<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000247423</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.73908"
                        y3="-1.20975"
                        z3="-1.04933"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.16886"
                        y3="-0.31901"
                        z3="2.2622"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.99224"
                        y3="1.86655"
                        z3="-2.03161"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.31762"
                        y3="1.47122"
                        z3="0.63188"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.65817"
                        y3="0.42425"
                        z3="-1.47363"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.76471"
                        y3="-0.65575"
                        z3="0.67134"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.56413"
                        y3="0.83603"
                        z3="0.28231"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.90862"
                        y3="-1.15904"
                        z3="-0.07304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.07693"
                        y3="-0.36527"
                        z3="-0.11062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.66008"
                        y3="-0.55647"
                        z3="0.12212"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72368"
                        y3="1.63212"
                        z3="0.23426"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9636"
                        y3="1.02324"
                        z3="0.04303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.88658"
                        y3="0.84656"
                        z3="0.15465"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.98845"
                        y3="-2.64289"
                        z3="-0.2415"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.42258"
                        y3="-0.98364"
                        z3="-0.31658"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.40827"
                        y3="1.13085"
                        z3="-1.16503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.57533"
                        y3="-0.00787"
                        z3="1.01641"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.24834"
                        y3="-0.41801"
                        z3="-0.54748"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.21645"
                        y3="-2.19854"
                        z3="0.37185"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.76368"
                        y3="-1.17167"
                        z3="0.14033"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.30982"
                        y3="2.4785"
                        z3="0.41625"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.66289"
                        y3="2.71149"
                        z3="0.3434"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.85878"
                        y3="1.64441"
                        z3="0.00875"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.00748"
                        y3="-3.13098"
                        z3="-0.17743"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.62678"
                        y3="-3.09731"
                        z3="0.52956"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.41759"
                        y3="-2.90754"
                        z3="-1.21874"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.65411"
                        y3="-1.70843"
                        z3="0.47634"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.23063"
                        y3="-0.24115"
                        z3="-0.31988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.47231"
                        y3="-1.51714"
                        z3="-1.27633"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.0686"
                        y3="0.57821"
                        z3="-2.40233"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.30941"
                        y3="0.17869"
                        z3="2.49151"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.15501"
                        y3="-2.71517"
                        z3="0.1305"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.45101"
                        y3="-2.94716"
                        z3="0.62964"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.36887"
                        y3="-1.58132"
                        z3="1.27151"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C13H15N3O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.22299999999984</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/C13H15N3O2S/c1-7-4-5-9(6-8(7)2)14-10-11(17)15-13(19-3)16-12(10)18/h4-6,14-15,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,12,11,10,9,8,7,13,16,17,18,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:34SOO1NNN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s7s8;s7;s9s11;s4;s8;s9;s3s5s13;s2s6s13;s1s5s6;s1;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;s5;s2;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-24724.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=000247423.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000247423</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">18 19 17 31 16 7 13 21 16 18 30 17 18 10 11 9 10 14 12 15 20 12 22 23 16 17 24 25 26 27 28 29 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.761 1.7959 1.3468 1.0193 1.2105 1.442 1.4381 1.0301 1.4686 1.384 1.027 1.3977 1.3326 1.405 1.4074 1.413 1.4 1.4955 1.4016 1.4952 1.0874 1.3945 1.0866 1.0901 1.4473 1.3954 1.0976 1.0993 1.0996 1.0989 1.0974 1.0992 1.0982 1.1013 1.1016</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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">18 17 7 7 13 16 16 18 17 4 4 10 9 9 10 8 8 12 7 7 8 7 7 12 9 9 11 4 4 16 8 8 8 24 24 25 9 9 9 27 27 28 3 3 5 2 2 6 1 1 5 1 1 1 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">19 31 13 21 21 18 30 30 18 10 11 11 10 14 14 12 15 15 8 20 20 12 22 22 11 23 23 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 5 13 13 6 13 13 5 6 6 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">104.3023 110.4728 116.8757 112.7382 110.4212 121.0053 117.2604 121.7335 116.8685 121.5507 118.1202 120.0319 119.9541 120.6816 119.3642 119.1287 121.0299 119.8409 120.2247 120.1689 119.6043 119.3593 120.8229 119.8178 121.2971 119.6475 119.0549 121.2738 118.3172 120.3648 112.7652 111.2312 111.084 107.1097 107.0771 107.2911 111.2845 112.5375 111.2062 107.0537 107.4794 107.005 115.7535 130.4124 113.8213 112.2162 124.3146 123.4635 116.3527 119.1868 124.4605 108.1956 112.0094 111.9974 109.0056 108.9541 106.6107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">19 19 18 18 18 31 31 13 13 21 21 7 7 21 21 18 18 30 30 16 16 30 30 18 18 17 17 4 4 11 11 4 4 10 10 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 15 15 8 8 8 12 12 12 7 7 22 22 4 4 17 17 4 4 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">18 18 19 19 19 17 17 7 7 7 7 13 13 13 13 16 16 16 16 18 18 18 18 17 17 18 18 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 6 32 33 34 6 13 10 11 10 11 16 17 16 17 3 13 3 13 1 6 1 6 2 13 1 5 8 20 8 20 12 22 12 22 12 15 12 15 7 20 7 20 24 25 26 24 25 26 11 23 11 23 27 28 29 27 28 29 9 23 9 23 3 5 3 5 2 6 2 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">179.7869 -0.1434 -179.3019 60.5249 -59.2002 179.073 -1.7696 31.5606 -154.7013 161.0939 -25.168 85.6667 -96.7451 -44.9559 132.6323 178.3608 -0.47 -1.9583 179.2109 179.6515 -0.4223 -0.015 179.9112 179.7011 0.5353 -179.6568 0.4189 173.0155 -7.5213 -0.6048 178.8584 -173.0663 6.9806 0.7703 -179.1828 0.3041 -179.953 -179.6268 0.1162 0.0636 -179.4027 179.9954 0.5291 -179.2563 -58.9036 60.5378 0.8125 121.1652 -119.3935 -0.1335 179.5923 -179.8796 -0.1538 59.7188 179.8795 -60.0775 -120.54 -0.3793 119.6636 -0.4026 179.87 179.551 -0.1764 0.2627 178.8797 -177.2765 1.3404 1.8627 -179.0723 179.4736 -1.4614</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 9498 LenP2D= 30305.</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= 228 RedAO= T EigKep= 4.69D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 173</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="96">0.00422 0.00528 0.00708 0.00826 0.00892 0.00982 0.01191 0.01334 0.01417 0.01510 0.01543 0.01678 0.01785 0.01839 0.01901 0.01988 0.02038 0.02096 0.02103 0.02119 0.02153 0.02185 0.02262 0.03787 0.06381 0.07148 0.07156 0.07174 0.07222 0.10039 0.10456 0.11531 0.15448 0.15881 0.15940 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16002 0.16032 0.16045 0.16188 0.17734 0.20753 0.22355 0.23084 0.23546 0.23822 0.24172 0.24688 0.24897 0.24988 0.25005 0.25011 0.25197 0.25245 0.25489 0.27079 0.28282 0.32830 0.33004 0.33498 0.33540 0.33726 0.33759 0.33785 0.33798 0.33883 0.33962 0.34037 0.34787 0.35075 0.35181 0.35803 0.36495 0.38184 0.39496 0.40982 0.41287 0.42536 0.43273 0.43427 0.44042 0.44571 0.45179 0.45772 0.46615 0.47739 0.49466 0.54883 0.57389 0.61867 0.93559</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.92146672D-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">0.00179663 0.00000444 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000346 0.00000041 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">3.44573 3.55208 2.62172 1.89099 2.40905 2.66745 2.65275 1.94137 2.68491 2.62208 1.93728 2.60859 2.49355 2.69467 2.68553 2.69412 2.68070 2.86833 2.68211 2.86847 2.07183 2.65819 2.07095 2.07241 2.76647 2.66388 2.08397 2.09176 2.09206 2.09256 2.08488 2.09262 2.08022 2.07511 2.07532 1.72879 1.95477 2.23396 2.05972 1.96651 2.13730 2.02475 2.12113 2.07833 2.13046 2.08222 2.07041 2.09066 2.10626 2.08614 2.06353 2.11524 2.10430 2.11802 2.08755 2.07054 2.08954 2.08996 2.10354 2.13365 2.07454 2.07490 1.98023 2.22334 2.07003 1.94562 1.94504 1.94444 1.88104 1.88326 1.86067 1.95050 1.93966 1.95040 1.87953 1.86062 1.87908 2.11739 2.16463 2.00076 1.97217 2.17370 2.13731 2.02331 2.12369 2.13616 1.83815 1.90868 1.90852 1.94451 1.94434 1.91771 3.09345 -0.04053 3.13840 1.04695 -1.05363 -2.91955 0.22570 -0.34678 2.80967 2.54779 -0.57894 2.68403 -0.60947 -0.22143 2.76826 3.10026 -0.01175 -0.03784 3.13334 3.11332 -0.03594 -0.03196 3.10197 -3.05219 0.08583 3.13386 0.00037 3.12983 -0.14111 -0.02653 2.98572 -3.14018 -0.01670 0.01576 3.13924 0.02005 -3.13770 -3.10479 0.02065 0.00841 -3.00506 3.13345 0.11997 -3.12408 -1.02161 1.05420 0.03422 2.13670 -2.07068 -0.03120 3.12625 3.12644 0.00071 1.04396 -3.13903 -1.03949 -2.11416 -0.01397 2.08558 0.01321 3.13893 -3.11013 0.01560 -0.01621 3.09488 -3.02043 0.09067 0.02234 -3.11526 3.00516 -0.13244</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">-0.00005 0.00010 -0.00017 0.00015 0.00000 0.00009 0.00026 0.00004 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00004 0.00006 0.00001 0.00009 0.00003 0.00004 0.00003 -0.00001 0.00004 0.00002 0.00002 0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00022 0.00017 -0.00005 -0.00011 0.00002 -0.00004 0.00002 0.00002 0.00009 -0.00001 -0.00007 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00014 0.00011 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00009 0.00011 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00006 -0.00006 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">-0.00009 0.00042 -0.00007 0.00004 -0.00007 -0.00003 -0.00012 -0.00003 0.00006 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00001 -0.00003 -0.00003 -0.00002 -0.00011 0.00015 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00004 0.00021 0.00018 -0.00020 -0.00003 -0.00006 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00006 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00013 -0.00013 0.00006 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00005 -0.00003 -0.00004 0.00004 -0.00003 -0.00016 0.00005 0.00014 -0.00023 0.00020 0.00002 0.00004 -0.00002 -0.00002 -0.00012 -0.00018 -0.00019 0.00015 0.00016 0.00015 -0.00029 -0.00023 0.00002 0.00000 0.00004 -0.00014 -0.00017 0.00106 0.00128 0.00076 0.00098 -0.00027 -0.00044 0.00004 -0.00013 0.00060 -0.00014 0.00039 -0.00035 0.00001 -0.00006 0.00022 0.00016 -0.00006 -0.00004 0.00008 0.00015 0.00012 0.00009 -0.00010 -0.00013 -0.00007 0.00001 0.00015 0.00022 0.00015 0.00009 0.00002 -0.00004 -0.00005 -0.00002 0.00008 0.00011 0.00009 0.00008 0.00010 -0.00004 -0.00005 -0.00003 -0.00011 -0.00009 -0.00005 -0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00004 -0.00007 -0.00004 -0.00006 -0.00012 -0.00014 -0.00066 0.00010 -0.00053 0.00023 0.00005 0.00002 -0.00012 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">-0.00006 0.00039 -0.00047 0.00058 -0.00001 -0.00012 0.00047 -0.00002 0.00003 -0.00004 0.00003 0.00010 0.00001 0.00019 0.00005 -0.00001 0.00015 0.00002 0.00005 0.00004 0.00001 0.00004 0.00004 0.00004 -0.00002 0.00005 0.00005 0.00005 0.00002 0.00002 0.00004 0.00006 0.00000 -0.00002 -0.00003 -0.00016 -0.00099 0.00004 0.00017 0.00005 0.00003 -0.00016 0.00013 -0.00001 -0.00004 0.00025 -0.00021 0.00000 0.00000 0.00000 -0.00009 0.00003 0.00005 0.00011 -0.00023 0.00005 0.00009 0.00002 -0.00010 0.00009 -0.00006 -0.00002 0.00009 -0.00037 0.00027 -0.00002 