<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000065931</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.1913"
                        y3="0.9538"
                        z3="1.0770"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.1267"
                        y3="-1.5890"
                        z3="-0.1582"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.3597"
                        y3="-2.3097"
                        z3="-0.4066"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.4875"
                        y3="-0.3251"
                        z3="0.6129"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.6692"
                        y3="0.4859"
                        z3="-0.6776"/>
                  <atom elementType="N" id="a6" x3="2.6825" y3="1.0700" z3="0.1554"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.4372"
                        y3="-1.3390"
                        z3="0.1067"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.6082"
                        y3="2.2866"
                        z3="-0.3683"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8500"
                        y3="-0.2920"
                        z3="-0.9673"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6616"
                        y3="-0.5961"
                        z3="0.2851"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5762"
                        y3="0.0216"
                        z3="-0.3651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3377"
                        y3="1.1433"
                        z3="-0.1807"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.8596"
                        y3="0.9624"
                        z3="0.3801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.3861"
                        y3="-0.4538"
                        z3="0.4887"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.0595"
                        y3="-1.3149"
                        z3="-0.2374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.5999"
                        y3="1.8551"
                        z3="-0.6669"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.2945"
                        y3="-0.1985"
                        z3="0.3142"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.4527"
                        y3="2.2936"
                        z3="0.3413"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0484"
                        y3="-2.6543"
                        z3="0.2667"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4349"
                        y3="0.2772"
                        z3="-1.7032"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.5353"
                        y3="-1.2079"
                        z3="-1.4786"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0617"
                        y3="-1.1609"
                        z3="1.0059"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.8184"
                        y3="1.2996"
                        z3="-0.6613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.4933"
                        y3="1.6607"
                        z3="0.9347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.6010"
                        y3="-0.7201"
                        z3="1.5296"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.3132"
                        y3="-0.5706"
                        z3="-0.0805"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4451"
                        y3="2.4873"
                        z3="-0.9039"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.4919"
                        y3="2.0782"
                        z3="0.6022"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.0005"
                        y3="2.8794"
                        z3="1.1475"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.4344"
                        y3="2.8700"
                        z3="-0.5888"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.3453"
                        y3="-3.4726"
                        z3="0.0967"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.4525"
                        y3="-2.7303"
                        z3="1.2813"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.8806"
                        y3="-2.7406"
                        z3="-0.4394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 4 O 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.27329999999984</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/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33SSO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;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-19369.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=000065931.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000065931</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 13 13 13 14 14 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 13 10 14 15 17 9 11 16 12 17 18 15 17 19 12 16 10 20 21 22 12 15 14 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8193 1.808 1.8245 1.8147 1.228 1.2363 1.4434 1.3654 1.371 1.3881 1.4173 1.4577 1.4202 1.4418 1.4592 1.3691 1.3171 1.523 1.0989 1.0951 1.0947 1.3682 1.4269 1.5148 1.0954 1.094 1.0957 1.0941 1.0818 1.0929 1.0944 1.0944 1.0922 1.0948 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 10 9 9 11 12 12 17 15 15 17 12 5 5 5 10 10 20 1 1 1 2 2 9 5 5 12 6 6 8 1 1 1 14 14 23 2 2 2 13 13 25 3 3 7 5 5 8 4 4 6 6 6 6 28 28 29 7 7 7 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">13 14 11 16 16 17 18 18 17 19 19 16 10 20 21 20 21 21 2 9 22 9 22 22 12 15 15 8 11 11 14 23 24 23 24 24 13 25 26 25 26 26 7 11 11 8 27 27 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">96.0231 97.4836 127.5074 125.5319 106.9607 119.5191 119.8961 120.5847 126.7446 116.6275 116.6278 104.2532 112.241 106.8983 108.0206 111.7434 111.7191 105.8716 109.6072 110.0584 108.2087 109.6802 108.6175 110.6357 105.0532 130.3853 124.5615 126.404 121.9063 111.6897 106.7759 109.4633 110.0065 111.6555 111.0441 107.8941 108.5459 108.8275 109.622 111.315 110.9169 107.5822 124.9208 123.6017 111.4774 112.0433 122.8505 125.0889 122.3697 121.8394 115.7909 111.5559 108.9622 108.9584 108.8172 108.8201 109.7102 112.8702 108.5912 108.5863 109.2608 109.2625 108.1605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">13 13 13 10 10 10 14 14 14 10 10 10 11 11 11 16 16 16 9 9 16 16 9 9 11 11 17 17 18 18 12 12 18 18 12 12 12 17 17 17 17 17 19 19 15 15 19 19 15 15 15 17 17 17 16 16 12 12 5 5 5 20 20 20 21 21 21 5 5 15 15 5 5 12 12 1 1 1 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">10 10 10 13 13 13 10 10 10 14 14 14 9 9 9 9 9 9 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 12 12 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">2 9 22 14 23 24 1 9 22 13 25 26 10 20 21 10 20 21 12 15 12 15 8 27 8 27 8 11 8 11 4 7 4 7 28 29 30 28 29 30 3 11 3 11 4 6 4 6 31 32 33 31 32 33 6 11 5 27 1 2 22 1 2 22 1 2 22 6 8 6 8 3 7 3 7 2 25 26 2 25 26 2 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-22.2241 98.4831 -140.5148 43.1774 -77.8416 163.7676 -1.0246 -121.9609 117.012 30.2643 -91.0323 151.5557 89.9608 -147.1841 -33.6436 -89.9964 32.8587 146.3992 -179.961 -0.0088 0.0026 179.9548 179.9787 -1.4671 0.0142 178.5684 -179.9971 0.0198 -0.0237 179.9932 -179.9868 -0.0489 0.0399 179.9778 179.9808 59.8195 -59.8567 -0.046 -120.2073 120.1165 179.9897 -0.0261 -0.0046 179.9796 179.9934 0.0551 -0.0123 -179.9506 -0.0516 -121.3572 121.2528 179.9535 58.6479 -58.7421 -179.9584 0.0262 -0.0243 -178.5399 59.7408 -179.5958 -59.7948 -60.3375 60.3258 -179.8732 -178.7487 -58.0854 61.7156 179.9674 -0.018 0.0116 -179.9738 0.0318 -179.9527 179.9757 -0.0088 -48.8147 70.9404 -169.3068 70.7981 -169.4468 -49.694 -168.739 -48.984 70.7688</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 56384 LenC2= 9788 LenP2D= 30811.</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= 234 RedAO= T EigKep= 1.34D-03 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 11 out of a maximum of 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00255 0.00399 0.00479 0.00876 0.00908 0.00928 0.01172 0.01274 0.01394 0.01568 0.01621 0.02024 0.02044 0.02130 0.02326 0.03351 0.04074 0.04189 0.04602 0.04887 0.05037 0.05135 0.05562 0.05692 0.05769 0.06807 0.07565 0.07636 0.07785 0.07791 0.08405 0.09508 0.10149 0.10644 0.11115 0.12200 0.12923 0.15347 0.15793 0.15999 0.16002 0.16006 0.16027 0.16467 0.16910 0.18791 0.19484 0.20620 0.21297 0.23085 0.23689 0.24412 0.24891 0.24967 0.24993 0.24998 0.25000 0.25004 0.25056 0.25135 0.26067 0.26812 0.29087 0.32077 0.33884 0.34149 0.34200 0.34240 0.34266 0.34292 0.34313 0.34331 0.34344 0.34377 0.34472 0.34505 0.35065 0.35814 0.36715 0.37207 0.37455 0.39247 0.40440 0.41486 0.42561 0.43548 0.46795 0.48276 0.50427 0.51504 0.60537 0.85144 0.90063</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49923040D-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">0.00186804 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">3.56025 3.57768 3.60820 3.59010 2.40567 2.38719 2.78665 2.65754 2.61929 2.61871 2.67485 2.78964 2.71608 2.69810 2.79956 2.62591 2.56835 2.92119 2.08448 2.08673 2.08049 2.65437 2.71943 2.89085 2.08344 2.08474 2.08022 2.08561 2.05363 2.07779 2.08388 2.08394 2.07808 2.08276 2.08281 1.63077 1.68746 2.20620 2.22302 1.85326 2.08987 2.10302 2.09030 2.21715 2.05563 2.01039 1.81060 1.96866 1.89189 1.88979 1.92515 1.88945 1.89749 1.90771 1.97755 1.88093 1.88431 1.87948 1.93153 1.83690 2.29008 2.15619 2.20760 2.12524 1.95033 1.87548 1.91309 1.85449 1.95336 1.95237 1.91184 1.90344 1.88696 1.85767 1.94178 1.94720 1.92378 2.13331 2.20689 1.94296 1.97358 2.13684 2.17275 2.13445 2.11384 2.03489 1.87784 1.92029 1.92039 1.92485 1.92492 1.89571 1.87341 1.92039 1.92062 1.93065 1.93013 1.88894 -0.52867 1.57347 -2.56655 0.84491 -1.28152 2.93734 0.14418 -2.01406 2.18298 0.42405 -1.68960 2.52699 1.29227 -2.85390 -0.79831 -1.80340 0.33361 2.38920 -3.11600 0.03154 -0.01240 3.13514 3.11710 -0.02081 0.01399 -3.12393 -3.13297 0.00217 0.00602 3.14116 3.13587 -0.00611 -0.00313 3.13808 -3.13724 1.04846 -1.03962 0.00174 -2.09575 2.09936 -3.12610 0.00769 0.01012 -3.13927 -3.14114 0.00083 0.00570 -3.13551 -0.00550 -2.10738 2.09588 3.13135 1.02947 -1.05045 3.13637 0.00068 -0.00914 3.12869 1.11423 -3.05359 -1.00068 -1.00402 1.11135 -3.11893 -3.07817 -0.96280 1.09010 -3.12850 0.00750 0.00773 -3.13945 -0.02689 3.12291 3.12158 -0.01180 -0.84589 1.23396 -2.89293 1.25523 -2.94810 -0.79181 -2.87489 -0.79503 1.36126</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">0.00004 -0.00001 0.00005 -0.00003 0.00005 0.00003 0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00003 -0.00006 -0.00004 0.00002 -0.00003 -0.00003 -0.00007 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 0.00005 0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="182">0.00001 0.00014 0.00003 0.00011 0.00000 0.00001 0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 -0.00008 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00013 0.00008 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00002 -0.00009 0.00003 0.00002 0.00008 0.00001 -0.00001 -0.00009 0.00006 -0.00003 0.00005 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00010 -0.00011 0.00006 0.00008 0.00005 0.00000 -0.00009 -0.00010 0.00006 0.00005 0.00006 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00008 0.00007 0.00002 0.00000 0.00005 0.00002 -0.00002 -0.00009 0.00001 -0.00001 0.00002 0.00128 0.00130 0.00136 0.00140 0.00142 0.00147 0.00010 0.00009 0.00001 0.00000 -0.00060 -0.00004 -0.00049 0.00007 0.00002 0.00025 -0.00012 0.00011 0.00017 -0.00036 0.00030 -0.00023 0.00004 0.00004 0.00003 -0.00010 -0.00010 -0.00011 -0.00089 0.00048 -0.00086 0.00052 -0.00055 -0.00003 -0.00058 -0.00006 0.00007 0.00010 0.00009 0.00010 0.00013 0.00012 -0.00053 -0.00074 0.00075 0.00018 0.00016 0.00021 0.00025 0.00015 0.00020 0.00023 0.00002 0.00007 0.00011 0.00027 0.00047 0.00028 0.00048 0.00086 -0.00059 0.00085 -0.00060 0.00000 -0.00008 0.00009 -0.00009 -0.00016 0.00000 0.00008 0.00001 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">0.00045 -0.00010 0.00038 -0.00024 0.00012 0.00007 0.00005 0.00004 -0.00008 0.00002 -0.00007 0.00012 -0.00017 -0.00006 0.00010 -0.00004 -0.00001 -0.00009 -0.00007 -0.00003 -0.00011 -0.00003 -0.00005 -0.00005 