<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243163</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="3.04677"
                        y3="0.95925"
                        z3="-0.11653"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.65377"
                        y3="-0.46019"
                        z3="-0.47383"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.79525"
                        y3="1.61272"
                        z3="-0.47186"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.90152"
                        y3="0.71657"
                        z3="0.42889"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.02995"
                        y3="2.02954"
                        z3="0.1321"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.79536"
                        y3="-1.52632"
                        z3="0.41915"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.66898"
                        y3="-1.32585"
                        z3="0.14386"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.59115"
                        y3="-3.43373"
                        z3="0.26002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.99402"
                        y3="0.34251"
                        z3="-0.85027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.50826"
                        y3="0.04955"
                        z3="-0.79172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.32801"
                        y3="0.35088"
                        z3="0.53224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.27266"
                        y3="1.15267"
                        z3="-0.05065"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.79952"
                        y3="-1.32436"
                        z3="-0.17867"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.82195"
                        y3="-0.15983"
                        z3="0.33884"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.35162"
                        y3="0.67878"
                        z3="0.16445"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.35721"
                        y3="2.03852"
                        z3="0.27797"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.59038"
                        y3="0.01479"
                        z3="0.0756"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.47246"
                        y3="-2.05259"
                        z3="0.29308"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.33035"
                        y3="-0.31912"
                        z3="-0.19364"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.60074"
                        y3="0.42555"
                        z3="-0.38858"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.49934"
                        y3="-0.41654"
                        z3="-1.49164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.82826"
                        y3="1.31231"
                        z3="-1.35908"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.87182"
                        y3="0.03494"
                        z3="-1.85341"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.83278"
                        y3="1.07198"
                        z3="1.21397"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.40109"
                        y3="-0.65992"
                        z3="1.00385"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.06887"
                        y3="2.14039"
                        z3="-0.47752"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.35504"
                        y3="0.98864"
                        z3="-0.1107"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.01442"
                        y3="1.19125"
                        z3="1.01263"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.85688"
                        y3="-1.59003"
                        z3="-0.28996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.21098"
                        y3="-2.11262"
                        z3="-0.66223"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.57169"
                        y3="-1.35695"
                        z3="0.89185"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.99224"
                        y3="2.91319"
                        z3="0.30033"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.13935"
                        y3="-1.0498"
                        z3="-1.01387"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.34684"
                        y3="-0.94681"
                        z3="0.72674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.50693"
                        y3="-3.84456"
                        z3="0.36306"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.19886"
                        y3="-3.99421"
                        z3="0.54458"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.52783"
                        y3="-0.00289"
                        z3="-0.60604"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C12H17N5O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.22569999999985</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/C12H17N5O2S/c1-7(2)3-4-17-6-14-9-10(17)15-12(13)16-11(9)20-5-8(18)19/h6-7,18H,3-5,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,19,16,10,20,15,14,17,18,8,5,6,7,4,2,3,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s10;s4s6;s5s14;s4s5;s1s7s15;s6s7s8;s1;s2s3s19;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s19;s19;s8;s8;s2;/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-16082.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=000243163.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">000243163</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 19 20 37 20 11 14 16 15 16 14 18 17 18 18 35 36 10 11 21 22 12 13 23 24 25 26 27 28 29 30 31 15 17 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7464 1.8132 1.3786 0.9953 1.2059 1.4762 1.3934 1.4376 1.404 1.3353 1.3691 1.3785 1.3447 1.4079 1.3866 1.009 1.0096 1.5434 1.5346 1.1101 1.1077 1.5331 1.5324 1.1223 1.1133 1.1178 1.0951 1.0964 1.0949 1.0959 1.0962 1.095 1.4529 1.4083 1.0811 1.4854 1.115 1.1142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">17 20 11 11 14 15 14 17 18 18 35 10 10 10 11 11 21 9 9 9 12 12 13 4 4 4 9 9 24 10 10 10 26 26 27 10 10 10 29 29 30 4 4 6 5 5 14 4 4 5 1 1 7 6 6 7 1 1 1 20 20 33 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">19 37 14 16 16 16 18 18 35 36 36 11 21 22 21 22 22 12 13 23 13 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 15 15 14 17 17 5 32 32 7 15 15 7 8 8 20 33 34 33 34 34 3 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">102.3418 112.5692 126.6818 126.9428 106.1546 105.908 113.1754 118.0569 118.7386 118.638 117.0908 113.1196 109.2283 109.2948 109.3208 110.1277 105.4616 111.7731 111.8282 106.5228 110.9144 107.7657 107.7703 110.956 108.6951 108.4645 111.0027 110.2907 107.3198 111.5775 110.9835 112.1593 107.2958 107.6302 106.9367 111.1069 111.4819 112.2253 107.3919 107.027 107.3475 129.7179 105.6959 124.5718 109.7886 133.726 116.4832 112.4357 121.2918 126.2675 119.7363 119.0453 121.2172 126.4613 117.4625 116.0326 104.9257 111.8422 111.8725 112.2408 112.2209 103.948 120.3335 109.8329 129.8336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">19 19 17 17 17 37 37 14 14 14 16 16 16 11 11 16 16 11 11 14 14 16 16 15 15 18 18 14 14 18 18 17 17 35 35 36 36 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 13 13 13 23 23 23 9 9 9 12 12 12 23 23 23 4 4 6 6 5 5 14 14 1 1 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">17 17 19 19 19 20 20 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 16 16 14 14 18 18 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">7 15 20 33 34 3 19 9 24 25 9 24 25 6 15 6 15 5 32 5 32 14 17 4 32 4 15 7 8 1 15 6 8 6 7 6 7 12 13 23 12 13 23 12 13 23 4 24 25 4 24 25 4 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 17 5 17 1 7 1 7 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">0.8696 -179.5166 178.7777 56.8495 -59.3013 -0.113 179.9452 -94.6673 143.0041 26.6234 79.1741 -43.1544 -159.5352 -5.2328 176.1217 179.8886 1.2432 -176.1828 4.5791 -1.3218 179.4401 0.051 -179.3765 0.7731 179.9656 -179.5285 -1.1123 2.2375 -175.2547 -179.7323 0.6624 -2.0994 175.4242 -167.3503 14.8941 -14.3234 167.9211 64.4279 -60.6068 -178.1071 -173.5722 61.3931 -56.1072 -58.6583 176.307 58.8066 -176.5158 -55.5387 63.2731 61.5361 -177.4868 -58.675 -53.8917 67.0855 -174.1028 54.2162 173.8263 -66.63 179.7561 -60.6338 58.9099 -62.4991 57.111 176.6547 -170.7898 -51.0388 69.4219 63.7012 -176.5479 -56.0871 -54.0408 65.7102 -173.8291 -0.8485 178.6893 -179.5831 -0.0454 0.0828 179.6907 -179.3154 0.2925 -179.4584 0.6071 -57.7905 122.275 58.8481 -121.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10191 LenP2D= 31859.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 242 RedAO= T EigKep= 1.35D-03 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 200</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00072 0.00230 0.00246 0.00321 0.00335 0.00348 0.00938 0.00959 0.01092 0.01157 0.01638 0.01673 0.01763 0.01823 0.01868 0.01895 0.01970 0.01998 0.02131 0.02721 0.03399 0.03459 0.04192 0.04326 0.04756 0.04822 0.04931 0.05020 0.05272 0.05403 0.05426 0.05520 0.05529 0.06276 0.06817 0.08618 0.09396 0.11406 0.12391 0.12591 0.14212 0.14859 0.15975 0.15994 0.16000 0.16002 0.16006 0.16009 0.16025 0.16105 0.16226 0.17442 0.17486 0.21340 0.22055 0.22463 0.22931 0.24084 0.24921 0.24983 0.24996 0.25000 0.25004 0.25128 0.25350 0.25544 0.26253 0.27855 0.28513 0.29157 0.29234 0.29856 0.31482 0.31856 0.32106 0.32170 0.32289 0.32645 0.32838 0.33457 0.34097 0.34128 0.34177 0.34199 0.34253 0.34274 0.34954 0.35484 0.35768 0.36506 0.38491 0.42775 0.43659 0.44491 0.45843 0.46107 0.46742 0.48392 0.48803 0.49635 0.50245 0.50853 0.55293 0.60902 1.03545</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.87206736D-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">0.00241664 0.00000244 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000130 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="190">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="190">3.43366 3.55877 2.65435 1.88182 2.35670 2.78651 2.63466 2.66379 2.66067 2.53786 2.56596 2.59192 2.56374 2.61981 2.60330 1.91902 1.91955 2.93867 2.92509 2.09244 2.09467 2.92721 2.92682 2.09801 2.08708 2.08482 2.09081 2.08931 2.09125 2.08945 2.08990 2.09062 2.70613 2.67866 2.05676 2.85884 2.08125 2.08147 1.70574 1.90392 2.19807 2.23008 1.85268 1.81581 1.95700 2.07217 2.08034 2.08093 2.12190 2.00015 1.90593 1.90420 1.88578 1.89605 1.86720 1.96320 1.96211 1.84643 1.93875 1.87299 1.87335 1.95128 1.88449 1.86899 1.93872 1.92803 1.88969 1.94384 1.93131 1.94871 1.88147 1.88537 1.87007 1.93112 1.94279 1.94844 1.88442 1.87134 1.88280 2.23071 1.84098 2.21146 1.93302 2.33322 2.01695 1.98225 2.12237 2.17851 2.10170 2.08592 2.09556 2.21319 2.04874 2.02125 1.91560 1.91192 1.91102 1.92898 1.92892 1.86677 2.13773 1.90850 2.23695 0.00114 -3.13856 3.13786 1.01696 -1.02508 0.00025 -3.13997 -1.54802 2.59748 0.56604 1.50942 -0.62826 -2.65970 -0.06905 3.08055 -3.14143 0.00818 -3.07943 0.07282 -0.00874 -3.13968 0.00040 3.14017 0.00511 3.13565 -3.13002 0.00195 -0.00724 3.13459 -3.13913 0.00057 0.00626 -3.13556 3.14059 -0.00079 -0.00416 3.13764 1.12070 -1.08349 -3.12292 -3.04454 1.03445 -1.00498 -1.00929 3.06970 1.03027 -3.12280 -1.01640 1.08090 1.03143 3.13783 -1.04805 -0.98838 1.11802 -3.06786 0.92956 3.02207 -1.17976 -3.13691 -1.04439 1.03696 -1.09411 0.99841 3.07976 -2.98963 -0.89421 1.21090 1.07624 -3.11153 -1.00642 -0.96634 1.12907 -3.04900 -0.00557 3.13749 -3.13927 0.00379 -0.00496 3.13851 3.13474 -0.00498 -3.13184 0.01123 -1.02121 2.12186 1.04186 -2.09825</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="190">0.00011 0.00010 -0.00006 0.00000 -0.00012 0.00003 0.00006 -0.00005 0.00004 0.00007 -0.00002 0.00008 -0.00021 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 -0.00004 0.00008 -0.00008 -0.00002 -0.00012 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00007 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00005 0.00003 -0.00008 -0.00005 -0.00003 0.00008 -0.00002 -0.00002 0.00005 -0.00009 -0.00001 0.00001 0.00006 0.00004 -0.00001 -0.00008 0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="190">0.00043 0.00030 0.00004 0.00004 0.00012 0.00002 0.00016 -0.00014 0.00013 0.00012 -0.00001 0.00010 -0.00007 -0.00002 0.00005 -0.00001 -0.00002 -0.00007 0.00005 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00006 -0.00003 -0.00004 -0.00007 -0.00019 -0.00009 0.00007 0.00004 -0.00005 0.00001 0.00004 -0.00011 -0.00005 0.00016 -0.00010 0.00007 -0.00007 0.00005 -0.00003 0.00009 -0.00007 0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00004 0.00007 -0.00007 -0.00003 -0.00001 0.00008 -0.00004 -0.00002 -0.00001 0.00005 -0.00001 0.00004 -0.00007 -0.00001 -0.00002 0.00005 0.00001 0.00004 0.00000 -0.00003 0.00003 0.00002 0.00004 -0.00005 0.00003 0.00013 -0.00016 -0.00005 -0.00001 0.00006 -0.00009 