 5.822424 2.172628 1.093768 3.461122 2.193812 3.948626 3.434594 6.678936 5.537191 6.355770 4.570727 3.268634 3.280775 6.332849 5.510235 6.669132 6.666310 6.040810 6.083763 4.639864 0.000000 2.928247 4.384696 2.652574 5.792911 4.863251 4.609966 3.647181 4.684328 6.901371 5.743258 8.121942 6.764564 7.498673 6.214257 2.173442 3.461765 1.094357 3.948010 2.193251 3.434221 8.501396 8.030749 8.988009 7.787445 6.088436 6.614734 8.425505 6.905516 7.894098 7.263301 5.721499 6.320466 4.199688 4.342966 0.000000 5.020717 5.115556 6.237789 2.418988 3.968157 5.292495 5.679296 2.687704 6.351428 6.285729 7.606899 5.181142 6.884574 7.617928 3.418242 2.192454 3.946399 1.092692 3.458071 2.170806 8.496612 7.561823 7.929977 5.652591 4.282736 5.060758 7.232195 6.265520 7.835890 8.375632 7.621565 8.116797 6.693337 2.563401 5.040329 0.000000 5.019920 6.191482 5.136018 3.969469 2.420338 6.171289 5.620829 2.689010 8.059901 7.238561 9.480745 7.627931 8.361089 7.924388 3.418740 3.947670 2.192190 3.458538 1.092732 2.171871 9.994413 9.540181 10.163129 8.468245 6.688875 7.654702 9.123404 7.525706 8.905273 8.861293 7.375110 8.297986 6.397880 5.040985 2.562033 4.338217 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17N3O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.166926"
                                 y3="2.263391"
                                 z3="0.42257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.63041"
                                 y3="2.210877"
                                 z3="1.980375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.172238"
                                 y3="3.659493"
                                 z3="-0.338889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.6715"
                                 y3="-2.5300"
                                 z3="0.629073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.400834"
                                 y3="-1.328264"
                                 z3="-1.167636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.91968"
                                 y3="0.244967"
                                 z3="-0.161442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.440078"
                                 y3="1.396437"
                                 z3="-0.767916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.569461"
                                 y3="-1.553804"
                                 z3="-0.207709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.502153"
                                 y3="-1.606235"
                                 z3="0.088322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.053813"
                                 y3="-0.291498"
                                 z3="-0.567978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.895955"
                                 y3="-1.386037"
                                 z3="0.753076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.49528"
                                 y3="-2.066806"
                                 z3="1.171255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.614825"
                                 y3="-2.712143"
                                 z3="-1.00511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.886645"
                                 y3="0.344489"
                                 z3="-1.668492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.283103"
                                 y3="1.075635"
                                 z3="0.217821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.399612"
                                 y3="0.018458"
                                 z3="1.134433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.189917"
                                 y3="1.322519"
                                 z3="-0.825494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.495817"
                                 y3="-0.85705"
                                 z3="0.991944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.28705"
                                 y3="0.44804"
                                 z3="-0.964886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.412995"
                                 y3="-0.626364"
                                 z3="-0.056698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.6628"
                                 y3="-1.063973"
                                 z3="0.025268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.834565"
                                 y3="-0.625051"
                                 z3="1.551849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.24226"
                                 y3="-2.332796"
                                 z3="1.206615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.85038"
                                 y3="-3.008222"
                                 z3="1.629661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.496198"