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 0.00002 -0.00005 -0.00004 0.00024 0.00013 0.00010 0.00002 -0.00010 -0.00002 0.00001 0.00001 -0.00007 -0.00005 0.00012 -0.00003 -0.00003 -0.00020 0.00019 -0.00038 0.00028 0.00017 -0.00030 -0.00021 0.00001 0.00001 0.00010 0.00039 0.00006 0.00010 -0.00016 -0.00003 0.00005 -0.00002 -0.00016 0.00013 0.00005 -0.00011 -0.00003 0.00013 -0.00008 0.00016 -0.00004 -0.00009 -0.00007 0.00013 -0.00014 -0.00004 0.00018 0.00009 -0.00011 0.00001 0.00004 -0.00007 0.00002 0.00010 -0.00014 -0.00015 0.00010 0.00006 0.00003 0.00013 -0.00012 -0.00012 0.00006 0.00001 0.00004 0.00070 0.00036 0.00073 -0.00001 0.00014 -0.00011 -0.00101 -0.00057 -0.00109 0.00098 0.00105 0.00083 0.00116 0.00051 0.00071 0.00012 -0.00053 -0.00034 -0.00054 -0.00060 0.00033 0.00026 0.00066 0.00083 -0.00021 -0.00005 0.00034 0.00022 0.00044 0.00032 0.00109 -0.00035 0.00098 -0.00045 0.00001 -0.00009 0.00006 0.00012 0.00002 0.00017 -0.00002 -0.00043 -0.00002 -0.00043 -0.00093 0.00049 -0.00093 0.00049 -0.00049 -0.00057 -0.00047 -0.00049 -0.00057 -0.00047 0.00010 0.00022 0.00000 -0.00017 0.00036 -0.00014 0.00021 0.00092 0.00042 0.00076 0.00077 0.00026 0.00061 -0.00024 -0.00035 -0.00018 -0.00029 -0.00010 0.00033 -0.00017 0.00026 -0.00062 -0.00054 -0.00048 -0.00064 -0.00055 -0.00049 -0.00057 -0.00048 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">0.00046 0.00004 0.00040 -0.00013 0.00012 0.00008 0.00008 0.00004 -0.00014 0.00000 -0.00004 0.00013 -0.00015 -0.00011 0.00011 -0.00004 0.00001 -0.00013 -0.00009 -0.00007 -0.00012 -0.00005 -0.00010 -0.00012 -0.00004 -0.00002 -0.00007 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00005 -0.00004 0.00023 0.00011 -0.00003 0.00011 -0.00005 -0.00002 0.00001 0.00001 -0.00009 -0.00005 0.00014 -0.00003 -0.00009 -0.00018 0.00010 -0.00035 0.00029 0.00025 -0.00028 -0.00022 -0.00007 0.00007 0.00008 0.00044 0.00003 0.00010 -0.00013 -0.00001 0.00003 -0.00001 -0.00016 0.00003 -0.00006 -0.00005 0.00005 0.00018 -0.00008 0.00007 -0.00014 -0.00003 -0.00002 0.00020 -0.00011 -0.00006 0.00017 0.00007 -0.00007 0.00000 0.00001 -0.00004 0.00003 0.00008 -0.00014 -0.00017 0.00011 0.00007 0.00004 0.00011 -0.00014 -0.00014 0.00006 0.00005 0.00006 0.00070 0.00044 0.00080 0.00000 0.00014 -0.00006 -0.00099 -0.00059 -0.00119 0.00099 0.00104 0.00085 0.00244 0.00181 0.00206 0.00152 0.00089 0.00114 -0.00043 -0.00051 0.00033 0.00026 0.00006 0.00079 -0.00071 0.00002 0.00036 0.00047 0.00033 0.00043 0.00126 -0.00071 0.00129 -0.00068 0.00005 -0.00005 0.00009 0.00002 -0.00008 0.00006 -0.00091 0.00005 -0.00088 0.00009 -0.00147 0.00046 -0.00151 0.00043 -0.00042 -0.00048 -0.00037 -0.00039 -0.00044 -0.00034 -0.00043 -0.00053 0.00076 0.00001 0.00053 0.00007 0.00045 0.00107 0.00062 0.00100 0.00079 0.00034 0.00072 0.00003 0.00012 0.00010 0.00019 0.00076 -0.00025 0.00068 -0.00034 -0.00063 -0.00061 -0.00040 -0.00072 -0.00071 -0.00049 -0.00048 -0.00047 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">3.56071 3.57772 3.60860 3.58997 2.40580 2.38727 2.78673 2.65758 2.61916 2.61871 2.67481 2.78976 2.71594 2.69799 2.79967 2.62587 2.56836 2.92106 2.08439 2.08666 2.08037 2.65432 2.71933 2.89072 2.08339 2.08473 2.08016 2.08558 2.05360 2.07776 2.08384 2.08390 2.07807 2.08271 2.08277 1.63100 1.68757 2.20617 2.22313 1.85321 2.08985 2.10303 2.09030 2.21706 2.05558 2.01053 1.81057 1.96857 1.89171 1.88989 1.92481 1.88975 1.89774 1.90742 1.97733 1.88086 1.88438 1.87956 1.93196 1.83693 2.29018 2.15606 2.20759 2.12527 1.95032 1.87533 1.91312 1.85443 1.95331 1.95241 1.91202 1.90336 1.88703 1.85753 1.94175 1.94718 1.92398 2.13320 2.20683 1.94313 1.97366 2.13677 2.17275 2.13446 2.11380 2.03493 1.87792 1.92015 1.92022 1.92496 1.92499 1.89576 1.87352 1.92025 1.92048 1.93070 1.93018 1.88900 -0.52797 1.57391 -2.56575 0.84491 -1.28138 2.93728 0.14319 -2.01465 2.18180 0.42504 -1.68856 2.52784 1.29471 -2.85209 -0.79625 -1.80189 0.33450 2.39033 -3.11643 0.03103 -0.01207 3.13539 3.11717 -0.02002 0.01328 -3.12391 -3.13261 0.00264 0.00634 3.14159 3.13713 -0.00682 -0.00184 3.13740 -3.13719 1.04841 -1.03953 0.00176 -2.09583 2.09942 -3.12701 0.00774 0.00924 -3.13919 3.14057 0.00130 0.00420 -3.13508 -0.00592 -2.10785 2.09551 3.13096 1.02903 -1.05079 3.13594 0.00016 -0.00838 3.12871 1.11476 -3.05351 -1.00023 -1.00295 1.11197 -3.11793 -3.07738 -0.96246 1.09082 -3.12847 0.00762 0.00782 -3.13927 -0.02612 3.12266 3.12226 -0.01214 -0.84652 1.23335 -2.89333 1.25451 -2.94881 -0.79230 -2.87537 -0.79551 1.36100</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">0.000078 0.000021 0.007486 0.001868</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">-4.705112e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 13 13 13 14 14 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 13 10 14 15 17 9 11 16 12 17 18 15 17 19 12 16 10 20 21 22 12 15 14 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.884 1.8932 1.9094 1.8998 1.273 1.2632 1.4746 1.4063 1.3861 1.3858 1.4155 1.4762 1.4373 1.4278 1.4815 1.3896 1.3591 1.5458 1.1031 1.1042 1.1009 1.4046 1.4391 1.5298 1.1025 1.1032 1.1008 1.1037 1.0867 1.0995 1.1027 1.1028 1.0997 1.1021 1.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 10 9 9 11 12 12 17 15 15 17 12 5 5 5 10 10 20 1 1 1 2 2 9 5 5 12 6 6 8 1 1 1 14 14 23 2 2 2 13 13 25 3 3 7 5 5 8 4 4 6 6 6 6 28 28 29 7 7 7 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">13 14 11 16 16 17 18 18 17 19 19 16 10 20 21 20 21 21 2 9 22 9 22 22 12 15 15 8 11 11 14 23 24 23 24 24 13 25 26 25 26 26 7 11 11 8 27 27 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">93.4362 96.6843 126.406 127.3696 106.1842 119.7405 120.494 119.7653 127.0336 117.7791 115.1867 103.7397 112.7957 108.3974 108.2773 110.3032 108.2577 108.7182 109.3036 113.3052 107.7696 107.9633 107.6864 110.6683 105.2464 131.2121 123.5406 126.4861 121.7674 111.7457 107.4573 109.6121 106.2543 111.9191 111.8624 109.5403 109.059 108.1147 106.4364 111.2558 111.5663 110.2247 122.2295 126.4454 111.3234 113.078 122.4321 124.4896 122.2949 121.1143 116.5909 107.5922 110.0246 110.0302 110.286 110.2895 108.6164 107.3383 110.0305 110.0433 110.6179 110.5885 108.2283</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">13 13 13 10 10 10 14 14 14 10 10 10 11 11 11 16 16 16 9 9 16 16 9 9 11 11 17 17 18 18 12 12 18 18 12 12 12 17 17 17 17 17 19 19 15 15 19 19 15 15 15 17 17 17 16 16 12 12 5 5 5 20 20 20 21 21 21 5 5 15 15 5 5 12 12 1 1 1 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">10 10 10 13 13 13 10 10 10 14 14 14 9 9 9 9 9 9 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 12 12 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">2 9 22 14 23 24 1 9 22 13 25 26 10 20 21 10 20 21 12 15 12 15 8 27 8 27 8 11 8 11 4 7 4 7 28 29 30 28 29 30 3 11 3 11 4 6 4 6 31 32 33 31 32 33 6 11 5 27 1 2 22 1 2 22 1 2 22 6 8 6 8 3 7 3 7 2 25 26 2 25 26 2 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-30.2906 90.1534 -147.0525 48.4095 -73.4256 168.2971 8.2611 -115.3971 125.0757 24.2963 -96.8068 144.786 74.0418 -163.5162 -45.74 -103.3274 19.1146 136.8908 -178.5336 1.8069 -0.7104 179.63 178.5969 -1.1925 0.8014 -178.988 -179.5057 0.1245 0.3447 179.9749 179.6723 -0.3499 -0.1792 179.7986 -179.7505 60.0721 -59.5657 0.0999 -120.0775 120.2847 -179.1122 0.4407 0.58 -179.867 180.0259 0.0478 0.3268 -179.6513 -0.3152 -120.7439 120.0853 179.4132 58.9846 -60.1862 179.7007 0.0391 -0.5234 179.2609 63.8409 -174.9576 -57.3348 -57.5259 63.6756 -178.7016 -176.366 -55.1645 62.4583 -179.2501 0.4299 0.4426 -179.8774 -1.5405 178.9296 178.8536 -0.6763 -48.4661 70.7008 -165.753 71.9194 -168.9137 -45.3674 -164.719 -45.5521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</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="-3.1913"
                                 y3="0.9538"
                                 z3="1.0770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.1267"
                                 y3="-1.5890"
                                 z3="-0.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.3597"
                                 y3="-2.3097"
                                 z3="-0.4066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.4875"
                                 y3="-0.3251"
                                 z3="0.6129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.6692"
                                 y3="0.4859"
                                 z3="-0.6776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.6825" y3="1.0700" z3="0.1554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.4372"
                                 y3="-1.3390"
                                 z3="0.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.6082"
                                 y3="2.2866"
                                 z3="-0.3683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8500"
                                 y3="-0.2920"
                                 z3="-0.9673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6616"
                                 y3="-0.5961"
                                 z3="0.2851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.5762"
                                 y3="0.0216"
                                 z3="-0.3651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3377"
                                 y3="1.1433"
                                 z3="-0.1807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.8596"
                                 y3="0.9624"
                                 z3="0.3801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.3861"
                                 y3="-0.4538"
                                 z3="0.4887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.0595"
                                 y3="-1.3149"
                                 z3="-0.2374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.5999"
                                 y3="1.8551"
                                 z3="-0.6669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.2945"
                                 y3="-0.1985"
                                 z3="0.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.4527"
                                 y3="2.2936"
                                 z3="0.3413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0484"
                                 y3="-2.6543"
                                 z3="0.2667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.4349"
                                 y3="0.2772"
                                 z3="-1.7032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.5353"
                                 y3="-1.2079"
                                 z3="-1.4786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0617"
                                 y3="-1.1609"
                                 z3="1.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.8184"
                                 y3="1.2996"
                                 z3="-0.6613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.4933"
                                 y3="1.6607"
                                 z3="0.9347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.6010"
                                 y3="-0.7201"
                                 z3="1.5296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.3132"
                                 y3="-0.5706"
                                 z3="-0.0805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.4451"
                                 y3="2.4873"
                                 z3="-0.9039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.4919"
                                 y3="2.0782"
                                 z3="0.6022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.0005"
                                 y3="2.8794"
                                 z3="1.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.4344"
                                 y3="2.8700"
                                 z3="-0.5888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.3453"
                                 y3="-3.4726"
                                 z3="0.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.4525"
                                 y3="-2.7303"
                                 z3="1.2813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.8806"