0.00001 0.00008 -0.00012 -0.00012 -0.00014 0.00003 0.00002 0.00033 -0.00016 0.00011 0.00004 0.00011 0.00020 -0.00008 0.00003 -0.00022 0.00026 -0.00031 -0.00109 -0.00109 -0.00118 -0.00083 -0.00082 -0.00091 0.00024 -0.00005 0.00002 -0.00027 -0.00019 -0.00008 0.00003 0.00014 -0.00041 -0.00015 0.00023 0.00012 -0.00040 -0.00006 0.00007 0.00030 -0.00007 -0.00016 0.00004 -0.00019 0.00040 0.00060 -0.00048 -0.00028 -0.00072 -0.00067 -0.00068 -0.00067 -0.00062 -0.00063 -0.00057 -0.00052 -0.00053 0.00002 0.00008 0.00015 -0.00003 0.00002 0.00009 -0.00015 -0.00010 -0.00003 0.00030 0.00032 0.00035 0.00027 0.00029 0.00031 0.00029 0.00031 0.00033 0.00012 0.00012 0.00015 0.00020 0.00021 0.00024 0.00014 0.00015 0.00018 0.00043 0.00023 0.00015 -0.00006 -0.00019 -0.00009 0.00008 0.00017 0.00027 -0.00035 0.00007 -0.00055 0.00051 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="190">0.00018 0.00018 -0.00005 0.00000 -0.00006 0.00004 -0.00001 -0.00007 0.00000 0.00002 -0.00004 0.00004 -0.00018 0.00000 -0.00003 0.00002 0.00001 0.00011 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00003 -0.00003 -0.00006 -0.00003 -0.00004 -0.00004 0.00011 -0.00010 -0.00003 -0.00016 0.00001 0.00001 -0.00009 0.00004 -0.00008 0.00016 -0.00006 -0.00012 -0.00006 -0.00003 0.00003 -0.00001 -0.00002 0.00011 -0.00009 0.00019 -0.00023 0.00003 -0.00003 0.00019 0.00002 -0.00002 0.00005 -0.00022 -0.00006 0.00003 -0.00022 0.00022 0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00007 -0.00003 -0.00001 -0.00007 0.00005 -0.00003 -0.00006 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00004 -0.00008 0.00015 0.00004 -0.00020 -0.00007 -0.00004 0.00011 0.00003 -0.00008 0.00005 -0.00022 -0.00013 -0.00007 0.00022 0.00016 0.00005 -0.00012 0.00009 0.00004 0.00034 -0.00093 -0.00003 -0.00008 -0.00003 0.00005 -0.00006 0.00343 0.00351 0.00354 0.00378 0.00386 0.00389 0.00010 0.00005 -0.00020 -0.00026 -0.00022 -0.00041 0.00008 -0.00011 -0.00030 -0.00007 0.00014 0.00033 0.00021 0.00028 -0.00030 0.00073 -0.00075 0.00053 -0.00010 -0.00111 0.00065 0.00156 -0.00125 -0.00034 0.00141 0.00116 0.00123 0.00112 0.00088 0.00095 0.00115 0.00090 0.00097 -0.00145 -0.00168 -0.00172 -0.00124 -0.00148 -0.00151 -0.00110 -0.00134 -0.00137 -0.00056 -0.00058 -0.00061 -0.00034 -0.00036 -0.00039 -0.00052 -0.00053 -0.00056 0.00043 0.00046 0.00038 0.00012 0.00014 0.00007 0.00039 0.00041 0.00034 0.00036 0.00017 0.00030 0.00011 0.00050 -0.00077 0.00074 -0.00053 0.00019 0.00008 0.00002 -0.00009 0.00032 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="190">0.00061 0.00048 -0.00001 0.00004 0.00006 0.00006 0.00015 -0.00021 0.00013 0.00014 -0.00004 0.00014 -0.00026 -0.00003 0.00002 0.00001 -0.00001 0.00004 0.00009 -0.00003 -0.00002 0.00001 0.00002 0.00004 -0.00002 0.00004 -0.00005 -0.00005 -0.00007 -0.00005 -0.00006 -0.00006 0.00008 -0.00014 -0.00002 -0.00023 -0.00002 -0.00003 -0.00016 -0.00015 -0.00017 0.00023 -0.00003 -0.00017 -0.00005 0.00000 -0.00008 -0.00006 0.00014 0.00002 -0.00002 0.00012 -0.00018 0.00000 0.00006 0.00012 0.00004 0.00000 0.00005 -0.00017 -0.00007 0.00000 -0.00015 0.00015 0.00001 -0.00006 0.00005 -0.00004 0.00000 0.00006 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00007 0.00005 0.00006 0.00003 -0.00002 -0.00004 0.00006 0.00005 0.00008 -0.00013 0.00018 0.00017 -0.00035 -0.00012 -0.00005 0.00017 -0.00006 -0.00008 0.00013 -0.00034 -0.00024 -0.00021 0.00025 0.00017 0.00038 -0.00028 0.00020 0.00008 0.00045 -0.00073 -0.00011 -0.00005 -0.00025 0.00031 -0.00037 0.00234 0.00242 0.00236 0.00296 0.00304 0.00298 0.00034 0.00000 -0.00018 -0.00053 -0.00041 -0.00049 0.00011 0.00003 -0.00071 -0.00022 0.00037 0.00045 -0.00020 0.00022 -0.00023 0.00103 -0.00082 0.00037 -0.00006 -0.00130 0.00104 0.00216 -0.00174 -0.00062 0.00068 0.00049 0.00055 0.00045 0.00026 0.00032 0.00058 0.00038 0.00044 -0.00143 -0.00161 -0.00157 -0.00128 -0.00146 -0.00142 -0.00125 -0.00143 -0.00140 -0.00026 -0.00026 -0.00026 -0.00007 -0.00007 -0.00008 -0.00023 -0.00023 -0.00023 0.00055 0.00058 0.00054 0.00032 0.00035 0.00031 0.00053 0.00056 0.00052 0.00079 0.00040 0.00045 0.00006 0.00031 -0.00087 0.00081 -0.00036 0.00046 -0.00027 0.00010 -0.00064 0.00083 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="190">3.43428 3.55925 2.65434 1.88185 2.35676 2.78658 2.63480 2.66358 2.66080 2.53800 2.56591 2.59206 2.56348 2.61978 2.60331 1.91904 1.91954 2.93870 2.92518 2.09242 2.09464 2.92722 2.92684 2.09805 2.08705 2.08486 2.09076 2.08926 2.09118 2.08940 2.08984 2.09056 2.70621 2.67852 2.05674 2.85861 2.08123 2.08144 1.70558 1.90376 2.19790 2.23031 1.85265 1.81564 1.95695 2.07218 2.08026 2.08087 2.12204 2.00017 1.90591 1.90433 1.88560 1.89606 1.86726 1.96332 1.96215 1.84643 1.93879 1.87283 1.87329 1.95127 1.88435 1.86913 1.93873 1.92797 1.88973 1.94380 1.93131 1.94877 1.88149 1.88536 1.87004 1.93111 1.94276 1.94837 1.88447 1.87139 1.88282 2.23069 1.84094 2.21152 1.93307 2.33330 2.01682 1.98243 2.12254 2.17816 2.10158 2.08586 2.09574 2.21314 2.04866 2.02138 1.91526 1.91167 1.91081 1.92923 1.92909 1.86715 2.13746 1.90870 2.23702 0.00159 -3.13929 3.13774 1.01691 -1.02533 0.00056 -3.14034 -1.54569 2.59990 0.56840 1.51238 -0.62522 -2.65671 -0.06871 3.08055 3.14158 0.00765 -3.07984 0.07233 -0.00863 -3.13965 -0.00031 3.13995 0.00548 3.13611 -3.13021 0.00217 -0.00747 3.13562 -3.13994 0.00094 0.00621 -3.13686 -3.14155 0.00137 -0.00590 3.13703 1.12138 -1.08300 -3.12237 -3.04410 1.03471 -1.00466 -1.00872 3.07008 1.03072 -3.12423 -1.01801 1.07933 1.03015 3.13637 -1.04948 -0.98963 1.11658 -3.06926 0.92930 3.02181 -1.18002 -3.13698 -1.04447 1.03689 -1.09434 0.99818 3.07953 -2.98908 -0.89363 1.21144 1.07655 -3.11118 -1.00611 -0.96581 1.12964 -3.04848 -0.00478 3.13789 -3.13882 0.00385 -0.00465 3.13765 3.13555 -0.00534 -3.13138 0.01096 -1.02111 2.12123 1.04270 -2.09815</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">0.000210 0.000034 0.008186 0.002417</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.983058e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 19 20 37 20 11 14 16 15 16 14 18 17 18 18 35 36 10 11 21 22 12 13 23 24 25 26 27 28 29 30 31 15 17 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.817 1.8832 1.4046 0.9958 1.2471 1.4746 1.3942 1.4096 1.408 1.343 1.3578 1.3716 1.3567 1.3863 1.3776 1.0155 1.0158 1.5551 1.5479 1.1073 1.1084 1.549 1.5488 1.1102 1.1044 1.1032 1.1064 1.1056 1.1066 1.1057 1.1059 1.1063 1.432 1.4175 1.0884 1.5128 1.1014 1.1015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">17 20 11 11 14 15 14 17 18 18 35 10 10 10 11 11 21 9 9 9 12 12 13 4 4 4 9 9 24 10 10 10 26 26 27 10 10 10 29 29 30 4 4 6 5 5 14 4 4 5 1 1 7 6 6 7 1 1 1 20 20 33 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">19 37 14 16 16 16 18 18 35 36 36 11 21 22 21 22 22 12 13 23 13 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 15 15 14 17 17 5 32 32 7 15 15 7 8 8 20 33 34 33 34 34 3 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">97.732 109.0865 125.94 127.7742 106.1507 104.0384 112.1278 118.7268 119.1948 119.2287 121.5762 114.6004 109.2019 109.1029 108.0471 108.6359 106.9827 112.4832 112.4206 105.7927 111.0819 107.3145 107.3352 111.7998 107.9735 107.0851 111.0804 110.468 108.271 111.3738 110.6559 111.653 107.8002 108.0239 107.1471 110.6452 111.3139 111.6376 107.9692 107.2199 107.8763 127.8105 105.4804 126.7074 110.7536 133.6835 115.5628 113.5745 121.6028 124.8196 120.4187 119.5142 120.067 126.8067 117.3839 115.8094 109.756 109.5449 109.4934 110.5224 110.5188 106.9581 122.4832 109.349 128.1677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">19 19 17 17 17 37 37 14 14 14 16 16 16 11 11 16 16 11 11 14 14 16 16 15 15 18 18 14 14 18 18 17 17 35 35 36 36 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 13 13 13 23 23 23 9 9 9 12 12 12 23 23 23 4 4 6 6 5 5 14 14 1 1 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">17 17 19 19 19 20 20 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 16 16 14 14 18 18 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">7 15 20 33 34 3 19 9 24 25 9 24 25 6 15 6 15 5 32 5 32 14 17 4 32 4 15 7 8 1 15 6 8 6 7 6 7 12 13 23 12 13 23 12 13 23 4 24 25 4 24 25 4 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 17 5 17 1 7 1 7 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">0.0656 -179.8264 179.7859 58.2673 -58.7328 0.0144 -179.9067 -88.6953 148.8245 32.4317 86.4836 -35.9966 -152.3894 -3.9563 176.5026 180.0095 0.4684 -176.4384 4.172 -0.5007 -179.8903 0.0231 179.9184 0.293 179.6598 -179.3368 0.1116 -0.4149 179.5986 -179.8588 0.0326 0.359 -179.6544 -180.0574 -0.0454 -0.2383 179.7737 64.2112 -62.0796 -178.9302 -174.4395 59.2697 -57.5809 -57.8283 175.8809 59.0303 -178.9233 -58.2355 61.9312 59.0964 179.7842 -60.0491 -56.63 64.0577 -175.7756 53.2597 173.152 -67.595 -179.7316 -59.8393 59.4136 -62.6878 57.2045 176.4574 -171.2932 -51.2346 69.3793 61.6638 -178.2776 -57.6636 -55.3674 64.6912 -174.6948 -0.3189 179.765 -179.8667 0.2172 -0.2842 179.8235 179.6073 -0.2851 -179.4414 0.6432 -58.5108 121.5737 59.6944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.046766"
                                 y3="0.959248"
                                 z3="-0.116527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.65377"
                                 y3="-0.460193"
                                 z3="-0.473827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.79525"
                                 y3="1.612716"
                                 z3="-0.471861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.901521"
                                 y3="0.716569"
                                 z3="0.428889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.029947"
                                 y3="2.02954"
                                 z3="0.132104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.795356"
                                 y3="-1.526318"
                                 z3="0.419149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.668983"
                                 y3="-1.325852"
                                 z3="0.143855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.591152"
                                 y3="-3.433734"
                                 z3="0.260022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.99402"
                                 y3="0.342506"
                                 z3="-0.850265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.508262"
                                 y3="0.049549"
                                 z3="-0.791717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.328011"
                                 y3="0.350883"
                                 z3="0.532243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.272663"
                                 y3="1.152674"
                                 z3="-0.05065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.799522"
                                 y3="-1.324359"
                                 z3="-0.178674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.821953"
                                 y3="-0.159829"
                                 z3="0.338841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.351622"
                                 y3="0.678781"
                                 z3="0.164451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.357205"
                                 y3="2.038518"
                                 z3="0.277967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.590378"
                                 y3="0.014794"
                                 z3="0.075595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.472462"
                                 y3="-2.052587"
                                 z3="0.293077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.330347"
                                 y3="-0.319123"
                                 z3="-0.193639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.600744"
                                 y3="0.425549"
                                 z3="-0.388578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.499342"
                                 y3="-0.416541"
                                 z3="-1.491643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.828264"
                                 y3="1.312313"
                                 z3="-1.35908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.871818"
                                 y3="0.034937"
                                 z3="-1.853408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.832781"
                                 y3="1.07198"
                                 z3="1.213972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.401091"
                                 y3="-0.659917"
                                 z3="1.003848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.068868"
                                 y3="2.140393"
                                 z3="-0.477524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.355039"
                                 y3="0.988635"