                                 y3="-2.241863"
                                 z3="0.736083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.38728"
                                 y3="-1.306214"
                                 z3="1.963458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.954164"
                                 y3="-3.656992"
                                 z3="-0.542158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.634762"
                                 y3="-2.895875"
                                 z3="-1.481434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.339877"
                                 y3="-2.448728"
                                 z3="-1.796725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.78799"
                                 y3="-0.241597"
                                 z3="-1.897451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.291484"
                                 y3="0.446145"
                                 z3="-2.596813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.218964"
                                 y3="1.364963"
                                 z3="-1.38282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.124009"
                                 y3="2.151597"
                                 z3="-1.009408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.66456"
                                 y3="-0.102482"
                                 z3="1.935307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.047865"
                                 y3="2.179464"
                                 z3="-1.49114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.649216"
                                 y3="-1.702527"
                                 z3="1.666936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.033755"
                                 y3="0.581803"
                                 z3="-1.751399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N3O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2110999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,13,18,19,16,17,10,20,15,9,6,7,8,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s6s9;s9;s9;s9;s10;s1;s15;s15;s16;s17;s8s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4115202 0.1633628 0.1335898</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= 12561 NPrTT= 63305 LenC2= 10696 LenP2D= 33264.</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= 242 RedAO= T EigKep= 6.37D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 232 233 233 233 233 MxSgAt= 37 MxSgA2= 37.</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">-1328.27840083229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.34706661626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068665783968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.20555351111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">14.141513105145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.35400039841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-14.148446887294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.03822124910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.315779149309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.07982074790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.041599498803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.05800570681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021815041091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.09328070476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035274997953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15339020046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060109495695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15153593441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001854266048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15018045576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001355478650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15042345698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243001222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.13348390040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016939556584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.14276458794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009280687543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15378053245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011015944513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15455003201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000769499553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15456859986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018567855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15457826306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009663195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15458030087