                                 y3="-2.7406"
                                 z3="-0.4394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 4 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.27329999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33SSO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.977671 0.000000 5.045900 4.550703 0.000000 7.798394 8.740508 4.692201 0.000000 3.107819 4.065623 2.991230 5.377236 0.000000 5.946795 7.316682 4.139277 2.326722 3.502707 0.000000 6.154545 6.573998 2.349839 2.342640 3.687154 2.421946 0.000000 4.278019 6.122393 4.603172 4.778357 2.229336 2.461117 4.088501 0.000000 2.744133 2.742301 3.044384 6.531618 1.443379 4.864058 4.542001 3.612579 0.000000 1.819307 1.824523 3.541628 7.161740 2.463163 5.599296 5.155724 4.407775 1.523049 0.000000 4.140375 4.975350 2.341699 4.046598 1.365376 2.409681 2.353115 2.265228 2.519412 3.359712 0.000000 4.704207 6.109471 3.595932 3.564722 2.169500 1.388101 2.730076 1.369123 3.583330 4.385987 1.368246 0.000000 1.808029 2.708607 6.210204 9.438227 4.348015 7.546214 7.656009 5.675425 3.527988 2.696136 5.566718 6.225251 0.000000 2.672935 1.814731 6.104109 9.875220 4.948983 8.217990 7.882482 6.646493 3.827547 2.735800 6.041854 6.943221 1.514800 0.000000 4.994392 5.194042 1.227997 3.667956 2.534770 2.911386 1.420226 3.632025 3.169269 3.825737 1.426926 2.474542 6.372060 6.543277 0.000000 3.250982 4.955696 4.281839 5.680915 1.370994 3.473717 4.474898 1.317141 2.502604 3.341451 2.199095 2.120694 4.476401 5.438211 3.603745 0.000000 6.631385 7.565108 3.686430 1.236324 4.142824 1.417340 1.441790 3.722598 5.302534 5.969427 2.810524 2.423720 8.236588 8.686106 2.558483 4.510674 0.000000 6.817555 8.530615 5.596103 2.828810 4.614759 1.457726 3.779161 2.931682 6.042879 6.763001 3.732993 2.463514 8.418309 9.257123 4.368475 4.199085 2.497263 0.000000 7.253194 7.266186 2.793061 2.759717 4.957127 3.743886 1.459171 5.547098 5.576517 6.069648 3.697484 4.189084 8.696542 8.719649 2.450272 5.875065 2.468557 4.964951 0.000000 2.959635 2.954981 4.022811 7.324391 2.052586 5.501882 5.442904 3.883311 1.098929 2.183434 3.304931 4.159405 3.269374 3.748115 4.110253 2.632662 6.092800 6.550548 6.522329 0.000000 3.734484 2.933266 2.440117 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="234">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0638</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.4244 -131.8622 -125.7463</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9627 -1.0729 -2.5741</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2532 -8.1846 -2.0687 -6.9627 -1.0729 -2.5741</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.1566 13.6674 -25.8965 91.0207 51.5497 -15.2784 61.4733 4.1719 -0.1671 9.7188</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6819.3096 -1796.0661 -399.2758 -111.3520 -115.3163 -153.2803 -27.6334 68.7161 -29.6266 -1390.5939 -1285.7681 -348.5555 -3.8156 37.4724 -25.1113</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="-3.191059"
                                 y3="0.751576"
                                 z3="1.355508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.075893"
                                 y3="-1.722766"
                                 z3="-0.277961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.260774"
                                 y3="-2.290369"
                                 z3="-0.307126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.468211"
                                 y3="-0.394307"
                                 z3="0.677945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.683088"
                                 y3="0.644049"
                                 z3="-0.803336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.730872"
                                 y3="1.08164"
                                 z3="0.118255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.368429"
                                 y3="-1.309309"
                                 z3="0.175911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.741061"
                                 y3="2.414793"
                                 z3="-0.517849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.918176"
                                 y3="-0.117269"
                                 z3="-1.06696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.591958"
                                 y3="-0.63187"
                                 z3="0.225631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.558228"
                                 y3="0.11142"
                                 z3="-0.411986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.403179"
                                 y3="1.222172"
                                 z3="-0.252978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.903127"
                                 y3="0.822211"
                                 z3="0.550436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.428031"
                                 y3="-0.61194"
                                 z3="0.461652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.98235"
                                 y3="-1.247161"
                                 z3="-0.199222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.518933"
                                 y3="2.019881"
                                 z3="-0.839792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.263911"
                                 y3="-0.210048"
                                 z3="0.344028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.594059"
                                 y3="2.268649"
                                 z3="0.276752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.95634"
                                 y3="-2.645615"
                                 z3="0.427681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.612594"
                                 y3="0.529638"
                                 z3="-1.629125">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.660415"
                                 y3="-0.989273"
                                 z3="-1.693485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.896014"
                                 y3="-1.259734"
                                 z3="0.803157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.825792"
                                 y3="1.294399"
                                 z3="-0.442831">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.528449"
                                 y3="1.448507"
                                 z3="1.20905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.686969"
                                 y3="-1.00447"
                                 z3="1.456963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.296816"
                                 y3="-0.684794"
                                 z3="-0.215078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.32882"
                                 y3="2.696812"
                                 z3="-1.098325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.594027"
                                 y3="1.915926"
                                 z3="0.567612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.182295"
                                 y3="2.933921"
                                 z3="1.053861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.646703"
                                 y3="2.826902"
                                 z3="-0.672821">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.160188"
                                 y3="-3.388293"
                                 z3="0.273256">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="3.343049"
                                 y3="-2.699814"
                                 z3="1.458335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="3.794457"
                                 y3="-2.826165"
                                 z3="-0.264962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 4 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.27329999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33SSO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.094110 0.000000 4.892130 4.373751 0.000000 7.774095 8.699440 4.718892 0.000000 3.310905 4.170007 3.122164 5.459693 0.000000 6.058796 7.372498 4.201521 2.347343 3.563136 0.000000 6.045379 6.473502 2.374450 2.344856 3.753171 2.418952 0.000000 4.662330 6.354524 4.734303 4.817947 2.290248 2.478160 4.122932 0.000000 2.871145 2.802834 3.169785 6.626265 1.474634 4.945277 4.619597 3.712735 0.000000 1.884003 1.909377 3.342534 7.078631 2.516054 5.592868 5.006679 4.576454 1.545829 0.000000 4.194161 4.985707 2.422409 4.090437 1.406312 2.437799 2.375063 2.313041 2.571744 3.298895 0.000000 4.890370 6.220411 3.694044 3.588041 2.233748 1.385760 2.743000 1.389569 3.672611 4.430312 1.404634 0.000000 1.893226 2.801333 6.090110 9.450828 4.435445 7.650623 7.586776 5.961074 3.522573 2.749791 5.590874 6.369846 0.000000 2.768067 1.899800 5.980857 9.900997 5.068746 8.339894 7.832800 6.941054 3.860108 2.845947 6.092765 7.109156 1.529770 0.000000 4.881545 5.081163 1.273027 3.694321 2.591392 2.929408 1.437290 3.683700 3.231513 3.651680 1.439059 2.505512 6.283560 6.475589 0.000000 3.683503 5.193748 4.412474 5.744861 1.386070 3.515592 4.522391 1.359113 2.564546 3.530487 2.232827 2.162223 4.752715 5.720094 3.652088 0.000000 6.604124 7.519834 3.710872 1.263245 4.198181 1.415472 1.427771 3.741309 5.371548 5.872236 2.827653 2.422807 8.234602 8.702024 2.564419 4.547958 0.000000 7.035841 8.664136 5.677706 2.831330 4.701053 1.476212 3.783401 2.965190 6.154909 6.832455 3.787383 2.485092 8.623761 9.472597 4.405507 4.269106 2.501491 0.000000 7.084651 7.127543 2.816419 2.723375 5.057937 3.746866 1.481465 5.604392 5.690992 5.905896 3.749296 4.223195 8.591397 8.627552 2.499063 5.954062 2.456336 4.957767 0.000000 3.048264 3.006694 4.237495 7.504268 2.101906 5.648953 5.608072 4.004465 1.103057 2.188526 3.422053 4.301141 3.175315 3.687985 4.257377 2.688361 6.242898 6.721538 6.732437 0.000000 3.830116 2.894176 2.702926 6.598311 2.101255 5.182131 4.452937 4.328610 1.104249 2.162988 2.788573 4.043656 4.339567 4.356826 3.046889 3.329681 5.385874 6.488866 5.343897 1.793845 0.000000 2.455117 2.476911 2.635654 6.424017 2.770631 5.230602 4.310611 4.711832 2.191587 1.100949 3.062669 4.261450 3.666209 3.607133 3.047935 3.918100 5.285591 6.547327 5.060335 3.103439 2.522277 0.000000 2.490187 3.113328 6.224318 9.512432 4.208909 7.580452 7.675868 5.678975 3.291895 3.024461 5.512537 6.232283 1.102507 2.194290 6.344556 4.385537 8.265943 8.506519 8.766018 2.624957 4.098647 4.081627 0.000000 2.443472 3.791846 7.056422 10.178961 5.307954 8.339114 8.428144 6.574393 4.545981 3.730692 6.439192 7.087752 1.103198 2.194112 7.186123 5.442378 8.989142 9.206627 9.453254 4.171543 5.415641 4.549055 1.801718 0.000000 3.053450 2.474162 6.335708 10.203276 5.732835 8.775195 8.162319 7.543925 4.621808 3.351731 6.613673 7.625748 2.184712 1.100806 6.876167 6.413297 9.054722 9.911796 8.857740 4.618356 5.112601 3.855380 3.104133 2.470564 0.000000 3.765053 2.452314 6.751913 10.805910 5.798777 9.204920 8.696515 7.696156 4.496696 3.731353 6.903938 7.932710 2.190764 1.103658 7.300875 6.410107 9.588821 10.334125 9.480446 4.128906 4.875922 4.553506 2.476487 2.677593 1.808267 0.000000 3.643237 5.268023 5.293843 6.805565 2.172055 4.535410 5.598422 2.168154 2.875304 3.798486 3.273570 3.217607 4.359841 5.494078 4.658842 1.086734 5.623468 5.129220 7.016609 2.574192 3.748518 4.426239 3.824297 4.951680 6.262783 6.074238 0.000000 7.911009 9.440475 6.102062 2.316286 5.598670 2.090287 3.938129 4.033912 7.015305 7.631946 4.528082 3.366923 9.559939 10.336488 4.861827 5.304145 2.517730 1.099521 4.848635 7.660472 7.257464 7.229172 9.494224 10.153544 10.724669 11.224385 6.202035 0.000000 6.743387 8.725810 6.138467 3.587756 4.861469 2.123696 4.408875 2.949473 6.310503 6.836873 4.123220 2.793415 8.371786 9.330678 4.887885 4.256816 3.224138 1.102740 5.619109 6.823468 6.811108 6.590813 8.310089 8.837850 9.712737 10.225402 5.003826 1.807136 0.000000 7.428061 8.971838 6.146927 3.588263 4.850667 2.123791 4.411641 2.938811 6.308040 7.189660 4.120747 2.790130 8.866495 9.770541 4.890916 4.246374 3.225457 1.102772 5.624602 6.735781 6.615924 7.042785 8.613051 9.467039 10.311781 10.555336 4.995379 1.807200 1.791245 0.000000 6.851688 6.478157 2.269373 3.801934 5.050055 4.508881 2.091653 6.026241 5.397113 5.493909 3.909453 4.701741 8.227733 8.082370 2.488973 6.137175 3.365184 5.835837 1.099671 6.461322 4.921420 4.611327 8.440634 9.131566 8.286232 8.892036 7.147231 5.843369 6.451701 6.460143 0.000000 7.390348 7.681800 3.575601 2.681485 5.701434 4.058321 2.127909 6.069172 6.381782 6.404707 4.376799 4.698261 9.012678 9.071077 3.229644 6.517040 2.728897 5.113195 1.102148 7.445230 6.155857 5.472739 9.289679 9.796642 9.187786 9.989376 7.581981 4.864503 5.650523 5.931157 1.810409 0.000000 8.013962 7.947331 3.574321 2.693873 5.690399 4.068048 2.128092 6.070818 6.373029 6.770666 4.373123 4.701849 9.466969 9.512363 3.225759 6.513059 2.737959 5.127450 1.102177 7.360208 5.930470 5.998004 9.556118 10.361569 9.807193 10.316092 7.579296 4.880566 5.940761 5.669687 1.810111 1.785914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6605145 0.1756746 0.1497608</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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11325 NPrTT= 56384 LenC2= 9757 LenP2D= 30588.