                                 z3="-0.110701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.014423"
                                 y3="1.191249"
                                 z3="1.012627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.856881"
                                 y3="-1.590031"
                                 z3="-0.289963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.210978"
                                 y3="-2.112625"
                                 z3="-0.662231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.57169"
                                 y3="-1.356945"
                                 z3="0.891847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.992238"
                                 y3="2.91319"
                                 z3="0.300328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.13935"
                                 y3="-1.049799"
                                 z3="-1.013865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.346844"
                                 y3="-0.946807"
                                 z3="0.726736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.506929"
                                 y3="-3.844562"
                                 z3="0.363064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.198855"
                                 y3="-3.994214"
                                 z3="0.544581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.52783"
                                 y3="-0.00289"
                                 z3="-0.60604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N5O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.22569999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N5O2S/c1-7(2)3-4-17-6-14-9-10(17)15-12(13)16-11(9)20-5-8(18)19/h6-7,18H,3-5,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,19,16,10,20,15,14,17,18,8,5,6,7,4,2,3,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s10;s4s6;s5s14;s4s5;s1s7s15;s6s7s8;s1;s2s3s19;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.892680 0.000000 2.847358 2.243660 0.000000 4.984167 8.682895 7.800943 0.000000 3.267033 7.158072 5.871238 2.305377 0.000000 4.607265 7.577830 7.354150 2.500847 3.648612 0.000000 2.681001 5.096960 5.102976 4.123254 3.761005 2.487758 0.000000 5.046793 6.792335 7.285942 4.844270 5.499954 2.363464 2.370312 0.000000 7.105731 10.684637 9.878584 2.480869 4.418711 3.916040 5.986760 6.042891 0.000000 8.629713 12.176860 11.415568 3.865666 5.897944 5.114786 7.367487 7.102272 1.543431 0.000000 6.436520 10.065087 9.264682 1.476239 3.722261 3.154523 5.285096 5.455022 1.534590 2.568495 0.000000 9.321669 13.033537 12.084022 4.418940 6.306647 6.115440 8.321698 8.260969 2.547149 1.533093 3.107026 0.000000 9.136495 12.486728 11.964577 4.441726 6.680810 5.043794 7.475466 6.744081 2.547413 1.532409 3.069235 2.525063 0.000000 4.052984 7.525761 6.898299 1.393431 2.337381 1.369105 2.757243 3.566726 3.424664 4.825297 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8082431 0.1165815 0.1040785</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             rows="242">0.74107 1.22731 0.97825 1.00665 1.09218 0.84355 1.78899 1.79747 1.80987 0.21180 0.21037 0.20869 0.58645 0.69778 0.85106 0.24579 0.47106 0.86160 1.13231 0.85944 0.95034 0.87692 0.99530 1.20688 1.26368 0.20016 0.42202 0.51206 1.13247 0.85920 0.97738 0.83091 1.30095 1.08955 1.01588 0.42574 0.19617 0.35885 1.15924 0.83097 0.82809 0.72765 0.97531 0.97117 1.12380 0.09018 0.05958 0.41546 1.15980 0.83028 0.88867 0.76044 0.99327 1.04187 0.87393 0.02610 0.18318 0.28586 1.15966 0.83047 0.87569 0.72809 1.03947 0.97358 0.93770 0.15884 0.04765 0.31786 1.15965 0.83043 0.87171 0.75164 1.06700 0.96092 0.92629 0.20016 -0.02240 0.32030 1.15910 0.83130 0.82698 0.73043 1.00516 0.95035 1.19295 0.15619 0.18343 0.53203 1.17430 0.81419 0.72623 0.62090 0.87591 0.92540 0.86008 0.07030 0.24067 0.10341 1.17433 0.81420 0.72408 0.54735 0.85481 0.85793 0.89760 0.04269 -0.01308 0.11503 1.17430 0.81424 0.73108 0.67065 0.75315 0.96090 0.92400 0.06471 0.20827 0.11700 1.17423 0.81432 0.72616 0.68733 0.91391 0.89814 0.90964 0.21690 0.18187 0.20470 1.17422 0.81433 0.72591 0.69082 0.92476 0.88403 0.91418 0.23415 0.15081 0.21550 1.17431 0.81409 0.76740 0.26574 0.86824 0.88566 0.82359 0.05337 -0.02211 0.21013 1.17420 0.81399 0.75114 0.36643 0.91161 0.84529 0.88194 -0.14997 0.10021 0.23073 1.17442 0.81418 0.77804 0.43969 0.88286 0.85227 0.82728 0.11083 0.12668 0.22711 1.17432 0.81390 0.75292 0.65944 0.92266 0.89609 0.78870 0.07057 0.01934 0.24910 1.17446 0.81431 0.78091 0.25895 0.86434 0.85406 0.79117 0.30342 0.01803 0.19643 1.17417 0.81419 0.71917 0.79375 0.83414 0.90887 0.97468 0.09165 0.12364 0.30706 1.17457 0.81395 0.80805 0.18494 0.87452 0.86251 0.73607 0.08445 0.09032 0.14857 0.51213 0.25475 0.51478 0.26434 0.51253 0.27967 0.51166 0.26042 0.50565 0.23419 0.51552 0.26400 0.51429 0.26201 0.51682 0.27252 0.51469 0.26502 0.51458 0.25937 0.51665 0.26773 0.51491 0.21458 0.49318 0.19247 0.49404 0.19428 0.49542 0.18477 0.49516 0.18437 0.47004 0.14756</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3290 -4.1595 0.6296</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3647</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.2886 -124.1532 -125.7573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.0036 -0.1747 -1.8217</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.4445 -8.4202 -10.0242 -17.0036 -0.1747 -1.8217</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.4066 -85.6659 9.6744 -41.7480 -30.2598 -12.9147 0.6649 -2.7603 22.2983 -0.5775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9055.3390 -1307.3763 -289.2121 -169.4452 -48.9071 -180.1639 -25.2370 47.8381 37.8261 -2307.3127 -1851.4443 -322.6252 30.0312 44.2340 -13.6798</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.098054"
                                 y3="1.143421"
                                 z3="-0.098415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.601482"
                                 y3="-0.855156"
                                 z3="-0.50335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.090614"
                                 y3="1.413382"
                                 z3="-0.453065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.902542"
                                 y3="0.857079"
                                 z3="0.485792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.043933"
                                 y3="2.197715"
                                 z3="0.255282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.822541"
                                 y3="-1.363713"
                                 z3="0.383974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.621422"
                                 y3="-1.183671"
                                 z3="0.107831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.555385"
                                 y3="-3.262361"
                                 z3="0.267081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.972524"
                                 y3="0.328723"
                                 z3="-0.81865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.476495"
                                 y3="-0.066004"
                                 z3="-0.795853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.318642"
                                 y3="0.456592"
                                 z3="0.578511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.362268"
                                 y3="1.013933"
                                 z3="-0.126092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.712715"
                                 y3="-1.456169"
                                 z3="-0.155199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.814225"
                                 y3="-0.006017"
                                 z3="0.36568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.332076"
                                 y3="0.841161"
                                 z3="0.227932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.378006"
                                 y3="2.163019"
                                 z3="0.405742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.574546"
                                 y3="0.17212"
                                 z3="0.094064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.437391"
                                 y3="-1.889882"
                                 z3="0.253712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.303681"
                                 y3="-0.298047"
                                 z3="-0.22148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.711416"
                                 y3="0.226514"
                                 z3="-0.399754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.405958"
                                 y3="-0.428511"
                                 z3="-1.394544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.858717"
                                 y3="1.29339"
                                 z3="-1.352622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.786958"
                                 y3="-0.134899"
                                 z3="-1.85955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.844905"
                                 y3="1.205659"
                                 z3="1.196347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.34789"
                                 y3="-0.510764"
                                 z3="1.108137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.200812"
                                 y3="2.008374"
                                 z3="-0.583433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.433337"
                                 y3="0.761995"
                                 z3="-0.234365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.15474"
                                 y3="1.097703"
                                 z3="0.957682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.762288"
                                 y3="-1.775566"
                                 z3="-0.292795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.059896"
                                 y3="-2.224447"
                                 z3="-0.609791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.514437"
                                 y3="-1.442801"
                                 z3="0.933112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.01879"
                                 y3="3.040172"
                                 z3="0.473501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.021755"
                                 y3="-0.942888"
                                 z3="-1.068634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.233729"
                                 y3="-0.914457"
                                 z3="0.68867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.475482"
                                 y3="-3.681381"
                                 z3="0.171731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.279434"
                                 y3="-3.830939"
                                 z3="0.374826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.52672"
                                 y3="-0.505581"