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002037811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15458040292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15458042255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15458042477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15458042494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15458042495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.15458042497</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">-1329.15458042</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.323791998764e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.517890648463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.165201992815e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197620 IEndB=      197620 NGot=   402653184 MDV=   402531011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531011 LenY=   402472006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652568 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.02D+02 1.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 3.81D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.22D+00 2.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.71D-03 4.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.04D-07 5.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.34D-11 6.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.57D-15 5.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 543 with 114 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 207.10 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">257.615 4.611 203.146 8.693 -16.816 160.529</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">422.443 -13.478 434.463 53.331 -78.559 411.250</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">PT3832.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 23:00:30 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-88.30974 -18.81771 -18.81767 -18.78491 -18.78391 -14.22820 -14.07861 -14.05085 -10.00038 -9.98866 -9.96779 -9.96371 -9.96297 -9.96292 -9.96248 -9.93804 -9.92273 -9.89949 -9.89941 -9.88761 -7.90148 -5.92142 -5.91956 -5.91849 -1.12733 -0.99244 -0.97239 -0.94136 -0.89819 -0.84558 -0.79106 -0.77224 -0.73456 -0.73177 -0.68981 -0.67934 -0.63126 -0.62668 -0.61973 -0.60700 -0.57233 -0.55726 -0.52040 -0.51890 -0.48739 -0.48556 -0.47737 -0.46219 -0.44745 -0.44559 -0.44360 -0.43015 -0.42600 -0.42008 -0.40853 -0.40097 -0.39718 -0.39375 -0.37950 -0.37101 -0.35897 -0.35258 -0.34900 -0.34434 -0.32923 -0.31656 -0.30374 -0.29986 -0.28878 -0.28738 -0.27856 -0.27833 -0.27312 -0.26645 -0.26033 -0.25700 -0.25449 -0.24362 -0.22155</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.15788 -0.11837 -0.08848 -0.08723 -0.05511 -0.03902 -0.01822 0.00358 0.03636 0.03978 0.05797 0.06470 0.08215 0.09201 0.10270 0.10308 0.10470 0.11690 0.11895 0.12403 0.13138 0.13281 0.13759 0.13868 0.14196 0.15603 0.15813 0.16314 0.16979 0.17720 0.17811 0.19074 0.19237 0.19522 0.20040 0.21845 0.22138 0.22903 0.23808 0.24747 0.25633 0.27414 0.28152 0.28376 0.28856 0.29410 0.29542 0.30256 0.30711 0.31544 0.31702 0.32987 0.34090 0.34531 0.35222 0.35894 0.36544 0.36805 0.37617 0.37848 0.38795 0.39368 0.39674 0.40499 0.40889 0.42130 0.42875 0.44953 0.45551 0.46404 0.46678 0.48245 0.49790 0.50149 0.50667 0.51379 0.52401 0.53448 0.54843 0.55965 0.57439 0.58862 0.59638 0.60237 0.62252 0.62727 0.62955 0.65206 0.65646 0.66982 0.68231 0.71289 0.71895 0.72756 0.74100 0.75048 0.76961 0.79534 0.81346 0.82012 0.82398 0.85124 0.87462 0.87507 0.88517 0.88856 0.91393 0.93606 0.94254 0.96132 0.98558 0.99966 1.01659 1.02264 1.03110 1.03761 1.05552 1.05887 1.08150 1.10372 1.12913 1.13679 1.14967 1.16216 1.18499 1.20935 1.23510 1.27027 1.27351 1.30046 1.32498 1.35305 1.36863 1.41149 1.42792 1.47088 1.53294 1.54966 1.72959 5.05678 5.06649 5.12228 7.38604 22.22130 22.42743 22.48711 22.52661 22.57339 22.58031 22.61101 22.61657 22.64202 22.66464 22.68095 22.72818 31.32437 31.38703 31.50011 41.41580 41.42843 41.43265 41.53825 191.62670</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.963093 -0.505385 -0.527850 -0.195778 -0.195720 0.025578 -0.493373 0.026864 0.188615 0.106678 -0.690732 -0.700539 -0.689420 -0.787309 -0.056948 -0.176685 -0.206862 -0.339590 -0.331155 0.395383 0.208084 0.230580 0.220444 0.203269 0.221042 0.229161 0.220344 0.227024 0.207527 0.246491 0.257423 0.232517 0.303790 0.293512 0.293876 0.298150 0.297903</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.963093 -0.505385 -0.527850 -0.195778 -0.195720 0.025578 -0.189584 0.026864 0.188615 0.106678 -0.031624 -0.047067 -0.034526 -0.050879 -0.056948 0.116827 0.087014 -0.041440 -0.033252 0.395383</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">2.17006711e+00 -7.09251561e-01 -8.59863648e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57614908e+02 4.61068024e+00 2.03145853e+02 8.69298723e+00 -1.68157027e+01 1.60529328e+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">-0.0002 0.0010 0.0016 0.6281 5.0802 8.6105 