</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= 234 RedAO= T EigKep= 1.45D-03 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.62509588362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.29626931453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.328826569096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.88558167834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.589312363814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.95008367078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064501992438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.98957528398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039491613201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99672658635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007151302372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99814067889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001414092534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99818760116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046922276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99820461388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017012716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835239428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147780401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835075686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001637417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835309360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002336737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835302896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835314964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835315339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835315376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835315381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.99835315379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1591.99835315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.587676257586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.251277789126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.320480703450e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675772.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185692 IEndB=      185692 NGot=   939524096 MDV=   561337145</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337145 LenY=   561281948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.82404815e+00 7.22957859e-01 -3.45393323e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017363571 0.027147450 0.035361344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005179285 -0.037470811 -0.020388850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028108128 -0.057556317 -0.006252219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031896315 -0.006442507 0.007914569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022315382 0.000593550 -0.008896863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108955 -0.013065808 0.000076773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003889341 0.004617589 -0.001185698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028824730 0.029358402 0.006345208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002500896 -0.004202970 -0.018234269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015717657 -0.003923154 -0.001325899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008448789 -0.017979948 0.004012123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031819914 0.012420711 0.008893670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018354624 0.003688613 -0.012059380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020097951 0.007501939 0.010318588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020294593 0.044922793 0.004563776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028158548 0.004540929 -0.009653111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032530998 0.003738164 -0.007998466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001793370 0.005751839 0.000448381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016079789 -0.002435305 0.003972913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007655868 0.001281494 0.001003097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590159 -0.007465828 0.001847923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004050566 -0.000806140 0.002545092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002509782 0.000065377 -0.006316127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301491 0.004112540 0.005435805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579984 0.001547716 0.005298591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003472642 -0.002605459 -0.006124176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002638783 0.000797313 0.000114023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002594031 -0.006938730 0.000671934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002018367 0.005950219 0.002575828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514812 0.005980184 -0.003278447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008531761 0.002909519 -0.002167688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004043788 -0.002980120 0.004672913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005732417 -0.003053245 -0.002191361</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057556317</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014469877</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02357759675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02359267103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015074280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02359196285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000708181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02359285423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000891378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02359290319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02359291780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02359291898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02359291912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02359291908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1592.02359292</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.586251333193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.193043228816e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.292295752068e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675772.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185692 IEndB=      185692 NGot=   939524096 MDV=   561337145</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337145 LenY=   561281948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-88.100540 -88.095442 -18.752033 -18.747057 -14.087834 -14.070279 -14.063347 -14.015654 -10.043907 -10.026140 -9.988988 -9.983152 -9.974057 -9.970038 -9.959291 -9.954516 -9.949703 -9.933438 -9.925188 -7.701265 -7.695917 -5.724628 -5.720250 -5.719658 -5.714844 -5.709933 -5.704380 -0.989884 -0.969177 -0.956562 -0.899011 -0.862687 -0.840942 -0.791168 -0.737838 -0.716384 -0.681909 -0.673455 -0.657846 -0.650633 -0.607698 -0.590610 -0.558620 -0.551735 -0.544799 -0.530593 -0.487404 -0.468515 -0.457815 -0.449719 -0.439737 -0.426597 -0.425156 -0.413997 -0.409568 -0.407830 -0.396745 -0.381827 -0.379233 -0.373345 -0.370837 -0.355447 -0.349861 -0.348855 -0.347380 -0.344169 -0.333764 -0.321224 -0.290256 -0.281895 -0.256077 -0.251708 -0.240785 -0.236161 -0.219169 -0.213992 -0.208393 -0.201709 -0.079034 -0.045514 -0.031923 -0.020019 -0.000598 0.009401 0.017614 0.062532 0.066685 0.069039 0.076321 0.084148 0.089711 0.092094 0.099235 0.105711 0.112202 0.123227 0.125516 0.132030 0.145007 0.148660 0.156319 0.168762 0.169612 0.170133 0.175422 0.177685 0.182571 0.192001 0.193921 0.203710 0.217346 0.229867 0.237788 0.242207 0.247623 0.250157 0.252928 0.261874 0.264064 0.269704 0.276723 0.280370 0.286348 0.289734 0.297396 0.304164 0.314505 0.322995 0.330612 0.336442 0.340890 0.356863 0.361680 0.371454 0.378437 0.382568 0.401580 0.404913 0.410042 0.421532 0.426378 0.439416 0.446967 0.466054 0.478211 0.488810 0.499133 0.513499 0.517676 0.529476 0.549716 0.570570 0.573771 0.586722 0.605619 0.614072 0.621874 0.629389 0.656695 0.658541 0.669870 0.694945 0.714631 0.726047 0.751288 0.759489 0.777153 0.786926 0.808475 0.818053 0.825271 0.854647 0.860493 0.869708 0.875309 0.883766 0.899291 0.916606 0.937464 0.949637 0.962754 0.974140 0.979134 1.037413 1.055278 1.058026 1.063913 1.070134 1.084157 1.101133 1.120488 1.129600 1.133466 1.147713 1.164310 1.183657 1.200435 1.242362 1.267171 1.285725 1.316922 1.415928 1.440762 1.468860 1.545489 1.675765 1.729650 5.113684 5.135218 5.144073 5.162604 5.205824 5.209519 7.370733 7.433065 22.309838 22.390153 22.465664 22.468908 22.492155 22.552867 22.561414 22.579779 22.591416 22.609567 22.701959 31.462878 31.485018 31.497244 31.553440 41.547759 41.564094 191.606697 191.677556</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">121.096209 121.096282 29.117520 29.117509 22.044708 22.044934 22.045659 22.046809 15.959139 15.956597 15.952724 15.955087 15.958007 15.957627 15.951258 15.957607 15.957495 15.957076 15.956974 18.393094 18.393454 17.453772 17.459882 17.453595 17.460471 17.473755 17.474401 2.100325 2.020389 2.468210 2.190304 2.195638 1.985088 1.668935 1.702454 1.628028 2.171504 1.631940 1.730026 1.757281 1.812231 1.719203 1.714889 1.644432 1.756976 1.500002 1.671244 1.538699 1.117379 1.079155 1.579382 1.198466 1.302073 1.570683 1.720935 1.150747 1.265714 1.779123 1.428964 2.051563 1.222116 1.425522 1.311217 1.464246 1.572782 1.676853 1.488737 1.687325 1.663493 1.926028 1.693313 2.041708 2.284925 2.031784 2.395301 1.931507 1.874368 1.890816 1.989633 2.045527 2.215737 2.051633 2.188546 2.150981 1.986885 1.770794 1.709501 1.954941 1.509267 1.479305 1.512664 1.575005 1.399272 1.837748 1.432161 1.281720 1.473420 1.400596 1.813776 1.755058 1.806329 1.002441 1.357361 1.405985 1.341642 1.207199 1.346466 1.811611 1.516697 1.557074 1.374138 1.555915 1.352659 1.658711 1.737355 1.599630 1.446163 1.684540 1.395153 1.588725 1.542643 2.265137 1.573794 1.521466 1.439034 1.912717 1.881428 1.944772 1.803700 2.204602 2.037431 2.246985 2.097052 2.109288 1.618617 2.040925 1.929933 2.302790 2.189525 1.759696 2.258468 2.234285 2.853147 2.542086 2.697817 2.041151 2.168671 2.275347 2.557221 3.395634 2.359239 2.323945 3.069204 2.450112 2.489547 2.287044 2.313289 2.451382 2.233938 2.489700 2.403611 2.420775 2.337869 2.399243 2.596673 2.740445 2.647177 2.654203 2.791549 2.960849 2.803088 2.786265 2.788341 2.928646 2.789203 2.947907 2.874727 3.125734 2.919288 2.820753 2.687552 2.770294 3.054188 2.768794 2.657347 2.863933 2.597060 2.690215 2.548196 2.791773 2.779049 2.761256 2.743345 2.856996 2.895545 2.823889 2.759667 3.033686 2.831668 2.876856 3.057638 3.907774 4.055115 3.982190 4.297205 5.187681 5.223882 13.890259 13.869657 13.854257 13.855662 13.875929 13.873269 29.712018 29.737414 57.402999 57.401769 57.408804 57.400176 57.406095 57.393007 57.395408 57.389795 57.383655 57.391253 57.397657 80.073428 80.071485 80.072230 80.069490 105.844606 105.842391 495.156539 495.235407</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.586251333193D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3319.