                                 z3="-0.619009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N5O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.22569999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N5O2S/c1-7(2)3-4-17-6-14-9-10(17)15-12(13)16-11(9)20-5-8(18)19/h6-7,18H,3-5,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,19,16,10,20,15,14,17,18,8,5,6,7,4,2,3,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s10;s4s6;s5s14;s4s5;s1s7s15;s6s7s8;s1;s2s3s19;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.053676 0.000000 3.025570 2.325893 0.000000 5.042743 8.730898 8.067309 0.000000 3.332975 7.352352 6.224918 2.303230 0.000000 4.678620 7.494137 7.496973 2.471576 3.647816 0.000000 2.763754 5.028167 5.199324 4.089724 3.772125 2.466095 0.000000 5.099967 6.553128 7.281480 4.801981 5.492882 2.348873 2.341526 0.000000 7.153708 10.644744 10.128025 2.503108 4.481103 3.772670 5.868384 5.880192 0.000000 8.687463 12.107264 11.666366 3.907407 5.978464 4.973462 7.241978 6.908697 1.555075 0.000000 6.488756 10.064789 9.513869 1.474559 3.722863 3.095461 5.226494 5.379190 1.547893 2.611189 0.000000 9.461249 13.103230 12.463577 4.504238 6.439577 6.049955 8.283930 8.142186 2.580703 1.549012 3.173445 0.000000 9.186444 12.333770 12.150787 4.503265 6.756808 4.920677 7.343910 6.536798 2.579588 1.548805 3.150963 2.554246 0.000000 4.103964 7.514583 7.096608 1.394201 2.337086 1.357845 2.717671 3.534024 3.389622 4.805155 2.555662 5.662413 5.135120 0.000000 2.801517 6.535879 5.826831 2.249503 1.407967 2.493784 2.403494 4.109779 4.459541 5.967460 3.687620 6.705925 6.477964 1.432023 0.000000 4.618318 8.579514 7.555117 1.409619 1.342979 3.570274 4.503960 5.761247 3.405187 4.817674 2.589944 5.142579 5.674758 2.241466 2.168711 0.000000 1.817016 5.165490 4.715395 3.565496 2.597788 2.861618 1.356672 3.586682 5.623838 7.110966 4.925333 7.984368 7.471120 2.410754 1.417486 3.574687 0.000000 4.050191 6.296017 6.585592 3.615929 4.115839 1.371586 1.386343 1.377606 5.051684 6.277114 4.440633 7.403496 6.178925 2.264515 2.733194 4.443510 2.360183 0.000000 1.883218 2.381115 2.485105 6.352303 5.035661 5.270709 2.843816 4.803704 8.321359 9.799775 7.701252 10.746761 10.083345 5.159748 4.156130 6.223489 2.787257 4.208082 0.000000 2.785890 1.404621 1.247112 7.691174 6.118721 6.770203 4.355952 6.261116 9.693534 11.198741 9.085807 12.102428 11.549978 6.574492 5.450604 7.393157 4.166594 5.720271 1.512833 0.000000 6.815651 10.056099 9.719251 2.729224 4.574080 3.272885 5.301128 5.146256 1.107273 2.185626 2.164250 3.525533 2.813038 3.161324 4.268184 3.750953 5.232794 4.429863 7.799464 9.194845 0.000000 7.070516 10.712296 9.990636 2.719697 4.237421 4.392532 6.188755 6.546954 1.108450 2.185211 2.172830 2.801827 3.525792 3.729605 4.501712 3.162598 5.733280 5.583017 8.392670 9.676447 1.780924 0.000000 9.147630 12.483249 12.060353 4.644710 6.549499 5.584696 7.736576 7.384368 2.142566 1.110218 3.519458 2.157700 2.157795 5.449434 6.538567 5.463592 7.622507 6.803555 10.224035 11.596303 2.443685 2.452570 0.000000 7.062929 10.782529 10.073642 2.097420 4.039452 4.049236 6.064199 6.339502 2.201254 2.871946 1.104435 2.850039 3.521466 3.367965 4.303238 2.761736 5.626161 5.367401 8.406594 9.738046 3.094496 2.550516 3.860981 0.000000 6.763305 10.084915 9.758333 2.085027 4.356530 2.762123 5.113461 4.849146 2.192582 2.890319 1.103239 3.596456 2.842922 2.688024 4.018036 3.394543 5.071988 4.118296 7.769149 9.213487 2.504706 3.093744 3.859727 1.789110 0.000000 9.351593 13.118878 12.306510 4.576445 6.216627 6.421266 8.476694 8.611052 2.800326 2.207442 3.473477 1.106409 3.524866 5.828714 6.685756 4.925631 8.017919 7.743574 10.760807 12.046159 3.795723 2.566761 2.528510 3.059782 4.164928 0.000000 10.539173 14.130240 13.541396 5.578294 7.543497 6.971629 9.267761 8.959161 3.536431 2.197745 4.205325 1.105615 2.808391 6.690482 7.779565 6.248171 9.033149 8.319797 11.784798 13.156695 4.356960 3.782960 2.481170 3.888524 4.484764 1.787296 0.000000 9.312982 12.987281 12.330392 4.285063 6.248629 5.900852 8.148350 8.031990 2.916977 2.211134 2.932276 1.106640 2.820665 5.485414 6.532774 4.925112 7.832267 7.271686 10.616832 11.975277 3.926589 3.263054 3.096993 2.324640 3.238550 1.790665 1.780025 0.000000 10.285165 13.397084 13.243571 5.581590 7.824555 5.992349 8.414121 7.488148 3.533743 2.197484 4.195283 2.822962 1.105690 6.240541 7.579474 6.707526 8.570061 7.221296 11.164400 12.633806 3.780656 4.355738 2.469368 4.429038 3.901339 3.836395 2.625441 3.191941 0.000000 8.840599 11.741978 11.729972 4.545875 6.742682 4.436622 6.799868 5.777331 2.782926 2.206139 3.410571 3.523811 1.105928 4.888630 6.258841 5.816999 7.089060 5.574741 9.567570 11.048642 2.564515 3.790753 2.541009 4.062507 2.969672 4.383966 3.833145 3.833058 1.788887 0.000000 9.051387 12.214919 12.031479 4.305268 6.606000 4.724585 7.188096 6.371588 2.929926 2.210504 2.924885 2.806470 1.106306 4.947557 6.316287 5.512724 7.318857 6.007139 9.951834 11.427289 3.300371 3.930996 3.095777 3.141811 2.365006 3.831662 3.147429 2.620067 1.780650 1.788330 0.000000 5.486971 9.509833 8.322705 2.186221 2.158105 4.564344 5.587997 6.811087 3.583111 4.818226 2.894051 4.830213 5.852984 3.277479 3.228394 1.088390 4.613216 5.512401 7.183338 8.272565 4.176792 3.125908 5.451907 2.687497 3.844271 4.435203 5.916797 4.594964 6.802890 6.175602 5.703318 0.000000 2.479362 2.642393 3.195484 6.383840 5.305276 5.074875 2.683960 4.379475 8.098640 9.542540 7.651997 10.608745 9.790696 5.130466 4.298563 6.401395 2.929836 3.936123 1.101351 2.160986 7.452632 8.196550 9.873664 8.463494 7.696540 10.651114 11.611277 10.575018 10.843932 9.183099 9.756836 7.398049 0.000000 2.478734 2.651544 3.189109 6.390095 5.307714 5.085325 2.689609 4.384130 8.435644 9.859620 7.676602 10.800818 9.996865 5.139205 4.303181 6.406440 2.933506 3.943707 1.101466 2.161028 7.933520 8.633026 10.368959 8.367613 7.603938 10.910583 11.822982 10.584963 11.073264 9.474890 9.765533 7.401310 1.770271 0.000000 5.097493 5.892297 6.902639 5.666330 6.072839 3.270710 2.502785 1.015504 6.836853 7.895388 6.346016 9.141390 7.531841 4.334591 4.665182 6.508008 3.855557 2.072154 4.427220 5.791492 6.071478 7.451556 8.333468 7.296542 5.847614 9.584836 9.963713 9.037569 8.468104 6.741262 7.379019 7.581575 3.939715 3.940941 0.000000 6.031222 7.548079 8.292516 4.962288 6.034436 2.526312 3.269949 1.015782 5.689120 6.523393 5.259391 7.792597 5.953234 3.862138 4.714238 6.093878 4.420470 2.072730 5.817376 7.276894 4.947963 6.484913 6.998998 6.225335 4.580036 8.371293 8.523173 7.690933 6.833569 5.138395 5.781015 7.088530 5.378163 5.382658 1.772949 0.000000 4.754294 0.995814 2.402573 9.591059 8.086222 8.452959 5.988376 7.548808 11.531198 13.011845 10.953617 13.980554 13.281618 8.413712 7.368442 9.352309 6.032920 7.275749 3.254087 1.969611 10.960422 11.550008 13.376486 11.642067 11.010914 13.955873 15.018589 13.865022 14.349043 12.703444 13.166596 10.241226 3.560644 3.566651 6.879568 8.542936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8098606 0.1150240 0.1030404</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= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10186 LenP2D= 31783.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 242 RedAO= T EigKep= 1.29D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.11925137671</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.11815107762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001100299092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.44120142505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323050347429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.29180017453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.149401250520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.52495187690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233151702368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.53883116483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013879287932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.53990697580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001075810975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54004051019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133534385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54005507556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014565372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013802886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082953301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013772549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000303375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013826162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000536137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013844394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013848538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013848729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013848740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013848740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.54013848740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1288.54013849</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283852538599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.275646589598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.077240833998e+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=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.30971765e+00 -1.63646669e+00 2.47707364e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693176 0.037069005 -0.001392457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014972662 -0.025487911 -0.000602976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001687380 0.068903110 -0.003696358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004588270 0.006499977 0.000662531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006334025 0.006024851 -0.001651829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000408732 0.002243036 -0.001543517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015615680 -0.025321806 0.001597244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199799 0.008474282 0.006070648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016411 -0.001937733 -0.008244841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001817688 0.000739395 -0.010569546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001833174 -0.002878274 0.007191648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003915526 0.001927029 -0.001528396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001686975 -0.004102829 -0.001764583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018570998 -0.000621291 0.000575572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027086334 -0.002652952 0.002402119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001815503 -0.023258995 0.002736379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010232357 -0.005495245 0.002248874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003192723 0.009969313 -0.003542424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006062600 -0.029200013 0.001971050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012712795 -0.047160890 0.001021867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272989 -0.000108204 0.002725837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000143369 0.001741355 0.002018068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002305453 0.000145390 0.006699898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003929005 -0.002524549 -0.003339123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003980238 0.008128053 -0.003608831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001624812 0.006576278 -0.003156392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005944565 -0.001362407 -0.000276952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654932 -0.000513488 0.007107504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006325017 -0.000951832 -0.000526894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003649918 -0.004514600 -0.003277555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001232975 0.000711355 0.007116060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002260025 0.004249584 0.000226101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002438390 0.007156905 0.003201894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001693918 0.006378715 -0.004112978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009325841 -0.000083923 -0.002481670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009250720 -0.001577035 -0.000656480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004029820 0.002816343 0.000400505</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068903110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011420407</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55513736853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55554723915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000409870620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55554725859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559342193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046163337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559210507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001316852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559394640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001841323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559389214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559397118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559397395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559397415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559397422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55559397419</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">-1288.55559397</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283398125031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.254131830611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.066734105155e+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=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-88.101767 -18.817987 -18.776697 -14.064297 -14.018921 -14.004004 -14.003242 -13.999445 -10.050572 -10.011668 -9.981182 -9.977135 -9.965180 -9.949479 -9.944688 -9.934259 -9.914116 -9.905006 -9.890996 -9.888879 -7.702459 -5.725777 -5.720379 -5.711866 -1.024991 -0.955163 -0.946202 -0.916919 -0.841437 -0.830174 -0.813490 -0.744235 -0.741564 -0.700558 -0.682360 -0.655210 -0.621193 -0.604951 -0.597591 -0.588660 -0.552248 -0.536683 -0.513014 -0.497692 -0.490006 -0.468835 -0.452170 -0.440329 -0.438227 -0.434914 -0.422240 -0.416463 -0.411819 -0.401702 -0.397500 -0.391183 -0.373965 -0.369051 -0.362816 -0.359734 -0.345968 -0.343725 -0.338096 -0.317100 -0.313526 -0.301554 -0.294805 -0.291909 -0.288757 -0.284104 -0.273160 -0.270160 -0.244398 -0.233323 -0.231683 -0.213026 -0.204079 -0.185890 -0.067135 -0.058734 -0.029381 -0.009691 -0.003326 0.028374 0.048754 0.063634 0.065998 0.074606 0.091324 0.091896 0.099372 0.099993 0.105800 0.114009 0.119246 0.125909 0.129351 0.141145 0.145263 0.147022 0.151135 0.156532 0.167440 0.172096 0.180691 0.182575 0.185220 0.195630 0.198429 0.201903 0.216324 0.224811 0.230763 0.234547 0.240296 0.242704 0.255302 0.260486 0.266096 0.268081 0.271872 0.279963 0.282885 0.290797 0.293214 0.309256 0.314634 0.316046 0.324313 0.327452 0.335495 0.340579 0.343211 0.348486 0.352739 0.364463 0.371760 0.385427 0.389798 0.396741 0.405937 0.414033 0.421505 0.435857 0.446409 0.448867 0.457158 0.466960 0.468782 0.484544 0.486469 0.489893 0.496419 0.515319 0.525820 0.534633 0.550744 0.562926 0.581406 0.583567 0.598077 0.600740 0.611923 0.631170 0.637883 0.642103 0.654199 0.675242 0.686906 0.698070 0.712773 0.724177 0.753333 0.776664 0.784292 0.784670 0.800361 0.812832 0.822142 0.838725 0.863620 0.873217 0.890129 0.913530 0.918838 0.923813 0.940430 0.943816 0.952785 0.976480 1.011122 1.016821 1.029810 1.048059 1.054557 1.058837 1.075415 1.084134 1.106575 1.120059 1.124842 1.142158 1.164076 1.178537 1.195892 1.226766 1.256099 1.279024 1.290583 1.316426 1.333417 1.384906 1.423004 1.467378 1.487008 1.548511 1.553612 1.651862 5.119183 5.149136 5.275869 7.459184 22.359206 22.385281 22.439452 22.482553 22.495464 22.561856 22.591126 22.601280 22.620458 22.639018 22.666689 22.733872 31.452720 31.489146 31.531426 31.544064 31.567381 41.439694 41.507571 191.717395</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">121.096009 29.116318 29.117152 22.044631 22.046014 22.045709 22.046098 22.047140 15.957655 15.958485 15.954913 15.953021 15.955157 15.958177 15.954853 15.951254 15.960373 15.957566 15.957281 15.957253 18.393216 17.453061 17.461470 17.473386 2.512641 1.783190 2.856052 1.858706 1.975503 1.954125 2.049638 1.872829 1.399453 1.838118 1.595838 1.910772 1.340076 1.616280 1.674664 1.820339 1.826479 1.663888 1.467884 1.368281 1.665435 1.489853 1.667471 1.633714 1.473951 1.186542 1.155758 2.155720 1.352747 1.259492 1.360735 1.251543 1.203462 1.528735 1.411595 1.544912 1.183850 2.262846 1.060225 1.116295 1.325589 1.981955 1.305445 1.246330 1.215118 2.403194 1.959206 1.476895 2.359887 1.738653 1.960575 1.855813 1.980237 1.724340 1.829363 2.286961 1.952582 2.063914 1.955296 2.411796 1.797686 1.427709 1.358446 1.068446 1.242793 1.128128 1.999620 1.477980 1.493293 1.346186 1.130106 1.226571 1.175495 1.536981 2.366944 1.354094 1.071158 1.258859 1.868949 1.763469 1.563465 1.501782 1.377371 1.560292 1.159638 1.360775 1.514132 1.953122 1.726800 1.594498 1.417760 1.493420 1.427303 1.964461 1.201951 1.379559 1.368859 1.436110 1.524166 1.667169 1.361474 1.364070 1.350387 1.607200 1.530150 1.718969 1.603188 1.742742 1.768393 2.111790 1.711940 2.010063 2.116984 2.089982 2.303810 2.216313 2.006263 2.101963 2.278428 2.568354 2.536780 2.352304 1.964146 2.071104 2.310288 3.128733 3.107731 2.672502 1.831257 2.045511 2.055591 2.202814 3.148725 2.103380 2.537552 2.421441 2.788028 2.642902 2.541315 2.192903 2.373031 2.139791 2.519974 2.265834 2.048922 2.308257 2.122831 2.546417 2.281015 2.771070 2.539308 2.544923 2.891178 2.686773 2.628259 2.848437 2.688027 2.593802 2.764160 2.894348 3.049369 3.044511 2.917193 3.121481 2.892002 2.693981 2.877052 2.972691 2.861527 2.732931 2.623765 2.615593 2.854505 2.567134 2.708452 2.604376 2.684204 2.693414 2.875690 2.945008 2.606999 2.799386 2.896160 2.776919 2.751999 2.911278 3.485754 3.180564 4.038292 3.954442 3.797912 4.246488 4.704276 5.137124 13.837260 13.875348 13.869648 29.782419 57.405365 57.404928 57.404159 57.414763 57.398139 57.401835 57.388781 57.402909 57.397441 57.390543 57.372241 57.394792 80.072048 80.071820 80.070358 80.070970 80.068854 105.854871 105.843935 495.283596</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.283398125031D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3352.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T08:28:38.000+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="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.370067 -0.419103 -0.187100 -0.181443 -0.043388 -0.069000 -0.065712 -0.567915 -0.411395 -0.014949 -0.418309 -0.727201 -0.728709 0.159592 0.074425 -0.233365 -0.347055 -0.056078 -0.741309 0.222047 0.233121 0.220882 0.207804 0.227918 0.260156 0.220481 0.223698 0.210662 0.220289 0.226053 0.215620 0.270506 0.314350 0.311678 0.319807 0.320474 0.382402</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-14.00400 -14.00324 -13.99945 -10.05057 -10.01167 -9.98118 -9.97714 -9.96518 -9.94948 -9.94469 -9.93426 -9.91412 -9.90501 -9.89100 -9.88888 -7.70246 -5.72578 -5.72038 -5.71187 -1.02499 -0.95516 -0.94620 -0.91692 -0.84144 -0.83017 -0.81349 -0.74424 -0.74156 -0.70056 -0.68236 -0.65521 -0.62119 -0.60495 -0.59759 -0.58866 -0.55225 -0.53668 -0.51301 -0.49769 -0.49001 -0.46884 -0.45217 -0.44033 -0.43823 -0.43491 -0.42224 -0.41646 -0.41182 -0.40170 -0.39750 -0.39118 -0.37396 -0.36905 -0.36282 -0.35973 -0.34597 -0.34373 -0.33810 -0.31710 -0.31353 -0.30155 -0.29480 -0.29191 -0.28876 -0.28410 -0.27316 -0.27016 -0.24440 -0.23332 -0.23168 -0.21303 -0.20408 -0.18589</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.06714 -0.05873 -0.02938 -0.00969 -0.00333 0.02837 0.04875 0.06363 0.06600 0.07461 0.09132 0.09190 0.09937 0.09999 0.10580 0.11401 0.11925 0.12591 0.12935 0.14114 0.14526 0.14702 0.15114 0.15653 0.16744 0.17210 0.18069 0.18257 0.18522 0.19563 0.19843 0.20190 0.21632 0.22481 0.23076 0.23455 0.24030 0.24270 0.25530 0.26049 0.26610 0.26808 0.27187 0.27996 0.28289 0.29080 0.29321 0.30926 0.31463 0.31605 0.32431 0.32745 0.33550 0.34058 0.34321 0.34849 0.35274 0.36446 0.37176 0.38543 0.38980 0.39674 0.40594 0.41403 0.42150 0.43586 0.44641 0.44887 0.45716 0.46696 0.46878 0.48454 0.48647 0.48989 0.49642 0.51532 0.52582 0.53463 0.55074 0.56293 0.58141 0.58357 0.59808 0.60074 0.61192 0.63117 0.63788 0.64210 0.65420 0.67524 0.68691 0.69807 0.71277 0.72418 0.75333 0.77666 0.78429 0.78467 0.80036 0.81283 0.82214 0.83872 0.86362 0.87322 0.89013 0.91353 0.91884 0.92381 0.94043 0.94382 0.95278 0.97648 1.01112 1.01682 1.02981 1.04806 1.05456 1.05884 1.07541 1.08413 1.10657 1.12006 1.12484 1.14216 1.16408 1.17854 1.19589 1.22677 1.25610 1.27902 1.29058 1.31643 1.33342 1.38491 1.42300 1.46738 1.48701 1.54851 1.55361 1.65186 5.11918 5.14914 5.27587 7.45918 22.35921 22.38528 22.43945 22.48255 22.49546 22.56186 22.59113 22.60128 22.62046 22.63902 22.66669 22.73387 31.45272 31.48915 31.53143 31.54406 31.56738 41.43969 41.50757 191.71740</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-88.10177 -18.81799 -18.77670 -14.06430 -14.01892 -14.00400 -14.00324 -13.99945 -10.05057 -10.01167 -9.98118 -9.97714 -9.96518 -9.94948 -9.94469 -9.93426 -9.91412 -9.90501 -9.89100 -9.88888 -7.70246 -5.72578 -5.72038 -5.71187 -1.02499 -0.95516 -0.94620 -0.91692 -0.84144 -0.83017 -0.81349 -0.74424 -0.74156 -0.70056 -0.68236 -0.65521 -0.62119 -0.60495 -0.59759 -0.58866 -0.55225 -0.53668 -0.51301 -0.49769 -0.49001 -0.46884 -0.45217 -0.44033 -0.43823 -0.43491 -0.42224 -0.41646 -0.41182 -0.40170 -0.39750 -0.39118 -0.37396 -0.36905 -0.36282 -0.35973 -0.34597 -0.34373 -0.33810 -0.31710 -0.31353 -0.30155 -0.29480 -0.29191 -0.28876 -0.28410 -0.27316 -0.27016 -0.24440 -0.23332 -0.23168 -0.21303 -0.20408 -0.18589 -0.06714 -0.05873 -0.02938 -0.00969 -0.00333 0.02837 0.04875 0.06363 0.06600 0.07461 0.09132 0.09190 0.09937 0.09999 0.10580 0.11401 0.11925 0.12591 0.12935 0.14114 0.14526 0.14702 0.15114 0.15653 0.16744 0.17210 0.18069 0.18257 0.18522 0.19563 0.19843 0.20190 0.21632 0.22481 0.23076 0.23455 0.24030 0.24270 0.25530 0.26049 0.26610 0.26808 0.27187 0.27996 0.28289 0.29080 0.29321 0.30926 0.31463 0.31605 0.32431 0.32745 0.33550 0.34058 0.34321 0.34849 0.35274 0.36446 0.37176 0.38543 0.38980 0.39674 0.40594 0.41403 0.42150 0.43586 0.44641 0.44887 0.45716 0.46696 0.46878 0.48454 0.48647 0.48989 0.49642 0.51532 0.52582 0.53463 0.55074 0.56293 0.58141 0.58357 0.59808 0.60074 0.61192 0.63117 0.63788 0.64210 0.65420 0.67524 0.68691 0.69807 0.71277 0.72418 0.75333 0.77666 0.78429 0.78467 0.80036 0.81283 0.82214 0.83872 0.86362 0.87322 0.89013 0.91353 0.91884 0.92381 0.94043 0.94382 0.95278 0.97648 1.01112 1.01682 1.02981 1.04806 1.05456 1.05884 1.07541 1.08413 1.10657 1.12006 1.12484 1.14216 1.16408 1.17854 1.19589 1.22677 1.25610 1.27902 1.29058 1.31643 1.33342 1.38491 1.42300 1.46738 1.48701 1.54851 1.55361 1.65186 5.11918 5.14914 5.27587 7.45918 22.35921 22.38528 22.43945 22.48255 22.49546 22.56186 22.59113 22.60128 22.62046 22.63902 22.66669 22.73387 31.45272 31.48915 31.53143 31.54406 31.56738 41.43969 41.50757 191.71740</array>
                        <matrix cols="242"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">0.74110 1.22725 0.97906 1.00639 1.09543 0.86497 1.78826 1.79538 1.81020 0.21224 0.21110 0.20897 0.57163 0.66441 0.85072 0.28532 0.48031 0.88586 1.13238 0.85937 0.95495 0.89113 1.00856 1.16860 1.26424 0.22194 0.40295 0.51325 1.13256 0.85913 0.98090 0.85218 1.28246 1.07415 1.01218 0.41775 0.23059 0.37217 1.15921 0.83097 0.82921 0.71587 0.97924 0.97819 1.12565 0.09295 0.04616 0.41423 1.15985 0.83023 0.89168 0.77154 0.98320 1.03564 0.87749 0.02699 0.18465 0.28801 1.15964 0.83045 0.87644 0.72467 1.04576 0.97468 0.93892 0.16075 0.04097 0.31363 1.15962 0.83047 0.86995 0.74414 1.07100 0.96542 0.92750 0.19113 -0.01814 0.32392 1.15905 0.83137 0.82136 0.72380 1.00352 0.95094 1.20307 0.17877 0.18410 0.53472 1.17432 0.81420 0.72629 0.62556 0.87424 0.92411 0.85477 0.07969 0.21824 0.10703 1.17436 0.81420 0.72404 0.55737 0.84736 0.85079 0.90137 0.04229 -0.00590 0.11325 1.17429 0.81424 0.73276 0.66426 0.75470 0.96294 0.92483 0.06348 0.20340 0.12008 1.17426 0.81435 0.72468 0.69670 0.90331 0.89256 0.90536 0.20615 0.18504 0.21299 1.17426 0.81435 0.72458 0.69862 0.91881 0.87647 0.90720 0.22983 0.15341 0.21600 1.17428 0.81405 0.76926 0.24942 0.87102 0.89198 0.83020 0.05617 -0.03292 0.20943 1.17420 0.81397 0.75138 0.37225 0.91216 0.85081 0.87904 -0.16842 0.09848 0.22903 1.17440 0.81419 0.77737 0.43815 0.88753 0.85871 0.82377 0.11313 0.12791 0.22455 1.17441 0.81393 0.74672 0.70091 0.89964 0.88272 0.77508 0.06701 0.02604 0.24835 1.17442 0.81430 0.78147 0.23698 0.87178 0.86032 0.79722 0.30532 0.01509 0.19128 1.17424 0.81418 0.71954 0.79747 0.82454 0.88079 0.97639 0.08819 0.13632 0.28380 1.17468 0.81394 0.80799 0.23352 0.87994 0.82523 0.71423 0.09837 0.07127 0.16344 0.51289 0.25630 0.51404 0.27339 0.51692 0.27473 0.51487 0.25694 0.51142 0.23020 0.51107 0.27302 0.51070 0.26976 0.51204 0.27946 0.51089 0.27362 0.51072 0.26797 0.51197 0.27725 0.51248 0.22054 0.49936 0.18956 0.49933 0.18937 0.48916 0.18162 0.48935 0.18203 0.47181 0.14452</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.321399 -0.417361 -0.214077 -0.171677 -0.049271 -0.065915 -0.065013 -0.590698 -0.398445 -0.019119 -0.414965 -0.715412 -0.713530 0.167098 0.087092 -0.239708 -0.334813 -0.048175 -0.695457 0.217375 0.230814 0.212573 0.208348 0.228187 0.258382 0.215908 0.219537 0.208500 0.215492 0.221311 0.210776 0.266978 0.311073 0.311301 0.329216 0.328615 0.383665</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.53441936e+00 -1.82640808e+00 -1.21940935e-02</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">-3.9001 -4.6423 -0.0310</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0632</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.9214 -124.5142 -126.3545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.6361 -1.0104 0.9026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.6753 -6.9175 -8.7578 -19.6361 -1.0104 0.9026</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.9734 -95.2216 4.8419 -47.9443 -65.4674 -13.8873 -2.6493 -6.2237 8.5589 1.2643</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9421.8116 -1333.7962 -296.8849 -439.2138 -24.3168 -139.5458 -9.6018 57.3174 6.8812 -2336.8378 -1880.0575 -330.0793 41.2143 35.0361 -12.6863</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">-1288.555594</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.587E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.252E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.6542028,-5.1429926,-6.5112102,-14.5989588,-0.7512015,0.671051</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17N5O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5344194 -1.8264081 -0.0121941</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.09805404"
                        y3="1.14342095"