15.1773 27.5820 29.7050</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">14.8273 27.4542 29.6543 48.5613 63.9208 69.3959 83.4528 105.4159 114.7996 123.2061 162.7293 171.4070 191.5686 200.5299 226.4264 229.8525 251.9515 263.7314 275.8342 281.9037 328.4732 342.7740 347.8382 363.4948 369.6746 386.5605 403.2330 411.1241 438.0924 474.0098 493.0446 506.1123 506.4051 549.1866 574.9538 612.5990 662.6530 664.0397 681.1487 736.7780 782.4539 796.6341 812.7898 844.6023 853.8367 871.3125 922.3970 932.5626 942.7516 949.7671 952.6751 992.1397 994.3322 1000.1181 1000.7820 1006.1660 1032.2654 1049.2824 1053.3381 1086.0575 1104.9419 1146.9509 1171.0910 1202.3883 1217.2984 1225.3430 1278.4277 1282.4709 1304.6551 1369.5809 1374.3642 1377.0536 1387.4820 1392.7988 1406.2884 1424.0942 1452.3118 1453.0736 1458.8395 1464.1944 1465.0001 1468.8311 1483.4032 1485.3218 1498.1502 1573.2867 1582.5549 1607.6690 2957.3054 2977.1994 2979.9105 2988.4832 3032.0839 3073.1791 3076.5827 3078.9503 3082.5822 3086.7543 3095.8042 3120.4455 3163.4484 3170.1983 3188.8352 3191.0882 3217.1458</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">5.5790 3.1334 5.2005 3.8756 6.3247 6.0518 4.8374 1.3155 8.7692 4.4268 3.3645 3.5541 1.8439 7.8106 6.1462 1.9095 1.0729 1.9191 2.7796 1.7844 3.9797 3.0296 2.8798 3.3853 10.5297 3.9381 3.7646 2.8705 4.0861 6.8327 4.2863 5.1268 5.5570 2.6659 3.1591 7.0962 4.6296 3.1605 8.2053 4.2356 8.2725 2.5546 11.1790 2.1769 1.2461 1.5654 1.7499 1.6617 2.1562 1.2199 9.7365 1.3952 4.7160 1.4457 1.3810 1.7006 1.5311 2.1769 2.0763 4.2236 1.2831 2.4212 1.2304 2.8162 8.7714 3.2152 1.3909 1.2453 2.6579 6.7372 1.1847 1.2107 1.1990 5.5237 1.2003 6.7940 2.1551 1.0527 1.0665 1.0475 1.0507 1.0491 1.0508 1.0578 1.0844 9.3572 6.2467 8.4687 1.0441 1.0345 1.0348 1.0356 1.0927 1.0996 1.0995 1.1009 1.1001 1.0993 1.0996 1.0947 1.0909 1.0903 1.0954 1.0968 1.0738</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0007 0.0014 0.0027 0.0054 0.0152 0.0172 0.0198 0.0086 0.0681 0.0396 0.0525 0.0615 0.0399 0.1851 0.1857 0.0594 0.0401 0.0786 0.1246 0.0835 0.2530 0.2097 0.2053 0.2635 0.8478 0.3467 0.3606 0.2859 0.4621 0.9045 0.6139 0.7737 0.8396 0.4737 0.6153 1.5690 1.1978 0.8211 2.2430 1.3547 2.9840 0.9552 4.3512 0.9149 0.5353 0.7002 0.8772 0.8515 1.1291 0.6484 5.2065 0.8091 2.7472 0.8520 0.8149 1.0144 0.9613 1.4121 1.3573 2.9352 0.9230 1.8766 0.9942 2.3988 7.6580 2.8443 1.3394 1.2067 2.6655 7.4457 1.3185 1.3527 1.3600 6.3133 1.3986 8.1181 2.6781 1.3096 1.3373 1.3231 1.3286 1.3335 1.3623 1.3750 1.4340 13.6462 9.2175 12.8962 5.3801 5.4023 5.4139 5.4495 5.9188 6.1186 6.1317 6.1488 6.1588 6.1710 6.2094 6.2803 6.4320 6.4562 6.5626 6.5803 6.5483</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0864 0.2869 0.0070 0.8538 0.9272 0.4660 4.8873 2.1886 4.7965 1.6750 9.4904 1.1603 0.5079 5.8704 4.1774 0.6412 0.2727 5.9207 0.4842 2.6951 8.5490 6.1428 2.8719 21.4630 54.4436 10.0204 30.5635 0.0476 1.9551 25.9121 10.8936 40.9272 24.9534 7.4176 2.8777 0.1769 34.3621 26.5247 34.4442 5.2646 47.4955 45.5213 93.3471 50.1448 1.5453 53.0146 1.6672 3.6221 21.9508 1.2190 53.1978 4.1815 3.6843 1.5680 0.0294 2.1548 1.9264 28.3616 4.3160 4.4736 8.8442 50.3169 12.2510 6.2559 262.2768 3.9634 6.5199 0.1756 6.2223 58.7173 21.4723 9.8686 41.9670 64.7872 3.7827 41.7440 8.2295 5.3724 9.2280 6.0276 0.5988 0.3586 24.3962 32.3579 25.5692 53.5447 16.4248 0.2650 12.5951 28.5426 40.7509 18.5576 14.4911 2.8930 36.8738 12.2837 20.5957 89.2908 30.0365 22.4948 4.3262 3.7838 3.3300 0.9102 15.7706</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">-0.01 -0.09 -0.01 0.01 -0.11 -0.02 0.02 -0.07 0.00 -0.15 0.06 -0.02 -0.16 0.14 0.04 0.05 -0.05 -0.01 -0.02 -0.09 -0.03 -0.14 0.08 0.00 0.16 0.05 0.03 0.08 0.00 -0.01 0.14 0.16 0.02 0.19 0.02 0.04 0.23 0.03 0.06 0.03 0.02 -0.04 -0.04 -0.04 -0.01 -0.05 -0.07 -0.04 -0.06 0.02 0.02 -0.08 -0.03 -0.04 -0.09 0.05 0.02 -0.10 0.03 0.00 0.12 0.18 0.01 0.10 0.18 0.00 0.20 0.19 0.05 0.25 0.05 0.07 0.20 -0.07 0.04 0.13 0.03 0.02 0.29 0.06 0.08 0.24 -0.05 0.06 0.21 0.05 0.05 0.08 0.08 0.01 0.03 -0.09 -0.05 -0.07 0.06 -0.09 -0.06 -0.07 -0.08 -0.03 -0.12 -0.06 -0.05 0.03 0.04 -0.09 -0.04 -0.06 -0.11 0.10 0.05 0.01 0.00 -0.04 0.02 0.00 -0.04 -0.01 0.00 -0.03 0.03 -0.02 0.03 -0.05 0.03 0.10 -0.02 -0.01 -0.05 0.01 0.01 -0.04 -0.01 0.00 0.05 -0.03 -0.01 -0.01 0.02 0.02 0.02 -0.11 -0.01 0.17 -0.14 -0.09 -0.15 0.13 0.05 -0.05 0.11 0.07 0.11 0.01 -0.01 -0.02 0.05 -0.03 -0.04 -0.03 0.01 0.01 0.04 -0.03 -0.02 -0.03 0.02 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                        <array dataType="xsd:double" id="a1.72" size="3">-0.000005211 -0.000005287 0.000007450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">0.000013574 -0.000004935 0.000017892</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.843552"
                        y3="-2.358449"
                        z3="-1.829245"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.055302"
                        y3="-3.719668"