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00003 -0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00002 0.00015 -0.00016 0.00052 -0.00032 -0.00020 -0.00005 -0.00005 0.00010 -0.00019 -0.00020 -0.00024 0.00022 0.00024 0.00014 0.00156 0.00105 0.00129 0.00125 0.00134 0.00742 0.00786 0.00132 0.00146 0.00270 0.00284 -0.00138 -0.00146 -0.00271 -0.00279 -0.00103 -0.00005 -0.00033 0.00065 0.00002 0.00053 -0.00072 -0.00021 0.00065 0.00022 -0.00007 -0.00061 -0.00021 -0.00080 -0.00035 -0.00094 0.00015 0.00023 0.00029 0.00037 0.00038 0.00020 0.00021 0.00003 0.00002 0.00061 0.00018 0.00078 -0.00026 -0.00025 -0.00030 -0.00042 -0.00041 -0.00046 -0.00045 -0.00030 -0.00027 -0.00013 -0.00172 -0.00166 -0.00170 -0.00190 -0.00185 -0.00188 0.00012 -0.00003 0.00003 -0.00012 0.00060 -0.00041 0.00073 -0.00029 -0.00016 0.00032 -0.00025 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">-0.00015 0.00081 -0.00054 0.00061 -0.00008 -0.00015 0.00035 -0.00005 0.00008 -0.00006 0.00002 0.00010 0.00002 0.00016 0.00003 -0.00004 0.00011 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00013 0.00020 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00020 -0.00078 0.00022 -0.00003 0.00002 -0.00003 -0.00013 0.00016 0.00002 -0.00007 0.00024 -0.00018 0.00003 0.00000 -0.00002 -0.00008 0.00004 0.00004 0.00006 -0.00024 0.00011 0.00008 0.00007 -0.00015 0.00007 -0.00002 -0.00005 0.00007 -0.00024 0.00014 0.00004 0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00005 -0.00019 0.00020 -0.00002 0.00029 -0.00012 -0.00018 -0.00001 -0.00007 0.00008 -0.00031 -0.00038 -0.00043 0.00037 0.00040 0.00029 0.00127 0.00082 0.00131 0.00124 0.00138 0.00728 0.00769 0.00238 0.00274 0.00346 0.00382 -0.00165 -0.00189 -0.00268 -0.00292 -0.00044 -0.00019 0.00006 0.00030 0.00002 0.00048 -0.00050 -0.00005 0.00058 0.00018 0.00001 -0.00046 -0.00010 -0.00070 -0.00045 -0.00106 0.00008 0.00024 0.00043 0.00059 0.00053 0.00029 0.00023 -0.00001 -0.00003 0.00059 0.00026 0.00089 -0.00017 -0.00016 -0.00020 -0.00047 -0.00046 -0.00049 -0.00056 -0.00040 -0.00032 -0.00016 -0.00169 -0.00164 -0.00171 -0.00193 -0.00189 -0.00195 0.00007 -0.00009 -0.00009 -0.00026 -0.00005 -0.00031 0.00020 -0.00006 -0.00011 0.00034 -0.00037 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">3.44557 3.55289 2.62117 1.89160 2.40897 2.66730 2.65310 1.94131 2.68499 2.62202 1.93729 2.60868 2.49357 2.69484 2.68556 2.69408 2.68081 2.86829 2.68211 2.86845 2.07183 2.65820 2.07095 2.07243 2.76634 2.66407 2.08399 2.09177 2.09205 2.09255 2.08490 2.09264 2.08018 2.07507 2.07527 1.72859 1.95398 2.23418 2.05969 1.96652 2.13727 2.02462 2.12129 2.07835 2.13039 2.08246 2.07023 2.09069 2.10626 2.08612 2.06345 2.11528 2.10434 2.11808 2.08731 2.07065 2.08962 2.09003 2.10339 2.13372 2.07451 2.07485 1.98030 2.22310 2.07017 1.94566 1.94505 1.94440 1.88102 1.88328 1.86065 1.95054 1.93969 1.95037 1.87953 1.86063 1.87903 2.11721 2.16483 2.00073 1.97246 2.17358 2.13713 2.02330 2.12362 2.13624 1.83784 1.90830 1.90809 1.94488 1.94473 1.91800 3.09472 -0.03972 3.13970 1.04819 -1.05225 -2.91227 0.23339 -0.34441 2.81241 2.55125 -0.57512 2.68238 -0.61136 -0.22411 2.76534 3.09982 -0.01194 -0.03779 3.13364 3.11334 -0.03546 -0.03246 3.10192 -3.05161 0.08601 3.13387 -0.00010 3.12973 -0.14181 -0.02698 2.98466 -3.14010 -0.01646 0.01619 3.13983 0.02058 -3.13741 -3.10456 0.02064 0.00838 -3.00447 3.13371 0.12086 -3.12425 -1.02177 1.05401 0.03375 2.13624 -2.07117 -0.03176 3.12586 3.12611 0.00055 1.04228 -3.14068 -1.04119 -2.11609 -0.01586 2.08362 0.01328 3.13884 -3.11022 0.01534 -0.01626 3.09457 -3.02023 0.09061 0.02223 -3.11492 3.00479 -0.13237</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">0.000263 0.000048 0.007994 0.001797</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.608127e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">18 19 17 31 16 7 13 21 16 18 30 17 18 10 11 9 10 14 12 15 20 12 22 23 16 17 24 25 26 27 28 29 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8234 1.8797 1.3874 1.0007 1.2748 1.4116 1.4038 1.0273 1.4208 1.3875 1.0252 1.3804 1.3195 1.426 1.4211 1.4257 1.4186 1.5179 1.4193 1.5179 1.0964 1.4067 1.0959 1.0967 1.464 1.4097 1.1028 1.1069 1.1071 1.1073 1.1033 1.1074 1.1008 1.0981 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">18 17 7 7 13 16 16 18 17 4 4 10 9 9 10 8 8 12 7 7 8 7 7 12 9 9 11 4 4 16 8 8 8 24 24 25 9 9 9 27 27 28 3 3 5 2 2 6 1 1 5 1 1 1 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">19 31 13 21 21 18 30 30 18 10 11 11 10 14 14 12 15 15 8 20 20 12 22 22 11 23 23 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 5 13 13 6 13 13 5 6 6 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">99.0524 111.9999 127.9963 118.0135 112.6725 122.4582 116.0096 121.5318 119.0797 122.0664 119.3024 118.6259 119.7862 120.6797 119.5273 118.2316 121.1943 120.5676 121.3535 119.6077 118.6331 119.7221 119.7459 120.5238 122.2489 118.8623 118.8827 113.4587 127.388 118.6041 111.4758 111.4424 111.4081 107.7759 107.903 106.6083 111.7555 111.1346 111.7498 107.689 106.6056 107.6631 121.3176 124.024 114.6349 112.9971 124.544 122.4586 115.9269 121.6785 122.3931 105.3181 109.3596 109.3502 111.412 111.4023 109.8767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">19 19 18 18 18 31 31 13 13 21 21 7 7 21 21 18 18 30 30 16 16 30 30 18 18 17 17 4 4 11 11 4 4 10 10 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 15 15 8 8 8 12 12 12 7 7 22 22 4 4 17 17 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">18 18 19 19 19 17 17 7 7 7 7 13 13 13 13 16 16 16 16 18 18 18 18 17 17 18 18 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">5 6 32 33 34 6 13 10 11 10 11 16 17 16 17 3 13 3 13 1 6 1 6 2 13 1 5 8 20 8 20 12 22 12 22 12 15 12 15 7 20 7 20 24 25 26 24 25 26 11 23 11 23 27 28 29 27 28 29 9 23 9 23 3 5 3 5 2 6 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">177.2419 -2.3225 179.8169 59.9857 -60.3683 -167.2778 12.9319 -19.8693 160.9822 145.9778 -33.1707 153.7836 -34.9198 -12.6872 158.6094 177.6315 -0.6731 -2.1684 179.527 178.3798 -2.0592 -1.8311 177.7298 -174.8776 4.9178 179.557 0.021 179.326 -8.0847 -1.5199 171.0693 -179.9192 -0.957 0.9028 179.8651 1.1486 -179.7768 -177.8915 1.183 0.4821 -172.1774 179.5333 6.8738 -178.9968 -58.5337 60.4015 1.9606 122.4237 -118.6411 -1.7879 179.1211 179.1315 0.0406 59.8147 -179.8533 -59.5582 -121.1323 -0.8003 119.4948 0.7569 179.8477 -178.1971 0.8937 -0.9287 177.3237 -173.0577 5.1948 1.2802 -178.4911 172.183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.739083"
                                 y3="-1.209753"
                                 z3="-1.049332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.168864"
                                 y3="-0.319007"
                                 z3="2.262196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.992239"
                                 y3="1.866549"
                                 z3="-2.031614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.317624"
                                 y3="1.471216"
                                 z3="0.631881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.658171"
                                 y3="0.42425"
                                 z3="-1.473627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.764708"
                                 y3="-0.655749"
                                 z3="0.671335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.564127"
                                 y3="0.836027"
                                 z3="0.282309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.908615"
                                 y3="-1.159041"
                                 z3="-0.07304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.076927"
                                 y3="-0.365267"
                                 z3="-0.110617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.660081"
                                 y3="-0.556465"
                                 z3="0.122124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.723684"
                                 y3="1.632115"
                                 z3="0.234263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.9636"
                                 y3="1.02324"
                                 z3="0.04303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.88658"
                                 y3="0.846564"
                                 z3="0.154647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.988446"
                                 y3="-2.642888"
                                 z3="-0.241503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.422576"
                                 y3="-0.983641"
                                 z3="-0.316578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.40827"
                                 y3="1.130853"
                                 z3="-1.165033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.575333"
                                 y3="-0.007867"
                                 z3="1.016412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.248343"
                                 y3="-0.418006"
                                 z3="-0.547477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.216451"
                                 y3="-2.198539"
                                 z3="0.371849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.763677"
                                 y3="-1.171673"
                                 z3="0.14033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.309815"
                                 y3="2.478497"
                                 z3="0.416249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.662891"
                                 y3="2.711485"
                                 z3="0.343395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.858777"
                                 y3="1.644413"
                                 z3="0.008754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.007478"
                                 y3="-3.130985"
                                 z3="-0.177425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.626783"
                                 y3="-3.097314"
                                 z3="0.529557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.417593"
                                 y3="-2.907542"
                                 z3="-1.218744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.654114"
                                 y3="-1.708427"
                                 z3="0.476344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.230634"
                                 y3="-0.241145"
                                 z3="-0.319876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.472306"
                                 y3="-1.517144"
                                 z3="-1.276333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.068604"
                                 y3="0.578211"
                                 z3="-2.40233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.309413"
                                 y3="0.17869"
                                 z3="2.49151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.155005"
                                 y3="-2.715174"
                                 z3="0.130495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.451012"
                                 y3="-2.947162"
                                 z3="0.629635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.368871"
                                 y3="-1.581323"
