<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.1729"
                        y3="-2.1219"
                        z3="-0.5290"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.8288"
                        y3="-0.3045"
                        z3="0.0432"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.7404"
                        y3="0.5157"
                        z3="-0.2097"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0387"
                        y3="-1.3326"
                        z3="-0.2934"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1353"
                        y3="-0.2936"
                        z3="-0.1862"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2058"
                        y3="-0.4866"
                        z3="-0.1233"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5819"
                        y3="0.9901"
                        z3="0.0203"/>
                  <atom elementType="C" id="a8" x3="0.8598" y3="0.8713" z3="0.0591"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5031"
                        y3="-0.4870"
                        z3="-0.2670"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4032"
                        y3="2.0978"
                        z3="0.1484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5260"
                        y3="-0.9015"
                        z3="-0.1317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8431"
                        y3="1.8302"
                        z3="0.2356"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3307"
                        y3="0.6298"
                        z3="-0.1378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7862"
                        y3="1.9093"
                        z3="0.0679"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5170"
                        y3="0.0655"
                        z3="0.0461"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1791"
                        y3="1.4177"
                        z3="0.2279"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3778"
                        y3="-2.7101"
                        z3="1.1750"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.1105"
                        y3="-1.6895"
                        z3="-0.1455"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.1101"
                        y3="-2.0670"
                        z3="0.5141"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0424"
                        y3="-1.8089"
                        z3="-1.2783"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9977"
                        y3="3.0914"
                        z3="0.3074"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7170"
                        y3="-1.9576"
                        z3="-0.2765"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5978"
                        y3="2.8775"
                        z3="0.3771"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.4389"
                        y3="2.7741"
                        z3="0.1673"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9646"
                        y3="2.1571"
                        z3="0.3648"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.1621"
                        y3="-0.3924"
                        z3="-0.3531"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.3231"
                        y3="1.3363"
                        z3="-0.1110"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4139"
                        y3="-2.7295"
                        z3="1.6901"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.7885"
                        y3="-3.7228"
                        z3="1.1602"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.0663"
                        y3="-2.0597"
                        z3="1.7212"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.7065"
                        y3="-2.2978"
                        z3="0.6710"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.1991"
                        y3="-1.8044"
                        z3="-0.1200"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.7758"
                        y3="-2.0386"
                        z3="-1.1282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.2315999999999</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/C15H15NOS/c1-17-10-3-4-11-9(7-10)8-13-12(11)5-6-14(16)15(13)18-2/h3-7H,8,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,12,10,14,11,4,6,15,8,7,5,13,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33SONCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s5;s7;s6;s8;s3s9;s10s13;s2s11;s12s15;s1;s2;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;s18;s18;s18;/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-14874.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=000178953.