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T03:50:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.304202 0.328791 -0.255702 -0.241780 -0.113117 -0.149181 -0.213829 -0.057875 -0.362876 -0.872124 0.101955 0.076676 -0.669464 -0.672223 0.183620 -0.223720 0.201403 -0.627425 -0.623524 0.258461 0.294466 0.383516 0.275829 0.284581 0.290146 0.275235 0.282705 0.269706 0.249279 0.248248 0.271658 0.251170 0.251194</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-14.07028 -14.06335 -14.01565 -10.04391 -10.02614 -9.98899 -9.98315 -9.97406 -9.97004 -9.95929 -9.95452 -9.94970 -9.93344 -9.92519 -7.70127 -7.69592 -5.72463 -5.72025 -5.71966 -5.71484 -5.70993 -5.70438 -0.98988 -0.96918 -0.95656 -0.89901 -0.86269 -0.84094 -0.79117 -0.73784 -0.71638 -0.68191 -0.67346 -0.65785 -0.65063 -0.60770 -0.59061 -0.55862 -0.55174 -0.54480 -0.53059 -0.48740 -0.46851 -0.45781 -0.44972 -0.43974 -0.42660 -0.42516 -0.41400 -0.40957 -0.40783 -0.39675 -0.38183 -0.37923 -0.37334 -0.37084 -0.35545 -0.34986 -0.34886 -0.34738 -0.34417 -0.33376 -0.32122 -0.29026 -0.28189 -0.25608 -0.25171 -0.24079 -0.23616 -0.21917 -0.21399 -0.20839 -0.20171</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.07903 -0.04551 -0.03192 -0.02002 -0.00060 0.00940 0.01761 0.06253 0.06668 0.06904 0.07632 0.08415 0.08971 0.09209 0.09923 0.10571 0.11220 0.12323 0.12552 0.13203 0.14501 0.14866 0.15632 0.16876 0.16961 0.17013 0.17542 0.17769 0.18257 0.19200 0.19392 0.20371 0.21735 0.22987 0.23779 0.24221 0.24762 0.25016 0.25293 0.26187 0.26406 0.26970 0.27672 0.28037 0.28635 0.28973 0.29740 0.30416 0.31451 0.32299 0.33061 0.33644 0.34089 0.35686 0.36168 0.37145 0.37844 0.38257 0.40158 0.40491 0.41004 0.42153 0.42638 0.43942 0.44697 0.46605 0.47821 0.48881 0.49913 0.51350 0.51768 0.52948 0.54972 0.57057 0.57377 0.58672 0.60562 0.61407 0.62187 0.62939 0.65669 0.65854 0.66987 0.69494 0.71463 0.72605 0.75129 0.75949 0.77715 0.78693 0.80848 0.81805 0.82527 0.85465 0.86049 0.86971 0.87531 0.88377 0.89929 0.91661 0.93746 0.94964 0.96275 0.97414 0.97913 1.03741 1.05528 1.05803 1.06391 1.07013 1.08416 1.10113 1.12049 1.12960 1.13347 1.14771 1.16431 1.18366 1.20044 1.24236 1.26717 1.28573 1.31692 1.41593 1.44076 1.46886 1.54549 1.67577 1.72965 5.11368 5.13522 5.14407 5.16260 5.20582 5.20952 7.37073 7.43306 22.30984 22.39015 22.46566 22.46891 22.49215 22.55287 22.56141 22.57978 22.59142 22.60957 22.70196 31.46288 31.48502 31.49724 31.55344 41.54776 41.56409 191.60670 191.67756</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="234">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="234">-88.10054 -88.09544 -18.75203 -18.74706 -14.08783 -14.07028 -14.06335 -14.01565 -10.04391 -10.02614 -9.98899 -9.98315 -9.97406 -9.97004 -9.95929 -9.95452 -9.94970 -9.93344 -9.92519 -7.70127 -7.69592 -5.72463 -5.72025 -5.71966 -5.71484 -5.70993 -5.70438 -0.98988 -0.96918 -0.95656 -0.89901 -0.86269 -0.84094 -0.79117 -0.73784 -0.71638 -0.68191 -0.67346 -0.65785 -0.65063 -0.60770 -0.59061 -0.55862 -0.55174 -0.54480 -0.53059 -0.48740 -0.46851 -0.45781 -0.44972 -0.43974 -0.42660 -0.42516 -0.41400 -0.40957 -0.40783 -0.39675 -0.38183 -0.37923 -0.37334 -0.37084 -0.35545 -0.34986 -0.34886 -0.34738 -0.34417 -0.33376 -0.32122 -0.29026 -0.28189 -0.25608 -0.25171 -0.24079 -0.23616 -0.21917 -0.21399 -0.20839 -0.20171 -0.07903 -0.04551 -0.03192 -0.02002 -0.00060 0.00940 0.01761 0.06253 0.06668 0.06904 0.07632 0.08415 0.08971 0.09209 0.09923 0.10571 0.11220 0.12323 0.12552 0.13203 0.14501 0.14866 0.15632 0.16876 0.16961 0.17013 0.17542 0.17769 0.18257 0.19200 0.19392 0.20371 0.21735 0.22987 0.23779 0.24221 0.24762 0.25016 0.25293 0.26187 0.26406 0.26970 0.27672 0.28037 0.28635 0.28973 0.29740 0.30416 0.31451 0.32299 0.33061 0.33644 0.34089 0.35686 0.36168 0.37145 0.37844 0.38257 0.40158 0.40491 0.41004 0.42153 0.42638 0.43942 0.44697 0.46605 0.47821 0.48881 0.49913 0.51350 0.51768 0.52948 0.54972 0.57057 0.57377 0.58672 0.60562 0.61407 0.62187 0.62939 0.65669 0.65854 0.66987 0.69494 0.71463 0.72605 0.75129 0.75949 0.77715 0.78693 0.80848 0.81805 0.82527 0.85465 0.86049 0.86971 0.87531 0.88377 0.89929 0.91661 0.93746 0.94964 0.96275 0.97414 0.97913 1.03741 1.05528 1.05803 1.06391 1.07013 1.08416 1.10113 1.12049 1.12960 1.13347 1.14771 1.16431 1.18366 1.20044 1.24236 1.26717 1.28573 1.31692 1.41593 1.44076 1.46886 1.54549 1.67577 1.72965 5.11368 5.13522 5.14407 5.16260 5.20582 5.20952 7.37073 7.43306 22.30984 22.39015 22.46566 22.46891 22.49215 22.55287 22.56141 22.57978 22.59142 22.60957 22.70196 31.46288 31.48502 31.49724 31.55344 41.54776 41.56409 191.60670 191.67756</array>
                        <matrix cols="234"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</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">11  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">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <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">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">0.74107 1.22731 0.97829 1.00789 1.07947 0.85843 1.79223 1.80035 1.80188 0.21210 0.21088 0.21087 0.61737 0.72050 0.73759 0.43106 0.62329 0.70215 0.74107 1.22731 0.97826 1.00799 1.08123 0.85287 1.78707 1.79915 1.80811 0.21294 0.21138 0.20953 0.55098 0.70143 0.82232 0.29666 0.63843 0.82108 1.13252 0.85918 0.97020 0.87174 1.18740 1.12078 1.06763 0.37996 0.29502 0.40038 1.13251 0.85919 0.97219 0.85985 1.02668 1.29281 1.06295 0.23947 0.43174 0.38949 1.15923 0.83094 0.83250 0.71263 0.98616 0.98701 1.10540 0.09339 0.05635 0.38061 1.15913 0.83109 0.82218 0.70329 0.98291 0.96850 1.15162 0.07025 0.07328 0.38652 1.15926 0.83098 0.82652 0.72484 0.97286 0.96228 1.12957 0.08647 0.11882 0.41387 1.15981 0.83025 0.88792 0.77078 0.92432 1.08775 0.89727 -0.00168 0.25442 0.28303 1.17435 0.81416 0.73900 0.61106 0.80230 0.92405 0.90415 0.07689 0.17479 0.09719 1.17450 0.81401 0.70450 0.88484 0.86458 0.82925 0.86192 0.25700 0.21297 0.17582 1.17412 0.81406 0.74523 0.34464 0.82177 0.92626 0.91333 -0.05271 -0.05080 0.22037 1.17425 0.81404 0.76495 0.31725 0.85948 0.89813 0.84562 -0.01650 0.08100 0.18745 1.17436 0.81423 0.72039 0.75185 0.81243 0.89109 0.92992 0.16924 0.12134 0.23937 1.17437 0.81422 0.72223 0.74936 0.86188 0.83007 0.93966 0.16993 0.09255 0.26711 1.17448 0.81397 0.78662 0.20209 0.82824 0.90464 0.77649 0.06752 0.08935 0.16430 1.17441 0.81418 0.78205 0.42424 0.91725 0.82730 0.82265 0.12420 0.10285 0.20698 1.17443 0.81441 0.78652 0.15744 0.86076 0.83715 0.80677 0.05604 0.13978 0.15657 1.17423 0.81436 0.73596 0.70968 0.90506 0.82436 0.96585 0.16873 0.09923 0.21314 1.17424 0.81434 0.73557 0.70448 0.95275 0.77988 0.96003 0.16716 0.09844 0.21485 0.51085 0.24749 0.50550 0.21490 0.50502 0.12115 0.50995 0.22482 0.50654 0.21813 0.50906 0.20685 0.50707 0.22621 0.51089 0.21864 0.50326 0.22625 0.50895 0.24223 0.50897 0.24300 0.50405 0.22773 0.50833 0.24014 0.50838 0.24024</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.247273 0.252224 -0.284805 -0.266883 -0.144210 -0.148769 -0.225474 -0.093870 -0.317927 -0.779403 0.143734 0.074313 -0.624209 -0.621378 0.192302 -0.196104 0.210141 -0.610600 -0.601735 0.241655 0.279599 0.373826 0.265230 0.275327 0.284097 0.266722 0.270472 0.270489 0.248812 0.248032 0.268211 0.251531 0.251376</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.79898849e+00 9.27918921e-01 -4.37539960e-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">-4.5726 2.3585 -1.1121</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2638</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.2438 -132.3357 -126.5675</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8812 -0.7552 -2.3090</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8052 -8.2867 -2.5185 -6.8812 -0.7552 -2.3090</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.7056 19.9651 -28.3613 88.6429 53.9151 -16.3082 59.7445 6.9171 -0.5999 9.4839</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6812.6250 -1855.4657 -497.3901 -151.8237 -125.7453 -252.2454 6.6908 76.4374 9.4237 -1406.4088 -1301.8288 -368.7515 7.9696 44.7638 -64.5050</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">-1592.0235929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.251E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.13E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.0333869,-6.1609272,-1.8724597,-5.1160101,-0.5614791,-1.7166934</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N4O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7989885 0.9279189 -0.43754</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="-3.19105915"
                        y3="0.75157584"
                        z3="1.35550816">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000043854 0.000033526 0.000005884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000080997 0.000006522 0.000004274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010411 -0.000045429 -0.000071167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007619 -0.000000021 0.000095274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018969 0.000125314 0.000097221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030620 -0.000020702 0.000030753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012371 0.000030945 0.000014391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000041392 -0.000014675 0.000111584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000036557 -0.000086292 -0.000010891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000168111 -0.000025019 -0.000059504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009775 -0.000016964 -0.000039471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016222 -0.000015513 -0.000069626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036561 0.000000246 -0.000003180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010531 -0.000001505 0.000013257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000079105 0.000118026 0.000169170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000052106 -0.000083438 -0.000101987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021201 -0.000019524 -0.000230764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000051141 0.000049145 0.000026345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002476 -0.000062573 -0.000006342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010486 0.000011790 0.000038259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002837 0.000023972 0.000001816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000041481 0.000014645 -0.000005114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013283 -0.000015599 0.000014102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009744 -0.000008203 0.000004893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000018361 0.000005181 -0.000013063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000017752 0.000000726 0.000001463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004335 -0.000002192 0.000010694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010463 0.000004580 -0.000007352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005695 -0.000015574 -0.000005621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009934 -0.000017502 0.000007773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007928 0.000002579 0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005041 0.000010152 -0.000019679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000013643 0.000013377 -0.000006218</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.07589254"
                        y3="-1.72276587"
                        z3="-0.27796112"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.26077418"
                        y3="-2.29036866"
                        z3="-0.30712617"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.4682108"
                        y3="-0.39430676"
                        z3="0.67794493"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.68308786"
                        y3="0.644049"
                        z3="-0.80333571"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.73087219"
                        y3="1.08164007"