                                 z3="1.271514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H15N3O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.22299999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N3O2S/c1-7-4-5-9(6-8(7)2)14-10-11(17)15-13(19-3)16-12(10)18/h4-6,14-15,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,12,11,10,9,8,7,13,16,17,18,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:34SOO1NNN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s7s8;s7;s9s11;s4;s8;s9;s3s5s13;s2s6s13;s1s5s6;s1;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;s5;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.950365 0.000000 4.946448 4.821271 0.000000 5.965263 2.841210 2.994367 0.000000 2.679587 4.089846 2.273083 3.792711 0.000000 2.676896 2.278366 4.099947 3.745171 2.403874 0.000000 6.759359 3.566973 3.598781 1.442025 4.591369 4.595166 0.000000 7.709929 4.773345 5.311014 3.758776 5.954625 5.744040 2.431916 0.000000 8.905974 5.757665 5.862395 4.249274 6.916840 6.892300 2.812768 1.412955 0.000000 6.538226 3.555169 4.188602 2.484660 4.706965 4.459848 1.404956 1.400009 2.435543 0.000000 8.088060 4.803261 4.358583 2.443995 5.774096 5.962198 1.407351 2.814105 2.437159 2.435921 0.000000 9.050757 5.750523 5.438351 3.720292 6.819596 6.963038 2.418631 2.426688 1.401571 2.794266 1.394522 0.000000 4.529877 2.424872 2.414802 1.438072 2.442982 2.459934 2.454052 4.298581 5.116180 2.907753 3.695597 4.854680 0.000000 7.900707 5.380721 6.275777 4.982162 6.542916 6.154736 3.795512 1.495512 2.527742 2.499988 4.309536 3.804258 5.229631 0.000000 10.190553 7.109071 7.225980 5.743382 8.283682 8.253188 4.307840 2.531813 1.495185 3.811995 3.798634 2.507090 6.586133 2.946816 0.000000 4.072608 3.728982 1.210493 2.514648 1.468595 2.898986 3.319166 5.007151 5.782521 3.730763 4.391166 5.507085 1.447251 5.867294 7.200793 0.000000 3.964990 1.346849 3.625451 2.432866 2.749465 1.397656 3.332758 4.755828 5.774597 3.401267 4.667210 5.717555 1.395375 5.417911 7.190252 2.466434 0.000000 1.760973 3.496898 3.537211 4.204303 1.383999 1.332639 5.041925 6.219514 7.338475 4.955821 6.362328 7.378212 2.769484 6.628820 8.692416 2.483185 2.326569 0.000000 1.795921 4.846546 6.336051 6.645352 4.102390 2.912205 7.429189 8.203364 9.484753 7.074282 8.816949 9.734543 5.297887 8.239780 10.730275 5.286691 4.297935 2.808720 0.000000 5.630019 2.994006 4.126909 2.724968 4.106199 3.605225 2.166042 2.155561 3.419194 1.087360 3.422233 3.881574 2.607074 2.694414 4.685025 3.423880 2.755528 4.139734 6.072066 0.000000 6.422031 3.663337 2.839341 1.030133 4.074371 4.397870 2.070977 4.497204 4.749286 3.334775 2.564419 3.950596 2.040344 5.816897 6.218019 2.695999 3.177418 4.688175 7.239907 3.688613 0.000000 8.491467 5.248621 4.440108 2.668664 6.070149 6.395674 2.174478 3.900611 3.416435 3.425505 1.086575 2.152263 4.014013 5.396054 4.658903 4.620401 5.080391 6.747596 9.284028 4.327489 2.365704 0.000000 10.068998 6.727962 6.200551 4.586977 7.758270 7.990449 3.403386 3.416018 2.159711 3.884375 2.147004 1.090125 5.802325 4.684199 2.707467 6.396671 6.718867 8.383815 10.789362 4.971669 4.642715 2.464253 0.000000 7.068765 4.893682 6.116508 4.968988 6.007339 5.442513 4.018097 2.170601 3.454892 2.615065 4.834207 4.597021 4.930187 1.097562 4.036501 5.550312 4.900576 5.926284 7.304540 2.342416 5.890738 5.902142 5.564979 0.000000 8.720292 5.806829 7.248096 5.642027 7.477620 6.843427 4.448242 2.153089 2.841924 3.238801 4.823928 4.162826 6.005429 1.099323 2.899729 6.789756 6.069903 7.456947 8.890189 3.472314 6.488820 5.891171 4.926766 1.767231 0.000000 8.333220 6.312927 6.549757 5.675222 6.934026 6.845715 4.438784 2.151500 2.850584 3.227125 4.816765 4.164282 5.874131 1.099640 2.921516 6.292891 6.191393 7.147244 8.807916 3.450158 6.429689 5.880758 4.929915 1.767115 1.770969 0.000000 10.516411 7.188378 7.952629 6.213891 8.800272 8.486620 4.820777 2.853316 2.153165 4.171905 4.450308 3.241543 7.029377 2.914500 1.098931 7.786713 7.446374 9.053570 10.882110 4.931266 6.789365 5.338606 3.477461 3.968506 2.458030 3.051758 0.000000 11.036530 7.837457 7.716367 6.229102 8.988034 9.059281 4.826926 3.455325 2.167406 4.602689 4.014333 2.621033 7.215471 4.035628 1.097392 7.807018 7.922954 9.483358 11.633814 5.564647 6.557014 4.678327 2.354850 5.119230 3.957181 3.978798 1.766142 0.000000 10.218536 7.619833 7.335542 6.256383 8.361375 8.507868 4.820855 2.854586 2.152393 4.172726 4.444621 3.235810 6.933271 2.916802 1.099194 7.373371 7.563320 8.819810 10.836528 4.929247 6.743982 5.328943 3.467464 3.977074 3.027232 2.481606 1.772433 1.765799 0.000000 2.796054 5.115840 2.471545 4.633620 1.026961 3.326023 5.360593 6.646110 7.563115 5.479126 6.450809 7.458534 3.372147 7.192531 8.881998 2.143135 3.776393 2.113110 4.474333 4.920731 4.792618 6.703723 8.354249 6.668954 8.181299 7.458023 9.465796 9.564716 8.865976 0.000000 5.838434 1.019286 4.875835 2.349898 4.615114 3.168249 2.970322 4.326909 5.129028 3.167546 4.050591 4.996695 2.498020 5.128990 6.487840 3.935023 1.952760 4.269520 5.850060 2.915999 3.158997 4.456909 5.917990 4.842019 5.484077 6.097654 6.571587 7.131085 7.106389 5.632266 0.000000 2.379731 5.928522 7.233329 7.724777 4.965585 4.003480 8.498181 9.198488 10.501078 8.107753 9.886395 10.787472 6.359470 9.151301 11.714882 6.245143 5.393307 3.766339 1.098202 7.088769 8.297576 10.356121 11.845852 8.178866 9.797380 9.669130 11.857000 12.638343 11.773224 5.175660 6.936843 0.000000 2.433209 4.510538 6.497474 6.500920 4.359405 2.845335 7.114426 7.606263 8.940911 6.581676 8.520702 9.322762 5.227155 7.496466 10.111304 5.395305 4.130204 3.037867 1.101266 5.530349 7.221411 9.094495 10.399049 6.511316 8.079810 8.082884 10.181922 11.059912 10.205386 4.850991 5.512746 1.790685 0.000000 2.433315 4.496104 6.477143 6.485626 4.348105 2.828174 7.408682 8.396602 9.623522 7.195665 8.768781 9.766675 5.218521 8.559257 10.924037 5.383217 4.114823 3.026330 1.101628 6.249443 7.032858 9.154169 10.798367 7.675376 9.152624 9.228336 11.052359 11.784614 11.136730 4.842721 5.494010 1.790405 1.766349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7052217 0.1635177 0.1534931</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-14.01324 -10.02322 -10.01842 -10.01786 -9.94787 -9.93965 -9.93090 -9.90547 -9.89740 -9.89403 -9.89322 -9.89185 -9.88540 -9.88314 -7.72149 -5.74493 -5.73817 -5.73092 -1.01214 -0.99098 -0.92286 -0.86712 -0.83517 -0.78003 -0.76953 -0.71651 -0.69400 -0.68522 -0.64323 -0.63059 -0.61681 -0.60070 -0.56974 -0.54950 -0.53469 -0.52615 -0.49974 -0.49843 -0.46352 -0.45681 -0.42622 -0.42231 -0.41305 -0.40362 -0.39311 -0.38767 -0.38659 -0.37981 -0.37145 -0.37084 -0.36323 -0.35279 -0.34397 -0.33836 -0.33744 -0.33172 -0.32829 -0.31448 -0.30134 -0.29334 -0.26636 -0.25338 -0.24312 -0.23533 -0.22763 -0.21611 -0.20560 -0.17786</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.07274 -0.03836 -0.02770 -0.01651 -0.00282 0.02309 0.03705 0.06215 0.06591 0.07727 0.09051 0.09751 0.11140 0.11641 0.12263 0.12603 0.13706 0.14210 0.15190 0.15336 0.15387 0.15563 0.16052 0.17037 0.17282 0.18095 0.19137 0.19629 0.20193 0.20815 0.21443 0.23266 0.23671 0.24009 0.24209 0.25030 0.25831 0.26668 0.27908 0.28666 0.29091 0.29482 0.30245 0.31151 0.32037 0.32499 0.32970 0.33471 0.34018 0.35440 0.36831 0.37222 0.37511 0.37919 0.38472 0.39533 0.40463 0.40915 0.41830 0.42350 0.42954 0.43262 0.43404 0.44779 0.45969 0.46939 0.47569 0.48916 0.49277 0.50215 0.52058 0.52498 0.54335 0.55349 0.56224 0.57123 0.57809 0.58112 0.59414 0.60753 0.61416 0.65373 0.66031 0.67507 0.68645 0.69948 0.70510 0.72438 0.73841 0.74410 0.78352 0.79006 0.79651 0.80496 0.81633 0.83574 0.84889 0.85746 0.87479 0.87903 0.89506 0.92267 0.92870 0.96948 0.97599 0.98947 1.00330 1.02523 1.02680 1.04222 1.04655 1.05590 1.06994 1.07931 1.08503 1.10388 1.12027 1.12689 1.16568 1.19315 1.20485 1.21395 1.22373 1.22802 1.34454 1.35129 1.37997 1.42767 1.48693 1.54761 1.68078 1.78897 5.09709 5.11039 5.19549 7.40712 22.30752 22.37238 22.41856 22.53356 22.54605 22.56159 22.60493 22.63950 22.65450 22.66889 22.70455 22.73543 22.82908 31.44780 31.52905 31.54423 41.50324 41.57301 191.66765</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="228">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</array>
                     <array dataType="xsd:string"
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                            size="228">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">0.74101 1.22741 0.97688 1.00818 1.08532 0.78912 1.79649 1.80188 1.79945 0.21083 0.20995 0.21022 0.68037 0.74962 0.72058 0.48755 0.63901 0.56436 1.13230 0.85939 0.95395 0.88404 1.13849 1.23470 1.08809 0.33177 0.44055 0.29535 1.13241 0.85926 0.96934 0.83602 1.21016 1.07367 1.13682 0.39324 0.31262 0.28672 1.15925 0.83100 0.82076 0.82215 0.91970 0.96365 1.19589 0.10019 0.17809 0.48665 1.15924 0.83101 0.83432 0.73576 1.02280 1.06951 1.00516 0.21616 0.27865 0.20686 1.15966 0.83038 0.87939 0.72617 0.95309 1.00782 0.99878 0.07443 0.29503 0.04005 1.17441 0.81395 0.76636 0.33464 0.84364 0.92881 0.79587 -0.11505 -0.14899 0.18234 1.17437 0.81386 0.75669 0.38590 0.92401 0.90505 0.76703 -0.18043 -0.11209 0.19926 1.17433 0.81395 0.75292 0.37760 0.90048 0.91682 0.79316 -0.15365 -0.12628 0.20159 1.17428 0.81393 0.74790 0.52193 0.93603 0.90804 0.81269 0.19193 0.17768 0.27375 1.17429 0.81408 0.74546 0.54443 0.91220 0.93002 0.80848 0.09764 0.18670 0.26019 1.17438 0.81401 0.75433 0.52257 0.93207 0.92706 0.76651 0.19209 0.09182 0.25097 1.17415 0.81417 0.73503 0.38582 0.85297 0.89909 0.88961 0.06878 0.18518 0.08557 1.17416 0.81428 0.72407 0.72675 0.93955 0.88616 0.92467 0.25362 0.15931 0.22634 1.17416 0.81428 0.72372 0.72342 0.89277 0.93291 0.92339 0.17305 0.24020 0.22671 1.17448 0.81389 0.78986 0.17778 0.80491 0.80771 0.90786 0.11096 0.11749 0.14449 1.17442 0.81395 0.78318 0.27217 0.85956 0.85370 0.81224 0.07226 0.18340 0.06426 1.17437 0.81433 0.77492 0.48334 0.87270 0.82285 0.87591 0.08550 0.17697 0.16781 1.17419 0.81434 0.72843 0.81212 0.95110 0.91646 0.87001 0.22217 0.21450 0.14282 0.51959 0.22009 0.49456 0.20824 0.51967 0.24938 0.52035 0.24412 0.51453 0.25056 0.51122 0.26290 0.51080 0.26098 0.51203 0.26472 0.51465 0.25382 0.51173 0.26326 0.48264 0.17625 0.45466 0.15082 0.50481 0.24136 0.50298 0.20697 0.50256 0.20574</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6720 -1.5288 0.7151</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8166</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.5583 -112.7371 -125.7749</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6518 -3.1310 6.7203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7985 -0.3803 -13.4181 -4.6518 -3.1310 6.7203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.1513 66.2266 42.8134 -23.1076 -20.1030 6.0880 -21.0258 17.4719 30.0332 -4.9608</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6922.7559 -1317.4528 -772.3376 -38.0151 249.4251 158.2457 55.9794 116.7925 64.7780 -1326.3400 -1430.1464 -407.5849 -30.6287 75.8682 118.2745</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.280444"
                                 y3="-0.793509"
                                 z3="-0.428809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.562231"
                                 y3="-0.920753"
                                 z3="1.374639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.722914"
                                 y3="2.521685"
                                 z3="-1.875636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.308646"
                                 y3="1.386501"
                                 z3="-0.418208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.264486"
                                 y3="0.914253"
                                 z3="-1.123025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.658644"
                                 y3="-0.783612"
                                 z3="0.419174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.569146"
                                 y3="0.783054"
                                 z3="-0.21954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.035598"
                                 y3="-1.215303"
                                 z3="-0.13717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.148463"
                                 y3="-0.39595"
                                 z3="0.21313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.765012"
                                 y3="-0.622961"
                                 z3="-0.354131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.686515"
                                 y3="1.597879"
                                 z3="0.107768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.946378"
                                 y3="1.005604"
                                 z3="0.309324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.955933"
                                 y3="0.778088"
                                 z3="-0.382846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.199708"
                                 y3="-2.715209"
                                 z3="-0.302201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.520949"
                                 y3="-0.996553"
                                 z3="0.457412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.960504"
                                 y3="1.474626"
                                 z3="-1.188348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.3735"
                                 y3="-0.28059"
                                 z3="0.449014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.559822"
                                 y3="-0.195863"
                                 z3="-0.344754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.169669"
                                 y3="-2.190867"
                                 z3="0.823518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.954492"
                                 y3="-1.24754"
                                 z3="-0.7478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.283726"
                                 y3="2.328138"
                                 z3="-0.828209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.556367"
                                 y3="2.680436"
                                 z3="0.217884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.79867"
                                 y3="1.647104"
                                 z3="0.563822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.242486"
                                 y3="-3.200628"
                                 z3="-0.555644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.581843"
                                 y3="-3.184845"
                                 z3="0.624442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.926004"
                                 y3="-2.95666"