                        z3="-0.09841476">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000052776 0.000151306 0.000016166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003165 0.000080106 -0.000031458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000173 -0.000125062 -0.000035039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000029430 0.000172414 -0.000040322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000057193 0.000094212 0.000046068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000082706 0.000042659 0.000006542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000060211 0.000250835 0.000007664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000046507 0.000000821 -0.000112341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019134 0.000022233 -0.000008140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015487 -0.000009371 0.000045351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008257 -0.000054299 0.000013189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005427 0.000001918 0.000010375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005933 -0.000015992 0.000002096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015622 -0.000146943 0.000030277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000158287 0.000043360 -0.000038974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000102080 -0.000133851 0.000041386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000246681 -0.000292149 -0.000045462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000099187 -0.000084869 0.000063559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000237279 -0.000134213 -0.000062301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000113205 0.000057493 0.000159693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010240 0.000016775 -0.000002815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004042 -0.000005030 -0.000001597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000024774 0.000008367 -0.000032799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006819 0.000005729 -0.000000799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015326 -0.000024350 0.000015910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004340 -0.000026187 0.000022003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000028761 0.000015164 0.000004205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000020890 0.000001400 -0.000042838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000031771 0.000010906 -0.000011791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000018524 0.000029613 0.000004938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005749 -0.000008099 -0.000048588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000051809 0.000012587 -0.000005335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000046547 0.000012660 -0.000006597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000023996 0.000013035 0.000012531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000625 0.000004565 0.000017550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010500 0.000012455 0.000004852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003381 -0.000000199 0.000002839</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="6.60148222"
                        y3="-0.85515574"
                        z3="-0.50335035"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.09061445"
                        y3="1.41338209"
                        z3="-0.45306477"/>
                  <atom elementType="N"
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                        x3="-1.90254231"
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                        z3="0.48579151"/>
                  <atom elementType="N"
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                        x3="-0.04393283"
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                        x3="-0.82254057"
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                  <atom elementType="N"
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                        x3="1.62142218"
                        y3="-1.1836714"
                        z3="0.10783061"/>
                  <atom elementType="N"
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                        x3="0.55538514"
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                        z3="0.26708122"/>
                  <atom elementType="C"
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                        x3="-3.97252365"
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                        z3="-0.81865045"/>
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                        x3="-5.47649459"
                        y3="-0.06600394"
                        z3="-0.79585286"/>
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                        x3="-3.31864225"
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                        z3="0.57851145"/>
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                        x3="-6.36226803"
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                        z3="-0.12609234"/>
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                        x3="-5.71271503"
                        y3="-1.45616908"
                        z3="-0.15519896"/>
                  <atom elementType="C"
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                        x3="-0.814225"
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                        z3="0.40574181"/>
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                        x3="0.43739055"
                        y3="-1.88988213"
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                        x3="4.30368139"
                        y3="-0.29804651"
                        z3="-0.2214799"/>
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                        x3="5.71141607"
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                        y3="1.09770271"
                        z3="0.95768219"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.76228812"
                        y3="-1.77556643"
                        z3="-0.29279544"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.05989627"
                        y3="-2.22444682"
                        z3="-0.60979089"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.51443723"
                        y3="-1.44280146"
                        z3="0.93311182"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.01879038"
                        y3="3.04017206"
                        z3="0.47350056"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.02175452"
                        y3="-0.94288835"
                        z3="-1.0686345"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.23372868"
                        y3="-0.91445721"
                        z3="0.68866968"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.47548238"
                        y3="-3.68138096"
                        z3="0.17173143"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.2794343"
                        y3="-3.83093882"
                        z3="0.37482649"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.52672036"
                        y3="-0.50558129"
                        z3="-0.61900922"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.22569999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N5O2S/c1-7(2)3-4-17-6-14-9-10(17)15-12(13)16-11(9)20-5-8(18)19/h6-7,18H,3-5,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,19,16,10,20,15,14,17,18,8,5,6,7,4,2,3,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s10;s4s6;s5s14;s4s5;s1s7s15;s6s7s8;s1;s2s3s19;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s19;s19;s8;s8;s2;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243163</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N5O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.09805"
                        y3="1.14342"
                        z3="-0.09842"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.60148"
                        y3="-0.85516"
                        z3="-0.50335"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.09061"
                        y3="1.41338"
                        z3="-0.45307"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.90254"
                        y3="0.85708"
                        z3="0.48579"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.04393"
                        y3="2.19772"
                        z3="0.25528"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.82254"
                        y3="-1.36371"
                        z3="0.38397"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.62142"
                        y3="-1.18367"
                        z3="0.10783"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.55539"
                        y3="-3.26236"
                        z3="0.26708"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.97252"
                        y3="0.32872"
                        z3="-0.81865"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.47649"
                        y3="-0.0660"
                        z3="-0.79585"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.31864"
                        y3="0.45659"
                        z3="0.57851"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.36227"
                        y3="1.01393"
                        z3="-0.12609"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.71272"
                        y3="-1.45617"
                        z3="-0.1552"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.81423"
                        y3="-0.00602"
                        z3="0.36568"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.33208"
                        y3="0.84116"
                        z3="0.22793"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.37801"
                        y3="2.16302"
                        z3="0.40574"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.57455"
                        y3="0.17212"
                        z3="0.09406"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.43739"
                        y3="-1.88988"
                        z3="0.25371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.30368"
                        y3="-0.29805"
                        z3="-0.22148"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.71142"
                        y3="0.22651"
                        z3="-0.39975"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.40596"
                        y3="-0.42851"
                        z3="-1.39454"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.85872"
                        y3="1.29339"
                        z3="-1.35262"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.78696"
                        y3="-0.1349"
                        z3="-1.85955"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.84491"
                        y3="1.20566"
                        z3="1.19635"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.34789"
                        y3="-0.51076"
                        z3="1.10814"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.20081"
                        y3="2.00837"
                        z3="-0.58343"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.43334"
                        y3="0.7620"
                        z3="-0.23437"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.15474"
                        y3="1.0977"
                        z3="0.95768"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.76229"
                        y3="-1.77557"
                        z3="-0.2928"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.0599"
                        y3="-2.22445"
                        z3="-0.60979"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.51444"
                        y3="-1.4428"
                        z3="0.93311"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.01879"
                        y3="3.04017"
                        z3="0.4735"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.02175"
                        y3="-0.94289"
                        z3="-1.06863"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.23373"
                        y3="-0.91446"
                        z3="0.68867"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.47548"
                        y3="-3.68138"
                        z3="0.17173"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.27943"
                        y3="-3.83094"
                        z3="0.37483"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.52672"
                        y3="-0.50558"