                        z3="0.11825516"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.36842902"
                        y3="-1.30930949"
                        z3="0.17591139"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.74106056"
                        y3="2.41479281"
                        z3="-0.51784892"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.91817636"
                        y3="-0.1172689"
                        z3="-1.0669595"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.59195828"
                        y3="-0.63186982"
                        z3="0.22563082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.55822794"
                        y3="0.1114201"
                        z3="-0.41198602"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.40317928"
                        y3="1.22217177"
                        z3="-0.25297809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.90312683"
                        y3="0.82221117"
                        z3="0.55043637"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.42803108"
                        y3="-0.61193967"
                        z3="0.46165243"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.98235041"
                        y3="-1.24716084"
                        z3="-0.19922235"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.51893323"
                        y3="2.01988085"
                        z3="-0.83979205"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.26391135"
                        y3="-0.21004751"
                        z3="0.34402813"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5940595"
                        y3="2.26864863"
                        z3="0.27675201"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.95633967"
                        y3="-2.64561471"
                        z3="0.42768079"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6125939"
                        y3="0.52963838"
                        z3="-1.62912468"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.66041466"
                        y3="-0.98927279"
                        z3="-1.693485"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.89601403"
                        y3="-1.2597336"
                        z3="0.80315746"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.82579217"
                        y3="1.29439873"
                        z3="-0.44283061"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5284493"
                        y3="1.44850679"
                        z3="1.20905028"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.68696868"
                        y3="-1.00447039"
                        z3="1.45696336"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.2968163"
                        y3="-0.68479399"
                        z3="-0.21507822"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.3288197"
                        y3="2.69681156"
                        z3="-1.09832478"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.59402684"
                        y3="1.91592634"
                        z3="0.56761237"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.18229465"
                        y3="2.93392142"
                        z3="1.05386095"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.64670329"
                        y3="2.82690217"
                        z3="-0.67282057"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.16018796"
                        y3="-3.38829338"
                        z3="0.27325552"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.34304919"
                        y3="-2.69981388"
                        z3="1.45833548"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.79445723"
                        y3="-2.82616537"
                        z3="-0.26496181"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.27329999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33SSO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000065931</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N4O2S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.19106"
                        y3="0.75158"
                        z3="1.35551"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.07589"
                        y3="-1.72277"
                        z3="-0.27796"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.26077"
                        y3="-2.29037"
                        z3="-0.30713"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.46821"
                        y3="-0.39431"
                        z3="0.67795"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.68309"
                        y3="0.64405"
                        z3="-0.80334"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.73087"
                        y3="1.08164"
                        z3="0.11826"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.36843"
                        y3="-1.30931"
                        z3="0.17591"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.74106"
                        y3="2.41479"
                        z3="-0.51785"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.91818"
                        y3="-0.11727"
                        z3="-1.06696"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.59196"
                        y3="-0.63187"
                        z3="0.22563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.55823"
                        y3="0.11142"
                        z3="-0.41199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.40318"
                        y3="1.22217"
                        z3="-0.25298"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.90313"
                        y3="0.82221"
                        z3="0.55044"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.42803"
                        y3="-0.61194"
                        z3="0.46165"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.98235"
                        y3="-1.24716"
                        z3="-0.19922"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.51893"
                        y3="2.01988"
                        z3="-0.83979"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.26391"
                        y3="-0.21005"
                        z3="0.34403"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.59406"
                        y3="2.26865"
                        z3="0.27675"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.95634"
                        y3="-2.64562"
                        z3="0.42768"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.61259"
                        y3="0.52964"
                        z3="-1.62913"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.66042"
                        y3="-0.98927"
                        z3="-1.69349"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.89601"
                        y3="-1.25973"
                        z3="0.80316"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.82579"
                        y3="1.2944"
                        z3="-0.44283"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.52845"
                        y3="1.44851"
                        z3="1.20905"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.68697"
                        y3="-1.00447"
                        z3="1.45696"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.29682"
                        y3="-0.68479"
                        z3="-0.21508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.32882"
                        y3="2.69681"
                        z3="-1.09832"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.59403"
                        y3="1.91593"
                        z3="0.56761"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.18229"
                        y3="2.93392"
                        z3="1.05386"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6467"
                        y3="2.8269"
                        z3="-0.67282"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.16019"
                        y3="-3.38829"
                        z3="0.27326"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.34305"
                        y3="-2.69981"
                        z3="1.45834"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.79446"
                        y3="-2.82617"
                        z3="-0.26496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 4 O 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.27329999999984</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/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33SSO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;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-19168.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=000065931-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">000065931</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000213 0.000063 0.043789 0.016115</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.264346e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1722.4725004941</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.191059"
                                 y3="0.751576"
                                 z3="1.355508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.075893"
                                 y3="-1.722766"
                                 z3="-0.277961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.260774"
                                 y3="-2.290369"
                                 z3="-0.307126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.468211"
                                 y3="-0.394307"
                                 z3="0.677945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.683088"
                                 y3="0.644049"
                                 z3="-0.803336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.730872"
                                 y3="1.08164"
                                 z3="0.118255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.368429"
                                 y3="-1.309309"
                                 z3="0.175911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.741061"
                                 y3="2.414793"
                                 z3="-0.517849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.918176"
                                 y3="-0.117269"
                                 z3="-1.06696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.591958"
                                 y3="-0.63187"
                                 z3="0.225631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.558228"
                                 y3="0.11142"
                                 z3="-0.411986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.403179"
                                 y3="1.222172"
                                 z3="-0.252978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.903127"
                                 y3="0.822211"
                                 z3="0.550436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.428031"
                                 y3="-0.61194"
                                 z3="0.461652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.98235"
                                 y3="-1.247161"
                                 z3="-0.199222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.518933"
                                 y3="2.019881"
                                 z3="-0.839792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.263911"
                                 y3="-0.210048"
                                 z3="0.344028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.594059"
                                 y3="2.268649"
                                 z3="0.276752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.95634"
                                 y3="-2.645615"
                                 z3="0.427681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.612594"
                                 y3="0.529638"