                                 z3="-1.102073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.506114"
                                 y3="-1.730595"
                                 z3="1.286361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.256882"
                                 y3="-0.215737"
                                 z3="0.714192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.898386"
                                 y3="-1.533795"
                                 z3="-0.43431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.983206"
                                 y3="1.381327"
                                 z3="-1.685381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.403853"
                                 y3="-0.693285"
                                 z3="1.247067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.176116"
                                 y3="-2.635833"
                                 z3="0.852536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.418667"
                                 y3="-2.91949"
                                 z3="0.490454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8843"
                                 y3="-1.781118"
                                 z3="1.801647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H15N3O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.22299999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N3O2S/c1-7-4-5-9(6-8(7)2)14-10-11(17)15-13(19-3)16-12(10)18/h4-6,14-15,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,12,11,10,9,8,7,13,16,17,18,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:34SOO1NNN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s7s8;s7;s9s11;s4;s8;s9;s3s5s13;s2s6s13;s1s5s6;s1;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;s5;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.052736 0.000000 5.073444 4.874613 0.000000 5.999207 3.048958 2.745901 0.000000 2.731753 4.111904 2.350895 3.672473 0.000000 2.755541 2.307958 4.131190 3.770333 2.372376 0.000000 7.031801 3.160242 4.074697 1.411552 4.919095 4.553747 0.000000 8.331837 3.913655 6.295298 3.779502 6.722944 5.737619 2.480060 0.000000 9.459092 4.880078 6.881033 4.280178 7.645506 6.821250 2.868820 1.425664 0.000000 7.047916 2.914342 4.936538 2.482549 5.315080 4.493612 1.425959 1.418566 2.460520 0.000000 8.335411 4.301490 4.922436 2.444502 6.115277 5.859966 1.421120 2.845320 2.474621 2.448397 0.000000 9.429522 5.017300 6.262062 3.729274 7.352314 6.843952 2.445497 2.441579 1.419312 2.801920 1.406652 0.000000 4.601458 2.475846 2.420085 1.403773 2.428131 2.445684 2.530360 4.468365 5.271472 3.060606 3.765659 4.956160 0.000000 8.696088 4.492667 7.357511 5.019535 7.458723 6.210615 3.860494 1.517856 2.558254 2.537430 4.362817 3.843947 5.429456 0.000000 10.839589 6.152408 8.384191 5.797737 9.128681 8.182454 4.386571 2.564829 1.517931 3.860729 3.858412 2.551438 6.767968 2.986461 0.000000 4.091862 3.776494 1.274813 2.397900 1.420793 2.858525 3.724956 5.770765 6.540847 4.356061 4.825961 6.111813 1.463954 6.705801 8.049061 0.000000 4.037062 1.387352 3.657709 2.522079 2.734006 1.380405 3.199604 4.545046 5.528202 3.257686 4.486514 5.474934 1.409664 5.235067 6.931529 2.471095 0.000000 1.823400 3.530910 3.619792 4.180229 1.387547 1.319529 5.223052 6.676968 7.731036 5.341943 6.514523 7.629834 2.780335 7.213887 9.151227 2.461706 2.327499 0.000000 1.879682 4.810968 6.432240 6.659684 4.130439 2.906735 7.439342 8.318717 9.509043 7.206594 8.751373 9.673890 5.293919 8.461008 10.763351 5.270881 4.266183 2.817182 0.000000 6.259579 2.629065 4.758947 2.732018 4.755409 3.825155 2.186360 2.169080 3.442389 1.096365 3.439231 3.891729 2.808217 2.719119 4.729488 4.012664 2.790502 4.652687 6.392516 0.000000 6.392510 4.015405 2.271820 1.027328 3.830900 4.460549 2.100017 4.539418 4.841616 3.335858 2.680061 4.056859 2.034148 5.849359 6.335211 2.427911 3.344123 4.623545 7.272491 3.638938 0.000000 8.596633 4.902274 4.766579 2.670417 6.228946 6.263903 2.183117 3.941130 3.463949 3.444688 1.095899 2.178429 4.039314 5.458696 4.729309 4.881966 4.925946 6.782139 9.153580 4.350580 2.526524 0.000000 10.417795 5.999214 7.017614 4.603544 8.270249 7.844797 3.433666 3.434121 2.172516 3.898579 2.161391 1.096674 5.896341 4.726146 2.742614 6.984718 6.467214 8.607347 10.684814 4.987687 4.773498 2.493065 0.000000 7.899670 4.097592 7.086017 4.979998 6.897891 5.550974 4.054143 2.178454 3.477065 2.629250 4.864457 4.619936 5.107830 1.102787 4.078302 6.318500 4.755135 6.537573 7.606691 2.347425 5.871822 5.940015 5.593549 0.000000 9.239478 4.781449 8.182623 5.718229 8.168749 6.689674 4.528518 2.181177 2.875443 3.289639 4.893160 4.218062 6.108263 1.106911 2.928592 7.464214 5.746381 7.802354 8.810028 3.541069 6.586407 5.968116 4.983179 1.785141 0.000000 9.481097 5.515730 7.907018 5.693505 8.166245 7.098868 4.507672 2.180868 2.887296 3.267331 4.872768 4.206185 6.188614 1.107068 2.969488 7.368495 6.136119 8.014557 9.328752 3.446228 6.424195 5.949373 4.973067 1.786712 1.775210 0.000000 10.962197 6.122781 8.963200 6.295675 9.472264 8.265111 4.907737 2.897484 2.185479 4.232482 4.518623 3.297600 7.130063 2.968586 1.107337 8.493998 7.080448 9.338475 10.695720 5.008834 6.943923 5.412933 3.525817 4.025574 2.501159 3.115220 0.000000 11.608194 6.887201 8.824842 6.263467 9.762617 8.938464 4.883063 3.478595 2.174620 4.635088 4.050244 2.644622 7.363144 4.077589 1.103271 8.602466 7.635264 9.873674 11.596515 5.596194 6.672998 4.725247 2.370479 5.161147 3.997436 4.030443 1.784888 0.000000 11.203316 6.737038 8.752631 6.306630 9.509232 8.632148 4.914899 2.895736 2.185429 4.233299 4.518556 3.288141 7.233889 2.948907 1.107364 8.448747 7.431763 9.552789 11.158661 4.962087 6.825987 5.417951 3.510521 4.019783 3.035340 2.522051 1.775758 1.784616 0.000000 2.826962 5.134819 2.538805 4.475013 1.025164 3.297056 5.773667 7.642189 8.537394 6.231486 6.909953 8.185250 3.350354 8.383857 10.028700 2.084962 3.758747 2.112833 4.523587 5.671936 4.453976 6.933694 9.069228 7.812161 9.133191 9.039579 10.419333 10.638044 10.378293 0.000000 5.927043 1.000667 4.960892 2.666031 4.653841 3.173714 2.385041 3.019055 3.896093 2.102745 3.428991 4.039192 2.582746 3.782224 5.186539 4.027564 1.991529 4.300238 5.786735 2.142405 3.667452 4.132133 5.025799 3.594038 4.085970 4.800716 5.206786 5.896605 5.807183 5.670058 0.000000 2.416243 5.893199 7.339886 7.736026 4.998354 3.998892 8.533887 9.372999 10.584085 8.280653 9.850138 10.771260 6.358564 9.447000 11.817982 6.231570 5.364245 3.772527 1.100805 7.438683 8.318382 10.243132 11.784432 8.554229 9.776053 10.294478 11.725279 12.667101 12.192787 5.233302 6.872055 0.000000 2.471335 4.432700 6.517043 6.458693 4.316600 2.768526 7.075792 7.672303 8.935373 6.650207 8.428326 9.241924 5.140551 7.662224 10.123969 5.307466 4.029709 2.975455 1.098102 5.761903 7.168610 8.948998 10.286810 6.748653 8.006031 8.495356 10.027373 11.014885 10.450690 4.839516 5.365180 1.816643 0.000000 2.471282 4.427510 6.483123 6.475203 4.294477 2.803532 7.232368 8.173368 9.275391 7.085341 8.461919 9.379431 5.172389 8.405349 10.521013 5.299860 4.050545 2.978979 1.098210 6.393424 7.107082 8.819143 10.346247 7.639562 8.662092 9.350666 10.403306 11.303049 11.014853 4.792952 5.427292 1.816628 1.797757 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7496523 0.1571865 0.1365174</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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 9412 LenP2D= 29994.</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= 228 RedAO= T EigKep= 5.27D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34.</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">-1215.60208619612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.38946180298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.212624393140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.85629674017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.466834937187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.89971657777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043419837608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.00930685871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109590280937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02269474333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013387884617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02491094254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002216199208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02529678531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000385842771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02532568953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028904227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02532814970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002460169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544215691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114007210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544226779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544237259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544263704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544266317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544266440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544266455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544266459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.02544266454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-1216.02544266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.211819606679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.860062063814e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.928903665798e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.64389210e-01 -6.01456617e-01 2.81342927e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017636217 0.004735435 -0.035621441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025911371 0.005361892 0.025142489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039598983 0.053018574 -0.049730657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004893683 -0.000852742 -0.013108636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152125 -0.009215200 0.019747384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008681841 0.006407798 -0.002631597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004193484 0.011566884 0.008900428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002512626 -0.001384173 -0.000949071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004883858 0.001329461 0.000079217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003628024 0.002753795 0.000775557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002445445 0.001703797 0.000539671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003218872 0.004487542 -0.000899989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035667 -0.000083740 0.010522273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000500160 -0.008802418 -0.001275375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007583460 -0.003963788 -0.001281297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040754748 -0.043414334 0.031338232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025120335 -0.006321348 -0.020963526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013705684 0.004432422 0.009844839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001290870 -0.015404688 0.031576473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003844004 -0.003139129 0.000417957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003449274 -0.000363972 0.003321943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002077190 0.006560702 0.001379478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003890819 0.001646577 -0.000488924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004087669 0.000059652 0.000502390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003916954 -0.003008642 0.002359671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003218724 -0.002386356 -0.003661581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093298 -0.005184799 0.002599003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001542913 0.004056856 0.000288473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001418458 -0.004375813 -0.003892094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002443244 0.001407327 0.001035958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014199058 -0.005067525 -0.007129166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001590775 0.000915421 -0.004328161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000955026 0.000587695 -0.002410244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073397 0.001936835 -0.001999677</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053018574</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013634844</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">-1216.04630448556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632925149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024765926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632633122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002920266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04633000646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003675244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04633009732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04633010761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04633011375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04633011392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04633011402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04633011398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1216.04633011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.211123928651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.822878102940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.910537011738e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 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="228">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-88.114050 -18.798041 -18.744328 -14.070393 -14.035347 -14.014305 -10.018443 -10.017152 -10.011545 -9.961397 -9.959220 -9.931376 -9.923250 -9.914004 -9.910425 -9.909180 -9.908822 -9.897472 -9.896043 -7.715397 -5.738936 -5.733269 -5.724624 -0.989423 -0.964865 -0.918890 -0.876962 -0.840214 -0.785207 -0.752806 -0.721116 -0.699710 -0.686523 -0.643174 -0.637333 -0.617392 -0.608171 -0.575277 -0.557053 -0.548097 -0.532657 -0.500633 -0.498895 -0.467070 -0.454006 -0.428099 -0.423584 -0.420896 -0.409893 -0.392044 -0.389651 -0.386390 -0.375902 -0.371381 -0.363085 -0.358822 -0.357989 -0.353032 -0.346406 -0.342455 -0.334198 -0.319305 -0.315236 -0.310929 -0.303852 -0.279353 -0.250753 -0.244035 -0.231305 -0.228850 -0.224041 -0.216127 -0.167007 -0.068790 -0.047442 -0.043647 -0.027024 -0.022183 0.009676 0.059626 0.065292 0.068238 0.080314 0.080903 0.089467 0.102030 0.111290 0.114891 0.122003 0.135887 0.140846 0.143140 0.144632 0.154238 0.157767 0.158699 0.166080 0.171866 0.175566 0.183959 0.188516 0.197827 0.205765 0.206486 0.222064 0.234167 0.237104 0.243065 0.253315 0.256431 0.259936 0.274325 0.275558 0.279170 0.283926 0.297697 0.301803 0.316527 0.324125 0.329159 0.332807 0.337180 0.339228 0.354001 0.357776 0.363532 0.374575 0.381834 0.386007 0.387243 0.398254 0.402237 0.409993 0.415115 0.425903 0.429919 0.436865 0.451421 0.460560 0.475166 0.480613 0.481427 0.505397 0.513712 0.521210 0.524400 0.538058 0.547767 0.550768 0.565970 0.579336 0.598096 0.612481 0.622210 0.629789 0.635226 0.663350 0.676129 0.695429 0.704597 0.714065 0.739170 0.752733 0.776138 0.799967 0.804483 0.817942 0.827956 0.840117 0.848970 0.860101 0.886195 0.901260 0.911707 0.923963 0.934493 0.956090 0.969336 0.990843 0.998153 1.008025 1.027104 1.034986 1.057156 1.068896 1.077505 1.080487 1.085698 1.093904 1.105934 1.139439 1.148011 1.168388 1.195527 1.201907 1.206735 1.213269 1.323051 1.350616 1.365374 1.411473 1.457920 1.523135 1.685634 1.766541 5.100029 5.112174 5.177221 7.399669 22.306000 22.352657 22.418563 22.525105 22.538859 22.541248 22.580552 22.619461 22.640643 22.650202 22.676990 22.706848 22.796420 31.439543 31.524302 31.540185 41.516046 41.568023 191.652805</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">121.096094 29.115723 29.117949 22.043912 22.045309 22.044693 15.957292 15.956265 15.957286 15.954856 15.956631 15.956206 15.955575 15.955436 15.954812 15.953340 15.954602 15.955776 15.956050 18.392269 17.451878 17.460703 17.472926 2.430222 2.315415 2.200455 1.963071 2.201619 1.530809 1.903444 1.711132 1.559758 1.695167 1.621192 1.498928 1.871203 1.585551 1.954970 1.466264 1.545356 1.583043 1.708215 1.652529 1.576940 1.506890 1.266236 1.319924 1.381657 1.491667 0.990311 1.002493 1.252659 1.665498 1.315429 1.939549 1.566899 1.069513 1.373795 1.152265 1.292760 1.713221 1.801781 1.757183 1.708931 1.398412 1.562140 1.992048 1.978839 1.915972 1.240361 2.289898 1.604977 1.769794 1.932833 1.481442 2.035365 1.694278 1.888298 2.585746 1.726992 1.713812 1.878550 1.211995 1.756706 1.374005 1.673161 1.171013 1.168452 1.331970 1.138723 1.029408 1.271935 1.519430 1.768532 0.932878 1.721774 1.431109 1.908862 1.455620 1.565745 1.233173 1.510398 1.297150 1.393215 1.741553 1.287032 1.302313 1.329944 1.449301 1.452906 1.343484 1.705127 1.638199 1.741969 1.530749 1.618827 1.514810 2.004227 1.648129 2.013287 1.587168 1.872397 2.433144 1.744670 1.636085 1.864816 2.119620 2.067113 2.024712 1.621587 2.158445 1.896715 1.638191 1.919025 2.374801 2.255225 1.930520 2.423293 1.841950 2.165525 2.248028 1.841085 1.742356 2.764193 1.903258 2.961665 2.334921 2.177417 2.565076 3.214555 2.578328 2.700804 2.686339 2.291166 3.005905 2.292137 2.322990 2.274943 2.272308 2.433568 2.500300 2.297740 2.337161 2.517216 2.691889 2.710003 2.747066 2.697509 2.540219 2.776058 3.179364 2.741361 2.624059 2.858269 2.844324 2.836417 2.904824 2.933318 2.735482 2.657327 2.884077 2.722623 2.918321 2.767689 2.789351 2.845458 2.719568 2.766298 2.763133 2.802749 2.714532 2.595238 2.864586 2.867929 2.653426 2.626364 2.562117 3.345822 2.973023 2.821518 4.033205 2.965876 4.071194 5.092420 5.211120 13.840101 13.882282 13.886448 29.764546 57.408829 57.405785 57.403064 57.398710 57.407701 57.398339 57.406334 57.394610 57.401819 57.389372 57.388479 57.396702 57.384895 80.075033 80.070832 80.070436 105.845495 105.842192 495.226316</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.211123928651D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4599.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T04:28:47.000+01:00</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.301762 -0.358626 -0.210256 -0.477328 -0.359485 0.035199 0.424000 0.366363 0.349100 -0.558168 -0.473482 -0.425803 -0.090366 -0.828895 -0.824612 0.150577 0.110853 -0.248718 -0.846138 0.260325 0.297200 0.230945 0.235533 0.234907 0.225882 0.228217 0.223255 0.231528 0.225008 0.341117 0.394515 0.253829 0.290057 0.291705</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="68">-14.01430 -10.01844 -10.01715 -10.01155 -9.96140 -9.95922 -9.93138 -9.92325 -9.91400 -9.91042 -9.90918 -9.90882 -9.89747 -9.89604 -7.71540 -5.73894 -5.73327 -5.72462 -0.98942 -0.96487 -0.91889 -0.87696 -0.84021 -0.78521 -0.75281 -0.72112 -0.69971 -0.68652 -0.64317 -0.63733 -0.61739 -0.60817 -0.57528 -0.55705 -0.54810 -0.53266 -0.50063 -0.49890 -0.46707 -0.45401 -0.42810 -0.42358 -0.42090 -0.40989 -0.39204 -0.38965 -0.38639 -0.37590 -0.37138 -0.36309 -0.35882 -0.35799 -0.35303 -0.34641 -0.34246 -0.33420 -0.31930 -0.31524 -0.31093 -0.30385 -0.27935 -0.25075 -0.24404 -0.23131 -0.22885 -0.22404 -0.21613 -0.16701</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.06879 -0.04744 -0.04365 -0.02702 -0.02218 0.00968 0.05963 0.06529 0.06824 0.08031 0.08090 0.08947 0.10203 0.11129 0.11489 0.12200 0.13589 0.14085 0.14314 0.14463 0.15424 0.15777 0.15870 0.16608 0.17187 0.17557 0.18396 0.18852 0.19783 0.20576 0.20649 0.22206 0.23417 0.23710 0.24307 0.25331 0.25643 0.25994 0.27432 0.27556 0.27917 0.28393 0.29770 0.30180 0.31653 0.32412 0.32916 0.33281 0.33718 0.33923 0.35400 0.35778 0.36353 0.37457 0.38183 0.38601 0.38724 0.39825 0.40224 0.40999 0.41511 0.42590 0.42992 0.43687 0.45142 0.46056 0.47517 0.48061 0.48143 0.50540 0.51371 0.52121 0.52440 0.53806 0.54777 0.55077 0.56597 0.57934 0.59810 0.61248 0.62221 0.62979 0.63523 0.66335 0.67613 0.69543 0.70460 0.71407 0.73917 0.75273 0.77614 0.79997 0.80448 0.81794 0.82796 0.84012 0.84897 0.86010 0.88620 0.90126 0.91171 0.92396 0.93449 0.95609 0.96934 0.99084 0.99815 1.00803 1.02710 1.03499 1.05716 1.06890 1.07751 1.08049 1.08570 1.09390 1.10593 1.13944 1.14801 1.16839 1.19553 1.20191 1.20673 1.21327 1.32305 1.35062 1.36537 1.41147 1.45792 1.52313 1.68563 1.76654 5.10003 5.11217 5.17722 7.39967 22.30600 22.35266 22.41856 22.52510 22.53886 22.54125 22.58055 22.61946 22.64064 22.65020 22.67699 22.70685 22.79642 31.43954 31.52430 31.54018 41.51605 41.56802 191.65281</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="228">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">0.74105 1.22734 0.97785 1.00774 1.08723 0.82309 1.79323 1.79884 1.80329 0.21176 0.21068 0.21017 0.63237 0.70665 0.76127 0.46502 0.58692 0.72426 1.13231 0.85939 0.95171 0.89212 1.03884 1.24291 1.17302 0.21220 0.45906 0.41482 1.13252 0.85920 0.97007 0.86931 1.27337 1.03179 1.07073 0.45123 0.27986 0.35013 1.15903 0.83122 0.81042 0.76178 0.94215 1.01336 1.18272 0.10299 0.22400 0.44034 1.15918 0.83108 0.83295 0.72218 0.99935 1.03726 1.08101 0.16634 0.18108 0.31978 1.15959 0.83047 0.87567 0.70520 0.92075 1.06200 0.99863 -0.13750 0.28973 0.22433 1.17438 0.81408 0.76160 0.32423 0.84118 0.92331 0.80972 -0.04721 -0.17514 0.16218 1.17442 0.81389 0.75580 0.42026 0.90606 0.89877 0.76277 -0.15400 -0.11474 0.17301 1.17437 0.81396 0.75080 0.42017 0.88794 0.90641 0.79096 -0.11825 -0.12457 0.18822 1.17430 0.81398 0.73983 0.57172 0.92155 0.90173 0.82160 0.24994 0.19604 0.28431 1.17433 0.81409 0.74534 0.56672 0.90478 0.92776 0.79811 0.11502 0.18489 0.24214 1.17441 0.81402 0.75442 0.54435 0.92133 0.92069 0.76414 0.16937 0.07797 0.25005 1.17419 0.81424 0.74631 0.32488 0.84038 0.89125 0.89951 0.01041 0.11492 0.12708 1.17419 0.81430 0.72274 0.73884 0.93758 0.87354 0.92210 0.24953 0.16047 0.22608 1.17419 0.81430 0.72239 0.73312 0.88130 0.92900 0.91988 0.16935 0.23860 0.22693 1.17446 0.81401 0.78226 0.22229 0.84528 0.84435 0.82317 0.15148 0.09530 0.15722 1.17434 0.81417 0.77292 0.25470 0.84198 0.87510 0.82226 0.04086 0.18513 0.14287 1.17435 0.81441 0.76280 0.50458 0.89764 0.82736 0.83579 0.04062 0.18103 0.20026 1.17430 0.81430 0.73101 0.81455 0.96292 0.84729 0.87785 0.20203 0.18414 0.19350 0.51409 0.16958 0.48153 0.18115 0.51414 0.24326 0.51668 0.25161 0.51178 0.25206 0.50769 0.26428 0.50742 0.26296 0.50813 0.26583 0.51176 0.25927 0.50809 0.26592 0.48366 0.17089 0.46527 0.14724 0.50542 0.25112 0.50426 0.20527 0.50431 0.20490</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.231219 -0.376369 -0.288201 -0.468002 -0.330213 0.071125 0.411654 0.363762 0.309993 -0.674998 -0.473186 -0.390762 0.056836 -0.819368 -0.809055 0.090182 0.075678 -0.238836 -0.801887 0.316323 0.337316 0.242604 0.231704 0.236166 0.228035 0.229624 0.226038 0.228970 0.225989 0.345447 0.387487 0.243461 0.290474 0.290793</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">-4.28133831e-01 -7.97758224e-01 2.52267345e-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">-1.0882 -2.0277 0.6412</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3889</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.9174 -117.5820 -127.3680</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2392 -0.6360 5.5304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.3718 -4.2929 -14.0789 -4.2392 -0.6360 5.5304</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-85.2363 27.4911 54.9502 -48.4268 -22.1463 34.6578 -31.6195 5.2101 33.7514 -7.4908</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7740.3335 -1515.1409 -562.7182 -125.2533 214.2625 -60.4597 234.3639 201.3399 209.3639 -1473.1213 -1491.2197 -387.4018 -10.7948 105.7056 21.9430</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">-1216.0463301</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.569E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.723E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.6589473,-3.1916459,-10.4673014,-3.1517102,-0.4728138,4.1116926</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H15N3O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4281338 -0.7977582 0.2522673</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="5.28044385"
                        y3="-0.79350897"
                        z3="-0.42880872">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031960 0.000097447 -0.000085834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000286205 0.000088952 0.000128681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020776 0.000027078 0.000043927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000189098 0.000039754 -0.000073257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027865 -0.000068470 0.000023257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006201 -0.000005158 -0.000066710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000074887 0.000018152 0.000020004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000041884 -0.000011495 0.000003451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030915 -0.000039202 0.000012529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017973 0.000011173 -0.000048143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000042012 -0.000033296 0.000001530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001989 0.000040896 -0.000029004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000232305 -0.000119142 0.000107853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001943 -0.000002517 -0.000002570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008558 -0.000006969 0.000017129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019636 0.000030281 -0.000181118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000143656 -0.000097944 0.000120712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000068586 -0.000002982 0.000045765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015828 -0.000124268 0.000108868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001587 0.000012238 0.000022118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000037041 0.000062095 0.000050336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002847 0.000019677 0.000005386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000021612 0.000001584 0.000006925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000026119 -0.000005382 -0.000005001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008982 -0.000022517 0.000016083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018950 -0.000005701 -0.000003913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000587 -0.000031055 0.000003930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009417 0.000014133 0.000013808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000015324 -0.000013908 -0.000018278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009069 0.000046407 0.000005192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000126499 0.000012640 -0.000180568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000020005 0.000021360 -0.000023645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003189 0.000024168 -0.000018958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008337 0.000021969 -0.000020488</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="0.56223104"