                        z3="0.547194"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.710198"
                        y3="2.181553"
                        z3="-0.851282"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.42442"
                        y3="1.042455"
                        z3="0.991706"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.985153"
                        y3="-0.220832"
                        z3="0.230303"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.546667"
                        y3="-1.360663"
                        z3="0.887743"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.581831"
                        y3="1.257291"
                        z3="0.039132"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.482828"
                        y3="1.689933"
                        z3="-0.08513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.082166"
                        y3="0.391439"
                        z3="0.631566"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.901228"
                        y3="1.503447"
                        z3="-0.706768"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.481543"
                        y3="2.042467"
                        z3="-1.212877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.516003"
                        y3="2.856467"
                        z3="0.948998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.917626"
                        y3="-0.14366"
                        z3="1.782607"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.164121"
                        y3="-1.226592"
                        z3="-0.172426"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.308882"
                        y3="-0.226504"
                        z3="-1.14723"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.083038"
                        y3="-1.461996"
                        z3="0.862923"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.448839"
                        y3="0.600485"
                        z3="-1.07603"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.223797"
                        y3="-0.636243"
                        z3="0.931067"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.379009"
                        y3="0.381011"
                        z3="-0.036464"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.664786"
                        y3="1.258448"
                        z3="0.053781"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.895637"
                        y3="0.699077"
                        z3="-1.464307"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.212705"
                        y3="2.440671"
                        z3="-1.203326"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.802176"
                        y3="2.974536"
                        z3="-1.713814"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.465005"
                        y3="2.191123"
                        z3="-0.809473"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.429232"
                        y3="1.236551"
                        z3="-1.964883"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.820843"
                        y3="3.790945"
                        z3="0.442996"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.517047"
                        y3="3.01689"
                        z3="1.393425"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.233481"
                        y3="2.671297"
                        z3="1.769168"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.784104"
                        y3="0.497263"
                        z3="1.998887"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.305746"
                        y3="-0.225022"
                        z3="2.702016"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.305191"
                        y3="-1.160311"
                        z3="1.559839"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.259905"
                        y3="-2.067484"
                        z3="1.184463"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.561315"
                        y3="-0.112286"
                        z3="-1.937436"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.916283"
                        y3="-2.274431"
                        z3="1.576898"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.62615"
                        y3="1.400429"
                        z3="-1.798959"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.98204"
                        y3="-0.764584"
                        z3="1.707379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2110999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,13,18,19,16,17,10,20,15,9,6,7,8,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s6s9;s9;s9;s9;s10;s1;s15;s15;s16;s17;s8s18s19;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