                                 z3="-1.629125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.660415"
                                 y3="-0.989273"
                                 z3="-1.693485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.896014"
                                 y3="-1.259734"
                                 z3="0.803157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.825792"
                                 y3="1.294399"
                                 z3="-0.442831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.528449"
                                 y3="1.448507"
                                 z3="1.20905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.686969"
                                 y3="-1.00447"
                                 z3="1.456963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.296816"
                                 y3="-0.684794"
                                 z3="-0.215078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.32882"
                                 y3="2.696812"
                                 z3="-1.098325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.594027"
                                 y3="1.915926"
                                 z3="0.567612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.182295"
                                 y3="2.933921"
                                 z3="1.053861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.646703"
                                 y3="2.826902"
                                 z3="-0.672821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.160188"
                                 y3="-3.388293"
                                 z3="0.273256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.343049"
                                 y3="-2.699814"
                                 z3="1.458335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.794457"
                                 y3="-2.826165"
                                 z3="-0.264962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 4 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.27329999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33SSO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.094111 0.000000 4.892130 4.373752 0.000000 7.774095 8.699441 4.718892 0.000000 3.310904 4.170007 3.122164 5.459694 0.000000 6.058796 7.372498 4.201521 2.347343 3.563136 0.000000 6.045379 6.473502 2.374450 2.344856 3.753170 2.418951 0.000000 4.662330 6.354525 4.734303 4.817947 2.290248 2.478159 4.122932 0.000000 2.871145 2.802835 3.169785 6.626265 1.474634 4.945277 4.619596 3.712735 0.000000 1.884003 1.909377 3.342533 7.078631 2.516054 5.592867 5.006679 4.576454 1.545829 0.000000 4.194161 4.985707 2.422409 4.090437 1.406312 2.437799 2.375062 2.313042 2.571744 3.298895 0.000000 4.890369 6.220411 3.694045 3.588042 2.233748 1.385760 2.743000 1.389569 3.672611 4.430311 1.404634 0.000000 1.893227 2.801333 6.090110 9.450828 4.435445 7.650622 7.586776 5.961074 3.522574 2.749791 5.590875 6.369846 0.000000 2.768068 1.899800 5.980857 9.900998 5.068746 8.339894 7.832800 6.941054 3.860108 2.845947 6.092765 7.109156 1.529770 0.000000 4.881545 5.081163 1.273027 3.694321 2.591392 2.929409 1.437290 3.683701 3.231513 3.651679 1.439059 2.505512 6.283560 6.475588 0.000000 3.683503 5.193749 4.412474 5.744862 1.386070 3.515591 4.522391 1.359113 2.564546 3.530488 2.232827 2.162222 4.752715 5.720095 3.652088 0.000000 6.604124 7.519834 3.710872 1.263246 4.198181 1.415472 1.427770 3.741309 5.371547 5.872236 2.827653 2.422807 8.234602 8.702023 2.564419 4.547958 0.000000 7.035840 8.664137 5.677706 2.831330 4.701053 1.476213 3.783401 2.965189 6.154909 6.832454 3.787383 2.485092 8.623761 9.472597 4.405507 4.269105 2.501492 0.000000 7.084651 7.127544 2.816419 2.723375 5.057937 3.746867 1.481466 5.604393 5.690992 5.905896 3.749296 4.223196 8.591397 8.627553 2.499063 5.954063 2.456336 4.957767 0.000000 3.048264 3.006695 4.237495 7.504269 2.101906 5.648953 5.608072 4.004466 1.103057 2.188526 3.422053 4.301141 3.175315 3.687985 4.257377 2.688361 6.242898 6.721538 6.732437 0.000000 3.830115 2.894176 2.702926 6.598312 2.101255 5.182131 4.452937 4.328611 1.104249 2.162988 2.788573 4.043656 4.339566 4.356825 3.046889 3.329682 5.385874 6.488866 5.343898 1.793844 0.000000 2.455117 2.476911 2.635654 6.424018 2.770632 5.230602 4.310611 4.711833 2.191587 1.100948 3.062669 4.261450 3.666209 3.607133 3.047934 3.918100 5.285590 6.547327 5.060335 3.103439 2.522276 0.000000 2.490187 3.113329 6.224318 9.512432 4.208909 7.580452 7.675868 5.678976 3.291895 3.024462 5.512537 6.232282 1.102507 2.194290 6.344556 4.385537 8.265942 8.506518 8.766018 2.624957 4.098647 4.081627 0.000000 2.443472 3.791846 7.056422 10.178961 5.307954 8.339113 8.428144 6.574393 4.545981 3.730692 6.439192 7.087751 1.103198 2.194112 7.186123 5.442377 8.989141 9.206626 9.453254 4.171543 5.415641 4.549055 1.801718 0.000000 3.053450 2.474162 6.335708 10.203276 5.732835 8.775195 8.162319 7.543925 4.621808 3.351731 6.613673 7.625748 2.184711 1.100805 6.876166 6.413297 9.054722 9.911795 8.857741 4.618356 5.112601 3.855381 3.104133 2.470564 0.000000 3.765053 2.452313 6.751913 10.805909 5.798777 9.204920 8.696514 7.696156 4.496696 3.731353 6.903938 7.932709 2.190764 1.103657 7.300874 6.410107 9.588821 10.334125 9.480446 4.128906 4.875921 4.553506 2.476487 2.677592 1.808266 0.000000 3.643237 5.268024 5.293844 6.805565 2.172055 4.535410 5.598422 2.168155 2.875305 3.798487 3.273570 3.217607 4.359841 5.494079 4.658843 1.086734 5.623468 5.129220 7.016610 2.574193 3.748519 4.426240 3.824297 4.951679 6.262783 6.074238 0.000000 7.911008 9.440476 6.102062 2.316286 5.598671 2.090287 3.938129 4.033911 7.015304 7.631946 4.528082 3.366923 9.559939 10.336488 4.861827 5.304145 2.517730 1.099522 4.848634 7.660472 7.257464 7.229172 9.494224 10.153543 10.724670 11.224385 6.202036 0.000000 6.743387 8.725811 6.138467 3.587756 4.861469 2.123696 4.408875 2.949473 6.310503 6.836873 4.123220 2.793415 8.371786 9.330678 4.887885 4.256816 3.224138 1.102740 5.619108 6.823469 6.811109 6.590813 8.310089 8.837850 9.712737 10.225402 5.003827 1.807136 0.000000 7.428061 8.971838 6.146927 3.588263 4.850667 2.123791 4.411640 2.938810 6.308040 7.189660 4.120747 2.790130 8.866495 9.770540 4.890916 4.246373 3.225458 1.102772 5.624602 6.735780 6.615924 7.042785 8.613050 9.467039 10.311781 10.555336 4.995378 1.807201 1.791245 0.000000 6.851688 6.478158 2.269373 3.801933 5.050055 4.508881 2.091654 6.026241 5.397113 5.493908 3.909453 4.701741 8.227733 8.082369 2.488972 6.137175 3.365183 5.835837 1.099671 6.461322 4.921420 4.611327 8.440634 9.131565 8.286232 8.892035 7.147231 5.843369 6.451700 6.460142 0.000000 7.390347 7.681800 3.575600 2.681485 5.701434 4.058321 2.127910 6.069172 6.381782 6.404706 4.376799 4.698262 9.012678 9.071077 3.229643 6.517040 2.728897 5.113196 1.102147 7.445230 6.155857 5.472739 9.289679 9.796642 9.187786 9.989375 7.581981 4.864503 5.650523 5.931157 1.810408 0.000000 8.013962 7.947331 3.574321 2.693873 5.690399 4.068047 2.128092 6.070817 6.373029 6.770665 4.373122 4.701849 9.466968 9.512363 3.225759 6.513058 2.737958 5.127450 1.102176 7.360208 5.930470 5.998003 9.556117 10.361569 9.807193 10.316092 7.579297 4.880565 5.940760 5.669687 1.810111 1.785913 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N4O2S2</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="2.731847"
                                 y3="-0.946165"
                                 z3="1.260604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.720524"
                                 y3="1.464871"
                                 z3="-0.407612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.58187"
                                 y3="2.251523"
                                 z3="-0.39076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.867386"
                                 y3="0.580613"
                                 z3="0.662973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.205989"
                                 y3="-0.731477"
                                 z3="-0.869195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.214071"
                                 y3="-0.986711"
                                 z3="0.097234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.73035"
                                 y3="1.383195"
                                 z3="0.126982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.302343"
                                 y3="-2.424951"
                                 z3="-0.549323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.474679"
                                 y3="-0.036288"
                                 z3="-1.154997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.189611"
                                 y3="0.455391"
                                 z3="0.124343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.001824"
                                 y3="-0.132943"
                                 z3="-0.468373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.899896"
                                 y3="-1.197867"
                                 z3="-0.28837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.428039"
                                 y3="-1.111036"
                                 z3="0.435949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.023743"
                                 y3="0.293747"
                                 z3="0.326779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.353948"
                                 y3="1.24732"
                                 z3="-0.26399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.028054"
                                 y3="-2.097484"
                                 z3="-0.89012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.678189"
                                 y3="0.332396"
                                 z3="0.316581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.134221"
                                 y3="-2.12687"
                                 z3="0.277696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.246684"
                                 y3="2.749885"
                                 z3="0.372535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.128437"
                                 y3="-0.722773"
                                 z3="-1.718978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.253659"
                                 y3="0.841841"
                                 z3="-1.786983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.533556"
                                 y3="1.123078"
                                 z3="0.703889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.314599"
                                 y3="-1.587858"
                                 z3="-0.551621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.028959"
                                 y3="-1.762139"
                                 z3="1.09322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.314531"
                                 y3="0.68182"
                                 z3="1.315017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.886653"
                                 y3="0.316156"
                                 z3="-0.360928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.743256"
                                 y3="-2.817004"
                                 z3="-1.151582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.111368"
                                 y3="-1.72118"
                                 z3="0.576942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.747075"
                                 y3="-2.804964"
                                 z3="1.056374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.22682"
                                 y3="-2.690491"
                                 z3="-0.66563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.415924"
                                 y3="3.449744"
                                 z3="0.201326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.617357"
                                 y3="2.83317"
                                 z3="1.407134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.083099"