                        y3="-0.92075292"
                        z3="1.37463863"/>
                  <atom elementType="O"
                        id="a3"
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                        y3="2.5216848"
                        z3="-1.87563635"/>
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                        x3="-0.30864573"
                        y3="1.38650141"
                        z3="-0.41820772"/>
                  <atom elementType="N"
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                        x3="3.26448591"
                        y3="0.91425267"
                        z3="-1.12302548"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.65864428"
                        y3="-0.78361224"
                        z3="0.41917403"/>
                  <atom elementType="C"
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                        x3="-1.56914624"
                        y3="0.78305421"
                        z3="-0.21953966"/>
                  <atom elementType="C"
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                        x3="-3.0355978"
                        y3="-1.21530325"
                        z3="-0.13717022"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.14846327"
                        y3="-0.39595018"
                        z3="0.21312975"/>
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                        x3="-1.76501224"
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                        x3="-2.68651473"
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                        x3="-3.19970834"
                        y3="-2.71520931"
                        z3="-0.30220115"/>
                  <atom elementType="C"
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                        x3="-5.52094865"
                        y3="-0.99655278"
                        z3="0.45741192"/>
                  <atom elementType="C"
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                        x3="1.96050441"
                        y3="1.47462573"
                        z3="-1.18834764"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.37349951"
                        y3="-0.28059004"
                        z3="0.44901438"/>
                  <atom elementType="C"
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                        x3="3.55982158"
                        y3="-0.19586282"
                        z3="-0.34475439"/>
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                        z3="-0.82820898"/>
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                        z3="-1.10207335"/>
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                        x3="-5.50611374"
                        y3="-1.73059507"
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                        id="a28"
                        x3="-6.25688227"
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                        x3="3.98320604"
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                        z3="-1.68538057"/>
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                        z3="1.2470675"/>
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                        z3="0.49045427"/>
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                        id="a34"
                        x3="4.88429987"
                        y3="-1.7811182"
                        z3="1.8016467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
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                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
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                  <bond atomRefs2="a14 a25" order="S"/>
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                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.22299999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15N3O2S/c1-7-4-5-9(6-8(7)2)14-10-11(17)15-13(19-3)16-12(10)18/h4-6,14-15,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,12,11,10,9,8,7,13,16,17,18,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:34SOO1NNN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s7s8;s7;s9s11;s4;s8;s9;s3s5s13;s2s6s13;s1s5s6;s1;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;s5;s2;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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000247423</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H15N3O2S)]</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="5.28044"
                        y3="-0.79351"
                        z3="-0.42881"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.56223"
                        y3="-0.92075"
                        z3="1.37464"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.72291"
                        y3="2.52169"
                        z3="-1.87564"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.30865"
                        y3="1.3865"
                        z3="-0.41821"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.26449"
                        y3="0.91425"
                        z3="-1.12303"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.65864"
                        y3="-0.78361"
                        z3="0.41917"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.56915"
                        y3="0.78305"
                        z3="-0.21954"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0356"
                        y3="-1.2153"
                        z3="-0.13717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.14846"
                        y3="-0.39595"
                        z3="0.21313"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.76501"
                        y3="-0.62296"
                        z3="-0.35413"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.68651"
                        y3="1.59788"
                        z3="0.10777"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.94638"
                        y3="1.0056"
                        z3="0.30932"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.95593"
                        y3="0.77809"
                        z3="-0.38285"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.19971"
                        y3="-2.71521"
                        z3="-0.3022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.52095"
                        y3="-0.99655"
                        z3="0.45741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9605"
                        y3="1.47463"
                        z3="-1.18835"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.3735"
                        y3="-0.28059"
                        z3="0.44901"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.55982"
                        y3="-0.19586"
                        z3="-0.34475"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.16967"
                        y3="-2.19087"
                        z3="0.82352"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.95449"
                        y3="-1.24754"
                        z3="-0.7478"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.28373"
                        y3="2.32814"
                        z3="-0.82821"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.55637"
                        y3="2.68044"
                        z3="0.21788"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.79867"
                        y3="1.6471"
                        z3="0.56382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.24249"
                        y3="-3.20063"
                        z3="-0.55564"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.58184"
                        y3="-3.18485"
                        z3="0.62444"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9260"
                        y3="-2.95666"
                        z3="-1.10207"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.50611"
                        y3="-1.7306"
                        z3="1.28636"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.25688"
                        y3="-0.21574"
                        z3="0.71419"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.89839"
                        y3="-1.5338"
                        z3="-0.43431"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.98321"
                        y3="1.38133"
                        z3="-1.68538"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.40385"
                        y3="-0.69329"
                        z3="1.24707"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.17612"
                        y3="-2.63583"
                        z3="0.85254"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.41867"
                        y3="-2.91949"
                        z3="0.49045"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8843"
                        y3="-1.78112"
                        z3="1.80165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C13H15N3O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.22299999999984</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/C13H15N3O2S/c1-7-4-5-9(6-8(7)2)14-10-11(17)15-13(19-3)16-12(10)18/h4-6,14-15,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,12,11,10,9,8,7,13,16,17,18,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:34SOO1NNN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s7s8;s7;s9s11;s4;s8;s9;s3s5s13;s2s6s13;s1s5s6;s1;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;s5;s2;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-25581.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=000247423-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000247423</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000288 0.000076 0.067762 0.017468</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">-7.394522e-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">1485.1708477959</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.280444"
                                 y3="-0.793509"
                                 z3="-0.428809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.562231"
                                 y3="-0.920753"
                                 z3="1.374639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.722914"
                                 y3="2.521685"
                                 z3="-1.875636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.308646"
                                 y3="1.386501"
                                 z3="-0.418208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.264486"
                                 y3="0.914253"
                                 z3="-1.123025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.658644"
                                 y3="-0.783612"
                                 z3="0.419174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.569146"
                                 y3="0.783054"
                                 z3="-0.21954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.035598"
                                 y3="-1.215303"
                                 z3="-0.13717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.148463"
                                 y3="-0.39595"
                                 z3="0.21313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.765012"
                                 y3="-0.622961"
                                 z3="-0.354131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.686515"
                                 y3="1.597879"
                                 z3="0.107768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.946378"
                                 y3="1.005604"
                                 z3="0.309324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.955933"
                                 y3="0.778088"