                        z3="-0.61901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C12H17N5O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.22569999999985</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/C12H17N5O2S/c1-7(2)3-4-17-6-14-9-10(17)15-12(13)16-11(9)20-5-8(18)19/h6-7,18H,3-5,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,19,16,10,20,15,14,17,18,8,5,6,7,4,2,3,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s10;s4s6;s5s14;s4s5;s1s7s15;s6s7s8;s1;s2s3s19;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s19;s19;s8;s8;s2;/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-16796.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=000243163-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">000243163</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000291 0.000073 0.041692 0.014096</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.038705e-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">1615.4440351933</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.098054"
                                 y3="1.143421"
                                 z3="-0.098415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.601482"
                                 y3="-0.855156"
                                 z3="-0.50335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.090614"
                                 y3="1.413382"
                                 z3="-0.453065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.902542"
                                 y3="0.857079"
                                 z3="0.485792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.043933"
                                 y3="2.197715"
                                 z3="0.255282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.822541"
                                 y3="-1.363713"
                                 z3="0.383974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.621422"
                                 y3="-1.183671"
                                 z3="0.107831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.555385"
                                 y3="-3.262361"
                                 z3="0.267081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.972524"
                                 y3="0.328723"
                                 z3="-0.81865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.476495"
                                 y3="-0.066004"
                                 z3="-0.795853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.318642"
                                 y3="0.456592"
                                 z3="0.578511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.362268"
                                 y3="1.013933"
                                 z3="-0.126092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.712715"
                                 y3="-1.456169"
                                 z3="-0.155199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.814225"
                                 y3="-0.006017"
                                 z3="0.36568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.332076"
                                 y3="0.841161"
                                 z3="0.227932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.378006"
                                 y3="2.163019"
                                 z3="0.405742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.574546"
                                 y3="0.17212"
                                 z3="0.094064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.437391"
                                 y3="-1.889882"
                                 z3="0.253712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.303681"
                                 y3="-0.298047"
                                 z3="-0.22148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.711416"
                                 y3="0.226514"
                                 z3="-0.399754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.405958"
                                 y3="-0.428511"
                                 z3="-1.394544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.858717"
                                 y3="1.29339"
                                 z3="-1.352622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.786958"
                                 y3="-0.134899"
                                 z3="-1.85955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.844905"
                                 y3="1.205659"
                                 z3="1.196347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.34789"
                                 y3="-0.510764"
                                 z3="1.108137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.200812"
                                 y3="2.008374"
                                 z3="-0.583433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.433337"
                                 y3="0.761995"
                                 z3="-0.234365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.15474"
                                 y3="1.097703"
                                 z3="0.957682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.762288"
                                 y3="-1.775566"
                                 z3="-0.292795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.059896"
                                 y3="-2.224447"
                                 z3="-0.609791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.514437"
                                 y3="-1.442801"
                                 z3="0.933112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.01879"
                                 y3="3.040172"
                                 z3="0.473501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.021755"
                                 y3="-0.942888"
                                 z3="-1.068634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.233729"
                                 y3="-0.914457"
                                 z3="0.68867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.475482"
                                 y3="-3.681381"
                                 z3="0.171731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.279434"
                                 y3="-3.830939"
                                 z3="0.374826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.52672"
                                 y3="-0.505581"
                                 z3="-0.619009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N5O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.22569999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N5O2S/c1-7(2)3-4-17-6-14-9-10(17)15-12(13)16-11(9)20-5-8(18)19/h6-7,18H,3-5,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,19,16,10,20,15,14,17,18,8,5,6,7,4,2,3,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s10;s4s6;s5s14;s4s5;s1s7s15;s6s7s8;s1;s2s3s19;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.053676 0.000000 3.025570 2.325893 0.000000 5.042742 8.730898 8.067309 0.000000 3.332975 7.352352 6.224918 2.303230 0.000000 4.678620 7.494137 7.496973 2.471576 3.647816 0.000000 2.763754 5.028167 5.199324 4.089723 3.772124 2.466095 0.000000 5.099967 6.553128 7.281479 4.801981 5.492882 2.348874 2.341527 0.000000 7.153708 10.644745 10.128025 2.503109 4.481103 3.772670 5.868384 5.880192 0.000000 8.687463 12.107264 11.666366 3.907408 5.978465 4.973462 7.241978 6.908698 1.555075 0.000000 6.488756 10.064788 9.513869 1.474560 3.722863 3.095460 5.226494 5.379190 1.547892 2.611190 0.000000 9.461249 13.103230 12.463577 4.504238 6.439576 6.049954 8.283930 8.142186 2.580703 1.549012 3.173445 0.000000 9.186443 12.333770 12.150787 4.503266 6.756808 4.920677 7.343909 6.536798 2.579587 1.548805 3.150963 2.554246 0.000000 4.103964 7.514583 7.096608 1.394201 2.337086 1.357845 2.717670 3.534025 3.389623 4.805155 2.555662 5.662413 5.135120 0.000000 2.801517 6.535879 5.826831 2.249503 1.407966 2.493784 2.403494 4.109780 4.459541 5.967460 3.687620 6.705925 6.477964 1.432023 0.000000 4.618319 8.579514 7.555117 1.409619 1.342979 3.570274 4.503960 5.761248 3.405187 4.817674 2.589944 5.142579 5.674758 2.241466 2.168711 0.000000 1.817017 5.165490 4.715395 3.565496 2.597788 2.861618 1.356671 3.586681 5.623838 7.110966 4.925333 7.984368 7.471120 2.410754 1.417487 3.574687 0.000000 4.050191 6.296016 6.585592 3.615929 4.115838 1.371587 1.386342 1.377607 5.051685 6.277114 4.440633 7.403496 6.178925 2.264515 2.733194 4.443511 2.360182 0.000000 1.883218 2.381115 2.485106 6.352303 5.035661 5.270709 2.843816 4.803704 8.321359 9.799775 7.701251 10.746760 10.083344 5.159748 4.156129 6.223489 2.787257 4.208081 0.000000 2.785890 1.404621 1.247112 7.691174 6.118721 6.770203 4.355952 6.261116 9.693535 11.198742 9.085807 12.102428 11.549978 6.574492 5.450604 7.393158 4.166594 5.720270 1.512833 0.000000 6.815651 10.056098 9.719251 2.729224 4.574079 3.272884 5.301127 5.146255 1.107273 2.185627 2.164250 3.525533 2.813038 3.161324 4.268184 3.750953 5.232794 4.429863 7.799464 9.194845 0.000000 7.070515 10.712296 9.990635 2.719697 4.237421 4.392531 6.188754 6.546954 1.108450 2.185212 2.172829 2.801828 3.525791 3.729605 4.501712 3.162598 5.733279 5.583017 8.392669 9.676447 1.780924 0.000000 9.147630 12.483249 12.060352 4.644711 6.549499 5.584695 7.736576 7.384368 2.142566 1.110218 3.519458 2.157701 2.157795 5.449434 6.538566 5.463592 7.622507 6.803555 10.224035 11.596302 2.443686 2.452570 0.000000 7.062929 10.782529 10.073641 2.097420 4.039451 4.049235 6.064198 6.339502 2.201253 2.871946 1.104434 2.850039 3.521465 3.367965 4.303238 2.761736 5.626160 5.367401 8.406594 9.738046 3.094495 2.550516 3.860981 0.000000 6.763305 10.084914 9.758332 2.085027 4.356530 2.762123 5.113460 4.849146 2.192582 2.890320 1.103239 3.596456 2.842922 2.688023 4.018036 3.394542 5.071987 4.118296 7.769149 9.213487 2.504705 3.093744 3.859727 1.789110 0.000000 9.351593 13.118878 12.306509 4.576445 6.216627 6.421265 8.476694 8.611052 2.800325 2.207442 3.473477 1.106409 3.524866 5.828714 6.685755 4.925631 8.017919 7.743575 10.760807 12.046159 3.795724 2.566761 2.528511 3.059782 4.164928 0.000000 10.539173 14.130240 13.541395 5.578294 7.543496 6.971628 9.267760 8.959161 3.536430 2.197745 4.205324 1.105615 2.808391 6.690481 7.779565 6.248171 9.033149 8.319797 11.784797 13.156695 4.356960 3.782960 2.481171 3.888524 4.484764 1.787296 0.000000 9.312982 12.987281 12.330392 4.285063 6.248628 5.900852 8.148350 8.031990 2.916977 2.211134 2.932277 1.106640 2.820665 5.485414 6.532774 4.925112 7.832267 7.271687 10.616831 11.975277 3.926589 3.263054 3.096993 2.324640 3.238551 1.790665 1.780024 0.000000 10.285165 13.397083 13.243571 5.581590 7.824554 5.992348 8.414121 7.488148 3.533743 2.197483 4.195283 2.822961 1.105690 6.240541 7.579473 6.707526 8.570061 7.221296 11.164400 12.633806 3.780656 4.355737 2.469368 4.429037 3.901339 3.836395 2.625440 3.191940 0.000000 8.840599 11.741977 11.729972 4.545876 6.742681 4.436621 6.799868 5.777331 2.782926 2.206139 3.410571 3.523811 1.105928 4.888629 6.258841 5.816999 7.089060 5.574741 9.567569 11.048642 2.564514 3.790753 2.541009 4.062507 2.969672 4.383966 3.833145 3.833058 1.788888 0.000000 9.051386 12.214919 12.031479 4.305268 6.605999 4.724584 7.188096 6.371588 2.929925 2.210504 2.924885 2.806470 1.106306 4.947557 6.316287 5.512723 7.318856 6.007139 9.951833 11.427288 3.300371 3.930996 3.095777 3.141810 2.365006 3.831661 3.147428 2.620067 1.780649 1.788331 0.000000 5.486970 9.509832 8.322704 2.186220 2.158104 4.564343 5.587997 6.811087 3.583111 4.818227 2.894050 4.830213 5.852985 3.277479 3.228393 1.088390 4.613216 5.512401 7.183338 8.272565 4.176792 3.125908 5.451907 2.687497 3.844271 4.435203 5.916797 4.594965 6.802890 6.175602 5.703318 0.000000 2.479362 2.642392 3.195483 6.383840 5.305277 5.074876 2.683961 4.379476 8.098641 9.542541 7.651997 10.608745 9.790696 5.130466 4.298563 6.401395 2.929836 3.936123 1.101350 2.160985 7.452632 8.196550 9.873664 8.463494 7.696540 10.651115 11.611277 10.575019 10.843932 9.183099 9.756836 7.398049 0.000000 2.478734 2.651543 3.189109 6.390096 5.307714 5.085326 2.689609 4.384131 8.435645 9.859621 7.676602 10.800818 9.996865 5.139205 4.303181 6.406440 2.933506 3.943707 1.101466 2.161028 7.933520 8.633026 10.368959 8.367613 7.603938 10.910584 11.822982 10.584963 11.073264 9.474890 9.765533 7.401309 1.770271 0.000000 5.097493 5.892297 6.902639 5.666330 6.072839 3.270710 2.502786 1.015504 6.836853 7.895388 6.346016 9.141389 7.531841 4.334591 4.665182 6.508008 3.855556 2.072154 4.427220 5.791492 6.071477 7.451555 8.333467 7.296541 5.847614 9.584836 9.963712 9.037569 8.468103 6.741261 7.379018 7.581575 3.939715 3.940942 0.000000 6.031222 7.548078 8.292516 4.962288 6.034436 2.526312 3.269949 1.015782 5.689120 6.523394 5.259391 7.792597 5.953235 3.862138 4.714238 6.093878 4.420469 2.072730 5.817375 7.276894 4.947963 6.484913 6.998998 6.225335 4.580036 8.371293 8.523173 7.690933 6.833569 5.138395 5.781016 7.088530 5.378163 5.382658 1.772948 0.000000 4.754294 0.995814 2.402573 9.591059 8.086222 8.452960 5.988376 7.548808 11.531198 13.011845 10.953616 13.980554 13.281618 8.413711 7.368441 9.352309 6.032920 7.275749 3.254087 1.969610 10.960422 11.550007 13.376486 11.642067 11.010913 13.955872 15.018589 13.865022 14.349043 12.703444 13.166595 10.241226 3.560643 3.566650 6.879568 8.542936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17N5O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.99578"