                                 y3="2.966321"
                                 z3="-0.311831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 4 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.27329999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33SSO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6605144 0.1756746 0.1497608</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= 11325 NPrTT= 56384 LenC2= 9757 LenP2D= 30588.</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= 234 RedAO= T EigKep= 1.45D-03 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.65019041935</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.19347939258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456711026770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.90448807360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.711008681021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.96320944466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058721371063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.01059204574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047382601075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02100660021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010414554471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02347020049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002463600285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02354076886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070568361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02356860327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027834413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02357972442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011121154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02357564046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004083964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02358081163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005171176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02358066132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02358087283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02358088188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02358088250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02358088260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.02358088260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1592.02358088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.586251444480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.193043287642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.292295761785e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384676156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186076 IEndB=      186076 NGot=   402653184 MDV=    24465849</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24465849 LenY=    24410652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652616 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=384500034.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.23D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.75D+02 2.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.03D-01 6.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.37D-04 2.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.17D-07 2.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.34D-11 4.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.63D-15 5.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 492 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 185.65 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">252.254 -1.664 190.367 -16.821 -2.798 114.324</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">433.879 13.500 410.016 -52.955 -18.395 203.467</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">PT2445.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T04:04:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-88.10054 -88.09543 -18.75203 -18.74706 -14.08784 -14.07028 -14.06335 -14.01565 -10.04391 -10.02614 -9.98899 -9.98315 -9.97406 -9.97004 -9.95929 -9.95451 -9.94970 -9.93344 -9.92519 -7.70126 -7.69591 -5.72463 -5.72025 -5.71965 -5.71484 -5.70993 -5.70437 -0.98988 -0.96918 -0.95656 -0.89901 -0.86269 -0.84094 -0.79117 -0.73784 -0.71638 -0.68191 -0.67346 -0.65785 -0.65063 -0.60770 -0.59061 -0.55862 -0.55174 -0.54480 -0.53059 -0.48741 -0.46852 -0.45782 -0.44972 -0.43974 -0.42660 -0.42515 -0.41400 -0.40957 -0.40783 -0.39675 -0.38183 -0.37923 -0.37334 -0.37084 -0.35545 -0.34986 -0.34886 -0.34738 -0.34417 -0.33377 -0.32122 -0.29026 -0.28189 -0.25608 -0.25171 -0.24078 -0.23616 -0.21917 -0.21399 -0.20839 -0.20171</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.07903 -0.04551 -0.03192 -0.02002 -0.00060 0.00940 0.01762 0.06253 0.06668 0.06904 0.07632 0.08416 0.08971 0.09210 0.09924 0.10572 0.11220 0.12323 0.12552 0.13204 0.14501 0.14866 0.15632 0.16875 0.16962 0.17013 0.17543 0.17768 0.18257 0.19200 0.19392 0.20369 0.21737 0.22988 0.23779 0.24220 0.24762 0.25017 0.25293 0.26187 0.26408 0.26972 0.27673 0.28037 0.28635 0.28971 0.29741 0.30416 0.31450 0.32299 0.33062 0.33644 0.34088 0.35686 0.36167 0.37145 0.37843 0.38257 0.40158 0.40492 0.41002 0.42152 0.42639 0.43941 0.44697 0.46606 0.47822 0.48882 0.49914 0.51351 0.51767 0.52947 0.54972 0.57057 0.57377 0.58675 0.60562 0.61407 0.62187 0.62938 0.65670 0.65853 0.66987 0.69496 0.71463 0.72604 0.75130 0.75950 0.77716 0.78692 0.80847 0.81805 0.82527 0.85465 0.86048 0.86970 0.87530 0.88376 0.89928 0.91661 0.93746 0.94963 0.96275 0.97413 0.97914 1.03740 1.05528 1.05802 1.06391 1.07014 1.08416 1.10113 1.12048 1.12960 1.13346 1.14771 1.16430 1.18365 1.20042 1.24236 1.26717 1.28573 1.31692 1.41591 1.44075 1.46886 1.54549 1.67576 1.72964 5.11369 5.13521 5.14407 5.16259 5.20581 5.20950 7.37073 7.43306 22.30984 22.39015 22.46566 22.46891 22.49216 22.55287 22.56142 22.57978 22.59142 22.60957 22.70196 31.46287 31.48502 31.49724 31.55344 41.54776 41.56409 191.60670 191.67756</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.247174 0.252127 -0.284803 -0.266840 -0.144345 -0.148675 -0.225375 -0.093876 -0.317668 -0.779388 0.143837 0.074271 -0.624210 -0.621217 0.192214 -0.196038 0.209930 -0.610586 -0.601734 0.241602 0.279549 0.373820 0.265220 0.275325 0.284068 0.266703 0.270462 0.270494 0.248808 0.248025 0.268216 0.251528 0.251383</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S S O O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.247174 0.252127 -0.284803 -0.266840 -0.144345 -0.148675 -0.225375 -0.093876 0.203483 -0.405569 0.143837 0.074271 -0.083665 -0.070446 0.192214 0.074424 0.209930 0.156741 0.169393</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.74423471e+00 -1.02204514e+00 -4.49771469e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.52253588e+02 -1.66353730e+00 1.90367480e+02 -1.68208509e+01 -2.79792118e+00 1.14323503e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.1796 -0.0014 0.0012 0.0013 4.2702 6.1253 24.4833 38.2822 41.7994</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" id="a1.58" size="3">0.000019357 -0.000001645 -0.000008647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000015566 -0.000036917 0.000020635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000010223 0.000007584 -0.000009211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000003687 -0.000013998 -0.000001054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000024645 -0.000032042 0.000010434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000000256 0.000006434 0.000010025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000010197 0.000005374 -0.000020354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000018057 -0.000005383 -0.000009968</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.075893"
                        y3="-1.722766"
                        z3="-0.277961"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.260774"
                        y3="-2.290369"
                        z3="-0.307126"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.468211"
                        y3="-0.394307"
                        z3="0.677945"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.683088"
                        y3="0.644049"
                        z3="-0.803336"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.730872"
                        y3="1.08164"
                        z3="0.118255"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.368429"
                        y3="-1.309309"
                        z3="0.175911"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.741061"
                        y3="2.414793"
                        z3="-0.517849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.918176"
                        y3="-0.117269"
                        z3="-1.06696"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.591958"
                        y3="-0.63187"
                        z3="0.225631"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.558228"
                        y3="0.11142"
                        z3="-0.411986"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.403179"
                        y3="1.222172"
                        z3="-0.252978"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.903127"
                        y3="0.822211"
                        z3="0.550436"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.428031"
                        y3="-0.61194"
                        z3="0.461652"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.98235"
                        y3="-1.247161"
                        z3="-0.199222"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.518933"
                        y3="2.019881"
                        z3="-0.839792"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.263911"
                        y3="-0.210048"
                        z3="0.344028"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.594059"
                        y3="2.268649"
                        z3="0.276752"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.95634"
                        y3="-2.645615"
                        z3="0.427681"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.612594"
                        y3="0.529638"
                        z3="-1.629125"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.660415"
                        y3="-0.989273"
                        z3="-1.693485"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.896014"
                        y3="-1.259734"
                        z3="0.803157"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.825792"
                        y3="1.294399"
                        z3="-0.442831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.528449"
                        y3="1.448507"
                        z3="1.20905"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.686969"
                        y3="-1.00447"
                        z3="1.456963"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.296816"
                        y3="-0.684794"
                        z3="-0.215078"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.32882"
                        y3="2.696812"
                        z3="-1.098325"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.594027"
                        y3="1.915926"
                        z3="0.567612"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.182295"
                        y3="2.933921"
                        z3="1.053861"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.646703"
                        y3="2.826902"
                        z3="-0.672821"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.160188"
                        y3="-3.388293"
                        z3="0.273256"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.343049"
                        y3="-2.699814"
                        z3="1.458335"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.794457"
                        y3="-2.826165"
                        z3="-0.264962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.27329999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33SSO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