                                 z3="-0.382846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.199708"
                                 y3="-2.715209"
                                 z3="-0.302201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.520949"
                                 y3="-0.996553"
                                 z3="0.457412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.960504"
                                 y3="1.474626"
                                 z3="-1.188348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.3735"
                                 y3="-0.28059"
                                 z3="0.449014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.559822"
                                 y3="-0.195863"
                                 z3="-0.344754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.169669"
                                 y3="-2.190867"
                                 z3="0.823518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.954492"
                                 y3="-1.24754"
                                 z3="-0.7478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.283726"
                                 y3="2.328138"
                                 z3="-0.828209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.556367"
                                 y3="2.680436"
                                 z3="0.217884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.79867"
                                 y3="1.647104"
                                 z3="0.563822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.242486"
                                 y3="-3.200628"
                                 z3="-0.555644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.581843"
                                 y3="-3.184845"
                                 z3="0.624442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.926004"
                                 y3="-2.95666"
                                 z3="-1.102073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.506114"
                                 y3="-1.730595"
                                 z3="1.286361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.256882"
                                 y3="-0.215737"
                                 z3="0.714192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.898386"
                                 y3="-1.533795"
                                 z3="-0.43431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.983206"
                                 y3="1.381327"
                                 z3="-1.685381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.403853"
                                 y3="-0.693285"
                                 z3="1.247067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.176116"
                                 y3="-2.635833"
                                 z3="0.852536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.418667"
                                 y3="-2.91949"
                                 z3="0.490454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8843"
                                 y3="-1.781118"
                                 z3="1.801647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H15N3O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.22299999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N3O2S/c1-7-4-5-9(6-8(7)2)14-10-11(17)15-13(19-3)16-12(10)18/h4-6,14-15,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,12,11,10,9,8,7,13,16,17,18,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:34SOO1NNN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s7s8;s7;s9s11;s4;s8;s9;s3s5s13;s2s6s13;s1s5s6;s1;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;s5;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.052737 0.000000 5.073445 4.874613 0.000000 5.999207 3.048959 2.745902 0.000000 2.731753 4.111904 2.350895 3.672473 0.000000 2.755541 2.307958 4.131190 3.770333 2.372376 0.000000 7.031801 3.160243 4.074696 1.411551 4.919095 4.553746 0.000000 8.331838 3.913656 6.295298 3.779502 6.722944 5.737619 2.480060 0.000000 9.459092 4.880078 6.881032 4.280177 7.645506 6.821249 2.868820 1.425664 0.000000 7.047916 2.914341 4.936538 2.482548 5.315080 4.493611 1.425958 1.418566 2.460520 0.000000 8.335412 4.301490 4.922436 2.444502 6.115277 5.859966 1.421121 2.845320 2.474621 2.448397 0.000000 9.429522 5.017300 6.262062 3.729273 7.352314 6.843952 2.445497 2.441578 1.419312 2.801920 1.406652 0.000000 4.601459 2.475846 2.420085 1.403772 2.428132 2.445683 2.530359 4.468365 5.271471 3.060605 3.765659 4.956159 0.000000 8.696088 4.492666 7.357511 5.019534 7.458723 6.210615 3.860493 1.517856 2.558254 2.537430 4.362817 3.843947 5.429455 0.000000 10.839590 6.152408 8.384191 5.797737 9.128682 8.182454 4.386572 2.564829 1.517931 3.860730 3.858412 2.551438 6.767968 2.986461 0.000000 4.091862 3.776494 1.274812 2.397900 1.420793 2.858525 3.724955 5.770765 6.540847 4.356060 4.825960 6.111813 1.463954 6.705801 8.049061 0.000000 4.037062 1.387353 3.657709 2.522079 2.734005 1.380405 3.199604 4.545046 5.528203 3.257686 4.486515 5.474935 1.409664 5.235067 6.931529 2.471095 0.000000 1.823400 3.530911 3.619793 4.180229 1.387547 1.319529 5.223052 6.676969 7.731037 5.341943 6.514523 7.629835 2.780336 7.213887 9.151228 2.461707 2.327499 0.000000 1.879682 4.810968 6.432239 6.659683 4.130438 2.906735 7.439342 8.318717 9.509042 7.206593 8.751373 9.673889 5.293919 8.461008 10.763351 5.270881 4.266182 2.817181 0.000000 6.259579 2.629066 4.758947 2.732018 4.755409 3.825155 2.186360 2.169081 3.442389 1.096365 3.439231 3.891729 2.808217 2.719119 4.729488 4.012664 2.790502 4.652688 6.392515 0.000000 6.392510 4.015405 2.271820 1.027328 3.830900 4.460549 2.100016 4.539417 4.841615 3.335857 2.680061 4.056858 2.034148 5.849358 6.335211 2.427911 3.344123 4.623545 7.272491 3.638937 0.000000 8.596634 4.902275 4.766579 2.670418 6.228946 6.263903 2.183118 3.941130 3.463949 3.444688 1.095899 2.178429 4.039314 5.458696 4.729309 4.881966 4.925947 6.782140 9.153580 4.350580 2.526524 0.000000 10.417795 5.999214 7.017614 4.603543 8.270248 7.844797 3.433666 3.434121 2.172516 3.898578 2.161390 1.096674 5.896340 4.726145 2.742614 6.984718 6.467215 8.607347 10.684814 4.987687 4.773497 2.493065 0.000000 7.899670 4.097592 7.086017 4.979998 6.897892 5.550974 4.054143 2.178454 3.477065 2.629250 4.864457 4.619936 5.107830 1.102787 4.078302 6.318500 4.755136 6.537573 7.606691 2.347425 5.871821 5.940015 5.593549 0.000000 9.239478 4.781449 8.182623 5.718229 8.168749 6.689674 4.528518 2.181177 2.875443 3.289640 4.893160 4.218062 6.108263 1.106911 2.928592 7.464214 5.746381 7.802354 8.810028 3.541069 6.586407 5.968116 4.983179 1.785141 0.000000 9.481097 5.515730 7.907018 5.693505 8.166245 7.098867 4.507672 2.180868 2.887297 3.267331 4.872769 4.206185 6.188614 1.107068 2.969489 7.368495 6.136120 8.014557 9.328752 3.446228 6.424195 5.949373 4.973067 1.786711 1.775210 0.000000 10.962197 6.122781 8.963200 6.295674 9.472264 8.265111 4.907737 2.897484 2.185479 4.232483 4.518624 3.297600 7.130063 2.968586 1.107337 8.493999 7.080449 9.338476 10.695720 5.008834 6.943922 5.412933 3.525818 4.025574 2.501159 3.115221 0.000000 11.608194 6.887201 8.824842 6.263466 9.762617 8.938463 4.883063 3.478595 2.174620 4.635088 4.050244 2.644621 7.363143 4.077588 1.103271 8.602466 7.635264 9.873674 11.596515 5.596193 6.672997 4.725246 2.370479 5.161146 3.997436 4.030443 1.784888 0.000000 11.203316 6.737039 8.752631 6.306630 9.509232 8.632148 4.914899 2.895736 2.185429 4.233300 4.518556 3.288141 7.233888 2.948907 1.107364 8.448747 7.431764 9.552789 11.158661 4.962087 6.825986 5.417951 3.510522 4.019783 3.035341 2.522051 1.775758 1.784616 0.000000 2.826961 5.134819 2.538805 4.475014 1.025164 3.297056 5.773667 7.642189 8.537394 6.231485 6.909953 8.185250 3.350355 8.383856 10.028701 2.084963 3.758747 2.112833 4.523587 5.671936 4.453976 6.933694 9.069228 7.812161 9.133191 9.039579 10.419333 10.638043 10.378293 0.000000 5.927043 1.000667 4.960891 2.666030 4.653840 3.173713 2.385041 3.019056 3.896093 2.102744 3.428991 4.039192 2.582745 3.782223 5.186540 4.027564 1.991529 4.300237 5.786734 2.142404 3.667451 4.132134 5.025800 3.594038 4.085970 4.800716 5.206786 5.896605 5.807183 5.670058 0.000000 2.416243 5.893199 7.339886 7.736026 4.998354 3.998892 8.533886 9.372998 10.584085 8.280653 9.850138 10.771259 6.358564 9.446999 11.817982 6.231570 5.364245 3.772526 1.100805 7.438683 8.318381 10.243132 11.784432 8.554228 9.776053 10.294477 11.725279 12.667101 12.192787 5.233302 6.872055 0.000000 2.471336 4.432700 6.517043 6.458693 4.316600 2.768526 7.075792 7.672303 8.935372 6.650207 8.428326 9.241923 5.140551 7.662224 10.123969 5.307466 4.029709 2.975455 1.098102 5.761903 7.168610 8.948998 10.286810 6.748653 8.006031 8.495355 10.027373 11.014885 10.450690 4.839516 5.365180 1.816643 0.000000 2.471282 4.427510 6.483123 6.475203 4.294477 2.803532 7.232368 8.173368 9.275391 7.085341 8.461920 9.379431 5.172389 8.405349 10.521013 5.299861 4.050545 2.978978 1.098210 6.393425 7.107082 8.819144 10.346247 7.639562 8.662092 9.350666 10.403306 11.303049 11.014853 4.792952 5.427292 1.816628 1.797757 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H15N3O2S</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="-4.961866"
                                 y3="-0.575402"
                                 z3="0.272406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.165536"
                                 y3="-1.238842"
                                 z3="-1.171624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.465165"
                                 y3="3.077521"
                                 z3="0.683593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.628309"
                                 y3="1.54603"
                                 z3="-0.21745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.975072"
                                 y3="1.291566"
                                 z3="0.444328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.303559"
                                 y3="-0.816544"
                                 z3="-0.411891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.894823"
                                 y3="0.926891"
                                 z3="-0.146122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.357435"
                                 y3="-0.965182"
                                 z3="0.51078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.487827"
                                 y3="-0.296186"
                                 z3="-0.043454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.079965"
                                 y3="-0.350517"
                                 z3="0.459937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.028634"
                                 y3="1.599369"
                                 z3="-0.676998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.29468"
                                 y3="0.989784"
                                 z3="-0.612157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.635115"
                                 y3="0.944883"
                                 z3="-0.10361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.509159"
                                 y3="-2.321284"
                                 z3="1.175499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.868329"
                                 y3="-0.926484"
                                 z3="-0.011008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.673822"
                                 y3="1.857963"
                                 z3="0.37653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.01689"
                                 y3="-0.336258"
                                 z3="-0.550908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.237388"
                                 y3="-0.018575"
                                 z3="0.070151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.797408"
                                 y3="-2.309644"
                                 z3="-0.433682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.250173"
                                 y3="-0.817642"
                                 z3="1.003312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.587273"
                                 y3="2.570174"
                                 z3="-0.147831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.907022"
                                 y3="2.580996"
                                 z3="-1.148815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.159799"
                                 y3="1.519935"
                                 z3="-1.028333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.539747"
                                 y3="-2.706039"
                                 z3="1.533748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.932407"
                                 y3="-3.068949"
                                 z3="0.477566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.19686"
                                 y3="-2.272064"