                                 y3="-1.101457"
                                 z3="0.018635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.499513"
                                 y3="0.902697"
                                 z3="0.392148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.993685"
                                 y3="-1.366648"
                                 z3="0.328982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.013215"
                                 y3="-0.823154"
                                 z3="-0.492997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.148199"
                                 y3="-2.160868"
                                 z3="-0.300363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.937469"
                                 y3="1.399492"
                                 z3="-0.386691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.510568"
                                 y3="1.223463"
                                 z3="-0.14637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.437192"
                                 y3="3.30066"
                                 z3="-0.272325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.066032"
                                 y3="-0.311743"
                                 z3="0.844895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.57116"
                                 y3="0.079208"
                                 z3="0.84663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.431475"
                                 y3="-0.425596"
                                 z3="-0.562353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.46352"
                                 y3="-0.997124"
                                 z3="0.179816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.819823"
                                 y3="1.474328"
                                 z3="0.221646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.92549"
                                 y3="0.041715"
                                 z3="-0.380506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.224751"
                                 y3="-0.803621"
                                 z3="-0.266297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.484333"
                                 y3="-2.128362"
                                 z3="-0.431831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.467292"
                                 y3="-0.132515"
                                 z3="-0.143923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.322841"
                                 y3="1.927811"
                                 z3="-0.269428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.199393"
                                 y3="0.342042"
                                 z3="0.137546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.6108"
                                 y3="-0.180359"
                                 z3="0.291466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.493353"
                                 y3="0.441885"
                                 z3="1.41947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.942333"
                                 y3="-1.280766"
                                 z3="1.368682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.866858"
                                 y3="0.137927"
                                 z3="1.915133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.964464"
                                 y3="-1.170583"
                                 z3="-1.179357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.47057"
                                 y3="0.5463"
                                 z3="-1.082954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.293176"
                                 y3="-1.995121"
                                 z3="0.626053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.533595"
                                 y3="-0.748969"
                                 z3="0.305285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.270991"
                                 y3="-1.070812"
                                 z3="-0.907453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.868163"
                                 y3="1.789738"
                                 z3="0.376729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.162627"
                                 y3="2.240294"
                                 z3="0.673827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.636783"
                                 y3="1.471055"
                                 z3="-0.869409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.123801"
                                 y3="-3.006569"
                                 z3="-0.498362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.927749"
                                 y3="0.978662"
                                 z3="0.994223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.115146"
                                 y3="0.966247"
                                 z3="-0.766057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.35748"
                                 y3="3.721246"
                                 z3="-0.186161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.400479"
                                 y3="3.867964"
                                 z3="-0.363353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.427155"
                                 y3="0.554556"
                                 z3="0.491758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N5O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.22569999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N5O2S/c1-7(2)3-4-17-6-14-9-10(17)15-12(13)16-11(9)20-5-8(18)19/h6-7,18H,3-5,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,11,19,16,10,20,15,14,17,18,8,5,6,7,4,2,3,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s10;s10;s4s6;s5s14;s4s5;s1s7s15;s6s7s8;s1;s2s3s19;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8098606 0.1150240 0.1030404</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10186 LenP2D= 31783.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 242 RedAO= T EigKep= 1.29D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.13873909195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.10476287517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033976216779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.42853633369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323773458521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.18900860183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.239527731854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.52319958973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334190987892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55210269520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028903105474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55525408688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003151391675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55549007927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235992391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55552984449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039765223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55553227071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002426221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55561199254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079721831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55561212184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55561216693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55561235527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55561237700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55561237809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.55561237826</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">-1288.55561237828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1288.55561238</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283398043370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.254131810825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.066734119883e+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=439654858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197620 IEndB=      197620 NGot=   939524096 MDV=   507043571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043571 LenY=   506984566</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=  29403 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523480 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=439468309.</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= 29403 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.93D+02 1.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.11D+02 3.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.14D+00 9.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 9.57D-04 3.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.54D-07 3.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.89D-11 3.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.82D-15 6.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 538 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 198.32 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">284.632 10.271 207.303 9.417 0.568 103.027</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">449.159 17.133 452.732 25.635 0.995 167.938</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">PT2690.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T08:40:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-88.10177 -18.81799 -18.77670 -14.06430 -14.01892 -14.00400 -14.00324 -13.99944 -10.05057 -10.01167 -9.98118 -9.97713 -9.96518 -9.94948 -9.94469 -9.93426 -9.91412 -9.90501 -9.89100 -9.88888 -7.70246 -5.72578 -5.72038 -5.71186 -1.02499 -0.95516 -0.94620 -0.91692 -0.84144 -0.83017 -0.81349 -0.74423 -0.74157 -0.70056 -0.68236 -0.65521 -0.62119 -0.60495 -0.59759 -0.58866 -0.55225 -0.53668 -0.51302 -0.49769 -0.49001 -0.46884 -0.45217 -0.44033 -0.43823 -0.43491 -0.42224 -0.41646 -0.41182 -0.40170 -0.39750 -0.39118 -0.37396 -0.36905 -0.36282 -0.35973 -0.34597 -0.34372 -0.33810 -0.31710 -0.31353 -0.30155 -0.29481 -0.29191 -0.28876 -0.28410 -0.27316 -0.27016 -0.24440 -0.23332 -0.23168 -0.21303 -0.20408 -0.18589</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.06714 -0.05873 -0.02938 -0.00969 -0.00332 0.02837 0.04875 0.06363 0.06600 0.07461 0.09132 0.09190 0.09937 0.09999 0.10580 0.11401 0.11925 0.12591 0.12935 0.14115 0.14526 0.14702 0.15113 0.15653 0.16744 0.17210 0.18069 0.18258 0.18522 0.19563 0.19843 0.20190 0.21632 0.22481 0.23077 0.23455 0.24031 0.24271 0.25530 0.26049 0.26610 0.26808 0.27187 0.27996 0.28289 0.29080 0.29322 0.30926 0.31464 0.31605 0.32432 0.32746 0.33550 0.34058 0.34321 0.34849 0.35274 0.36446 0.37176 0.38542 0.38980 0.39674 0.40594 0.41404 0.42150 0.43585 0.44641 0.44887 0.45715 0.46696 0.46878 0.48454 0.48647 0.48989 0.49642 0.51532 0.52582 0.53464 0.55074 0.56293 0.58140 0.58357 0.59808 0.60074 0.61192 0.63117 0.63788 0.64210 0.65420 0.67524 0.68691 0.69807 0.71278 0.72418 0.75334 0.77666 0.78429 0.78467 0.80036 0.81283 0.82214 0.83873 0.86362 0.87322 0.89013 0.91353 0.91884 0.92381 0.94043 0.94382 0.95279 0.97648 1.01112 1.01682 1.02981 1.04806 1.05456 1.05884 1.07542 1.08414 1.10658 1.12006 1.12484 1.14216 1.16408 1.17854 1.19589 1.22676 1.25610 1.27903 1.29059 1.31642 1.33342 1.38490 1.42300 1.46738 1.48701 1.54851 1.55361 1.65187 5.11918 5.14914 5.27587 7.45918 22.35921 22.38528 22.43945 22.48255 22.49546 22.56185 22.59113 22.60128 22.62046 22.63901 22.66668 22.73387 31.45272 31.48914 31.53143 31.54406 31.56738 41.43969 41.50757 191.71740</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.321390 -0.417362 -0.214079 -0.171704 -0.049277 -0.065928 -0.065023 -0.590701 -0.398475 -0.019276 -0.414949 -0.715315 -0.713489 0.167125 0.087102 -0.239687 -0.334786 -0.048179 -0.695474 0.217379 0.230829 0.212585 0.208383 0.228182 0.258384 0.215894 0.219526 0.208490 0.215490 0.221316 0.210785 0.266977 0.311072 0.311301 0.329217 0.328615 0.383664</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O N N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.321390 -0.033698 -0.214079 -0.171704 -0.049277 -0.065928 -0.065023 0.067131 0.044938 0.189106 0.071617 -0.071405 -0.065898 0.167125 0.087102 0.027290 -0.334786 -0.048179 -0.073101 0.217379</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.53873813e+00 1.82218278e+00 4.98636249e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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         </module>
      </module>
   </module>
</module>