                                 z3="2.041665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.889704"
                                 y3="-1.895648"
                                 z3="-0.546227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.617744"
                                 y3="-0.26729"
                                 z3="-0.481164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.202391"
                                 y3="-1.129683"
                                 z3="1.025027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.717664"
                                 y3="1.910705"
                                 z3="0.785187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.794283"
                                 y3="-0.969599"
                                 z3="-1.084503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.802776"
                                 y3="-2.751384"
                                 z3="-0.357042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.06487"
                                 y3="-2.875324"
                                 z3="0.157268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.465761"
                                 y3="-2.247099"
                                 z3="-1.478749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H15N3O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.22299999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N3O2S/c1-7-4-5-9(6-8(7)2)14-10-11(17)15-13(19-3)16-12(10)18/h4-6,14-15,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,12,11,10,9,8,7,13,16,17,18,4,5,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:34SOO1NNN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s7s8;s7;s9s11;s4;s8;s9;s3s5s13;s2s6s13;s1s5s6;s1;s10;s4;s11;s12;s14;s14;s14;s15;s15;s15;s5;s2;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">0.7496524 0.1571865 0.1365174</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 9412 LenP2D= 29994.</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= 228 RedAO= T EigKep= 5.27D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 217 218 218 218 218 MxSgAt= 34 MxSgA2= 34.</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">-1215.62797468985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.98819172066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.639782969195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.64047141550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.652279694845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.94832438768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.307852972178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.99463223188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046307844204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04404992058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049417688690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04592784847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001877927895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04620329721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275448736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04629174451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088447307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04629869802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006953507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632207661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023378588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632180075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000275859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632243570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000634949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632263182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632273255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632273800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632273821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632273829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04632273829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1216.04632274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.211123966118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.822877960357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.910536823704e+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=346956733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177682 IEndB=      177682 NGot=   939524096 MDV=   598571744</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571744 LenY=   598519319</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=  26106 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523524 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=346789242.</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= 26106 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 8.47D+02 2.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.68D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.03D+00 1.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 6.78D-04 2.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.41D-07 8.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.12D-11 5.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.03D-15 9.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 503 with 105 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 215.42 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">342.248 10.034 197.386 -10.493 0.526 106.611</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">574.655 26.568 450.029 -31.819 22.064 191.366</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">PT2452.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T04:39:14.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-88.11405 -18.79805 -18.74433 -14.07040 -14.03534 -14.01430 -10.01845 -10.01715 -10.01155 -9.96140 -9.95922 -9.93138 -9.92325 -9.91401 -9.91043 -9.90918 -9.90883 -9.89747 -9.89604 -7.71540 -5.73894 -5.73327 -5.72462 -0.98943 -0.96487 -0.91889 -0.87696 -0.84022 -0.78521 -0.75281 -0.72112 -0.69971 -0.68652 -0.64318 -0.63733 -0.61739 -0.60817 -0.57528 -0.55705 -0.54810 -0.53266 -0.50063 -0.49890 -0.46707 -0.45401 -0.42810 -0.42358 -0.42090 -0.40989 -0.39205 -0.38965 -0.38639 -0.37590 -0.37138 -0.36309 -0.35882 -0.35799 -0.35303 -0.34641 -0.34246 -0.33420 -0.31931 -0.31524 -0.31093 -0.30385 -0.27936 -0.25076 -0.24404 -0.23130 -0.22885 -0.22404 -0.21613 -0.16701</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.06880 -0.04745 -0.04365 -0.02703 -0.02218 0.00967 0.05962 0.06529 0.06824 0.08031 0.08090 0.08946 0.10203 0.11129 0.11489 0.12200 0.13589 0.14084 0.14314 0.14463 0.15423 0.15777 0.15870 0.16608 0.17186 0.17556 0.18395 0.18850 0.19781 0.20575 0.20647 0.22206 0.23415 0.23709 0.24306 0.25329 0.25642 0.25993 0.27430 0.27553 0.27916 0.28391 0.29768 0.30178 0.31651 0.32412 0.32914 0.33280 0.33717 0.33923 0.35400 0.35779 0.36352 0.37456 0.38184 0.38600 0.38726 0.39825 0.40224 0.40998 0.41512 0.42592 0.42992 0.43684 0.45142 0.46057 0.47519 0.48062 0.48144 0.50543 0.51372 0.52123 0.52440 0.53807 0.54777 0.55076 0.56597 0.57933 0.59810 0.61248 0.62223 0.62980 0.63520 0.66336 0.67613 0.69542 0.70459 0.71405 0.73921 0.75276 0.77613 0.79997 0.80446 0.81794 0.82795 0.84011 0.84898 0.86011 0.88620 0.90124 0.91168 0.92395 0.93450 0.95609 0.96933 0.99085 0.99815 1.00802 1.02709 1.03498 1.05715 1.06888 1.07749 1.08049 1.08568 1.09390 1.10595 1.13942 1.14800 1.16837 1.19552 1.20190 1.20673 1.21328 1.32302 1.35061 1.36537 1.41147 1.45793 1.52315 1.68562 1.76653 5.10003 5.11216 5.17720 7.39966 22.30600 22.35266 22.41856 22.52510 22.53885 22.54124 22.58055 22.61946 22.64063 22.65021 22.67699 22.70684 22.79642 31.43954 31.52431 31.54019 41.51604 41.56802 191.65280</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.231229 -0.376340 -0.288195 -0.467887 -0.330113 0.071204 0.411656 0.363720 0.309894 -0.674911 -0.473168 -0.390720 0.056848 -0.819344 -0.808979 0.090134 0.075541 -0.238974 -0.801917 0.316316 0.337295 0.242576 0.231690 0.236158 0.228028 0.229607 0.226031 0.228963 0.225970 0.345452 0.387496 0.243460 0.290477 0.290804</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.231229 0.011156 -0.288195 -0.130593 0.015339 0.071204 0.411656 0.363720 0.309894 -0.358595 -0.230592 -0.159030 0.056848 -0.125551 -0.128015 0.090134 0.075541 -0.238974 0.022825</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">4.36946131e-01 -8.30773682e-01 4.88254557e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.42247973e+02 1.00342151e+01 1.97385937e+02 -1.04925210e+01 5.26196805e-01 1.06611283e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.2399 -6.1213 -0.0010 0.0012 0.0017 1.6116 31.0971 41.1053 45.7113</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">31.0437 41.1017 45.6895 56.9022 90.1769 91.4627 111.1895 125.4053 138.3775 157.4094 165.7214 200.3186 210.7451 233.9456 247.5491 282.9470 288.9069 321.3786 332.4597 363.8475 405.0469 431.3424 452.9061 459.5658 499.2137 522.6492 543.8753 557.5473 570.4950 586.5456 596.2803 619.9681 625.2559 662.8126 704.9991 711.4491 730.7377 739.0525 757.9222 790.0830 821.1687 904.8455 927.7554 945.5515 947.2919 987.5596 989.6999 995.9477 1007.7859 1031.1211 1049.1870 1052.4351 1104.7146 1128.2631 1177.3843 1210.4681 1213.6856 1237.4236 1273.3580 1287.5237 1301.3308 1345.7611 1377.4576 1385.2644 1394.4322 1404.2878 1415.4198 1419.4899 1432.2737 1449.9889 1460.2162 1467.7097 1472.6570 1477.3777 1493.3242 1515.5985 1545.5853 1560.9887 1582.8945 1611.6663 1623.9168 2966.3988 2972.6354 3029.8962 3037.1668 3046.1824 3081.8089 3088.5958 3120.9609 3128.3589 3146.7252 3157.4906 3165.1128 3355.6836 3464.0774 3509.8069</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.0469 3.2400 4.1472 4.0424 1.3201 1.0628 3.5365 2.6262 1.2273 3.5963 7.7769 5.4677 6.7541 3.5600 5.1942 5.5294 2.6363 5.5500 4.1122 6.2176 3.5342 1.3574 3.5850 3.1426 5.9707 6.6694 7.8551 3.7017 2.6278 3.8582 2.5890 3.7922 5.3132 7.4688 1.8746 3.3734 3.6567 4.7575 3.9795 6.8374 1.5015 10.0095 1.2917 2.3441 1.3765 1.1753 1.6068 1.3165 1.5851 1.4545 4.2936 1.6418 3.0270 1.9384 1.8046 1.9217 2.6186 2.8026 1.8718 2.1841 2.7108 1.1364 5.2270 2.8931 1.2557 1.3461 2.3778 2.4731 1.0513 1.0676 1.0487 1.2704 1.0487 1.1527 1.8798 2.5573 5.5552 8.6520 5.3228 6.3190 6.2659 1.0380 1.0381 1.0279 1.0971 1.0968 1.0979 1.0982 1.0875 1.0906 1.0968 1.1046 1.1061 1.0668 1.0750 1.0779</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0029 0.0032 0.0051 0.0077 0.0063 0.0052 0.0258 0.0243 0.0138 0.0525 0.1258 0.1293 0.1767 0.1148 0.1875 0.2608 0.1296 0.3377 0.2678 0.4850 0.3416 0.1488 0.4333 0.3911 0.8767 1.0734 1.3690 0.6780 0.5039 0.7821 0.5423 0.8588 1.2238 1.9332 0.5489 1.0060 1.1504 1.5310 1.3469 2.5147 0.5965 4.8285 0.6551 1.2348 0.7278 0.6753 0.9273 0.7694 0.9485 0.9111 2.7847 1.0714 2.1765 1.4538 1.4739 1.6590 2.2726 2.5284 1.7881 2.1332 2.7047 1.2126 5.8433 3.2710 1.4385 1.5640 2.8067 2.9360 1.2707 1.3225 1.3175 1.6123 1.3400 1.4824 2.4699 3.4610 7.8188 12.4212 7.8577 9.6705 9.7356 5.3814 5.4046 5.5598 5.9626 5.9962 6.1439 6.1725 6.2411 6.2882 6.3988 6.4881 6.5284 7.0779 7.6000 7.8237</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.9409 1.4240 1.4707 0.6938 0.6045 0.0859 0.3188 3.5828 1.7057 0.2649 4.8498 7.6560 2.0203 11.8046 1.7874 2.2464 0.2647 4.4206 7.9652 29.8773 16.6381 92.9199 9.1924 1.8800 2.6655 1.8594 3.6139 28.1164 60.8687 20.0576 35.9228 10.3741 21.9511 6.0195 61.3218 10.2119 11.4838 26.1118 7.1676 13.7054 46.1503 33.6307 3.9112 1.6173 0.7598 8.9804 5.1121 4.6142 17.2760 13.4771 18.5253 1.3248 9.9958 18.5614 11.6144 61.8601 81.4943 41.1527 18.4729 28.5890 10.4513 4.5638 34.3634 70.5793 5.0128 14.1835 0.9896 61.8598 15.1877 11.5663 0.1625 64.1987 28.6801 1.6100 9.9593 417.9646 265.8982 340.0535 106.9149 461.9450 130.8573 62.0029 24.0780 18.3479 31.1583 9.7422 26.9833 12.4769 20.5741 6.4118 16.2185 6.7457 6.9297 261.0657 75.5062 54.5978</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.05 -0.04 0.13 -0.04 0.08 -0.22 0.02 0.00 -0.02 0.00 0.02 -0.13 0.03 -0.01 0.01 0.00 0.02 -0.08 0.00 0.01 -0.06 -0.06 -0.03 -0.03 -0.01 0.00 0.11 -0.06 -0.02 -0.11 0.04 0.03 0.06 0.04 0.03 0.14 0.00 0.03 -0.11 -0.12 -0.06 -0.08 -0.01 0.00 0.21 0.02 0.01 -0.04 -0.01 0.04 -0.14 0.02 0.00 0.01 0.04 -0.05 0.16 -0.10 -0.05 -0.20 0.02 0.02 -0.11 0.08 0.05 0.10 0.07 0.05 0.25 -0.16 -0.08 -0.20 -0.05 -0.02 -0.08 -0.21 -0.10 -0.01 0.05 0.05 0.14 0.04 0.04 0.34 -0.13 -0.07 0.23 0.04 -0.03 0.08 -0.04 0.08 -0.26 0.06 -0.07 0.23 0.09 -0.03 0.13 -0.02 -0.07 0.14 0.03 -0.04 0.10 0.00 0.02 -0.05 0.01 -0.02 0.05 0.00 0.01 -0.08 0.02 -0.03 0.07 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.02 0.03 0.05 -0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.04 -0.11 -0.01 -0.04 -0.07 0.00 0.00 -0.03 -0.03 0.07 0.14 -0.02 -0.01 0.06 0.02 -0.02 0.03 0.00 0.01 -0.03 0.02 -0.02 0.05 -0.05 0.09 -0.26 -0.02 0.06 0.01 0.00 0.01 -0.09 0.00 -0.06 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                  <bond atomRefs2="a19 a33" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15N3O2S/c1-7-4-5-9(6-8(7)2)14-10-11(17)15-13(19-3)16-12(10)18/h4-6,14-15,18H,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