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 17 15 18 13 26 27 5 6 19 20 7 9 8 11 8 10 12 13 14 21 15 22 16 23 14 24 16 25 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7861 1.8143 1.363 1.4259 1.4161 1.0115 1.0113 1.5144 1.5144 1.0938 1.094 1.4131 1.3838 1.4131 1.3839 1.4471 1.3849 1.3847 1.396 1.3981 1.0849 1.396 1.083 1.3983 1.0849 1.4057 1.088 1.4056 1.0874 1.0931 1.0929 1.0933 1.0954 1.0949 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 15 13 13 26 5 5 5 6 6 19 4 4 7 4 4 8 5 5 8 6 6 7 1 1 5 7 7 14 6 6 15 8 8 16 3 3 9 10 10 13 2 2 11 12 12 15 1 1 1 28 28 29 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">17 18 26 27 27 6 19 20 19 20 20 7 9 9 8 11 11 8 10 10 7 12 12 5 13 13 14 21 21 15 22 22 16 23 23 9 14 14 13 24 24 11 16 16 15 25 25 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">101.6154 117.007 119.6411 120.2154 120.1417 101.7612 111.1675 111.0977 110.2298 110.3103 111.8429 110.4883 128.0042 121.5075 110.4932 128.0094 121.4974 108.633 120.5226 130.8444 108.6243 120.531 130.8446 120.4759 121.5692 117.9549 118.2596 121.6306 120.1098 117.9547 117.4799 124.5655 118.2611 121.6372 120.1017 121.3981 117.7988 120.8031 120.9522 118.7503 120.2975 119.6644 119.5246 120.8109 120.9449 119.2688 119.7864 110.4116 109.277 110.3323 108.7424 109.2959 108.744 111.5853 107.1731 111.5899 106.9204 112.2764 106.9338</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">17 17 9 9 9 18 18 15 15 15 26 26 27 27 6 6 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 5 5 10 10 5 5 8 8 6 6 7 7 1 1 5 5 7 7 21 21 6 6 22 22 8 8 23 23 3 3 9 9 2 2 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 9 17 17 17 15 15 18 18 18 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 13 28 29 30 11 16 31 32 33 9 14 9 14 7 9 7 9 7 9 8 11 8 11 8 11 8 10 8 10 1 13 1 13 7 12 7 12 15 22 15 22 6 12 6 12 14 21 14 21 16 23 16 23 3 14 3 14 13 24 13 24 2 16 2 16 15 25 15 25 10 24 10 24 12 25 12 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">89.9993 -90.0054 -60.3755 -179.9366 60.5488 -0.0195 -179.9993 -63.2528 -179.9878 63.2587 0.3002 -179.7435 179.8205 -0.2233 -0.005 -179.997 117.3419 -62.65 -117.4149 62.5932 0.0075 179.9884 -118.0148 61.9661 117.9843 -62.0348 0.001 -179.9851 179.9936 0.0075 -0.0221 179.9824 179.9868 -0.0087 -0.0073 179.9894 -179.9897 0.007 -179.9936 0.0148 -0.0146 179.9938 0.0039 -179.9924 179.988 -0.0083 0.0011 179.9971 -179.9815 0.0146 0.0052 179.999 -179.9989 -0.0051 -0.0389 -179.9938 179.9566 0.0016 -0.0081 -179.9901 179.9958 0.0138 -179.9694 0.0101 0.0215 -179.9989 -0.0096 179.9847 179.9965 -0.0092 -179.9497 0.0321 0.0068 179.9886 179.9815 -0.0128 0.0019 -179.9923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8961 LenP2D= 29050.</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= 218 RedAO= T EigKep= 1.99D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 9 out of a maximum of 182</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00228 0.00523 0.00897 0.01087 0.01349 0.01377 0.01551 0.01672 0.01748 0.01858 0.01932 0.02011 0.02047 0.02060 0.02063 0.02093 0.02114 0.02179 0.02206 0.02209 0.02218 0.02229 0.02279 0.03276 0.04862 0.06668 0.08502 0.09254 0.09720 0.09936 0.10285 0.10688 0.13009 0.14881 0.15969 0.16000 0.16000 0.16000 0.16000 0.16005 0.16020 0.16042 0.16050 0.16136 0.16287 0.20648 0.22433 0.22599 0.23553 0.23681 0.23988 0.24669 0.24860 0.24951 0.25004 0.25015 0.25111 0.25549 0.26751 0.30220 0.30261 0.31766 0.33911 0.34203 0.34291 0.34351 0.34365 0.34459 0.34476 0.34531 0.35049 0.35140 0.35409 0.35420 0.36028 0.37497 0.38051 0.40038 0.41075 0.42055 0.42980 0.43569 0.43673 0.44536 0.45496 0.45756 0.45792 0.46322 0.47014 0.47453 0.47861 0.53020 0.55723</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.07621270D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00030797 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000151 0.00000151</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">3.49420 3.59182 2.66109 2.76362 2.63300 1.92897 1.91945 2.88159 2.88297 2.09285 2.09171 2.70125 2.65230 2.69419 2.65785 2.78238 2.66956 2.67478 2.71380 2.66108 2.07108 2.68470 2.06847 2.66130 2.07058 2.69966 2.07275 2.68393 2.06797 2.07862 2.08155 2.07969 2.09393 2.07897 2.09390 1.73194 2.04997 2.06400 2.10382 2.08725 1.79684 1.95113 1.94582 1.96098 1.96061 1.85139 1.91642 2.25481 2.11196 1.91809 2.24601 2.11909 1.89597 2.08840 2.29881 1.89745 2.09014 2.29559 2.11162 2.08414 2.08722 2.08897 2.10791 2.08629 2.06322 2.10149 2.11847 2.08331 2.11216 2.08772 2.09911 2.11067 2.07336 2.11632 2.09348 2.07337 2.16998 2.00427 2.10894 2.10167 2.12017 2.06135 1.91392 1.86060 1.91155 1.92466 1.92637 1.92560 1.94523 1.83640 1.94489 1.91299 1.90990 1.91308 1.70926 -1.45384 -1.15096 3.04874 0.96542 0.00466 -3.13634 -1.06948 -3.14155 1.06965 -0.17853 2.97234 -3.06657 0.08430 0.00405 -3.13705 2.11267 -1.02844 -2.10146 1.04062 -0.00370 3.14044 -2.10557 1.03857 2.09164 -1.04740 -0.00301 3.14109 3.13815 -0.00094 -0.00760 -3.12764 3.13453 0.01448 0.00209 -3.13873 3.14136 0.00053 3.13907 -0.00114 0.00029 -3.13992 0.00057 3.14127 3.13925 -0.00324 -0.00884 3.13936 3.13594 0.00095 -0.00074 3.14021 -3.14135 -0.00041 0.01223 -3.13845 3.13261 -0.01806 0.00497 -3.13136 3.14004 0.00372 3.14132 -0.00090 -0.00167 3.13929 0.00013 3.14109 -3.14083 0.00014 3.14093 -0.00587 0.00848 -3.13832 -3.14145 0.00074 0.00071 -3.14028</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00002 -0.00010 -0.00002 -0.00005 -0.00007 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00011 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00009 -0.00007 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00000 0.00002 0.00003 0.00002 0.00005 -0.00005 0.00005 0.00013 -0.00001 -0.00013 0.00000 -0.00012 -0.00002 0.00005 0.00000 0.00005 0.00007 -0.00014 0.00003 -0.00007 0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00005 -0.00005 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00018 -0.00017 0.00001 0.00002 -0.00003 -0.00001 0.00009 -0.00007 0.00003 0.00005 -0.00008 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00010 0.00019 -0.00005 -0.00005 0.00000 0.00005 -0.00001 0.00004 0.00009 -0.00022 0.00007 -0.00006 0.00003 0.00008 0.00019 0.00015 -0.00002 -0.00001 0.00019 0.00006 -0.00004 -0.00028 -0.00027 0.00068 0.00069 -0.00001 -0.00009 0.00006 -0.00002 -0.00008 -0.00016 0.00002 0.00006 -0.00004 -0.00001 0.00004 0.00008 -0.00001 -0.00002 0.00007 0.00005 0.00004 -0.00005 -0.00005 -0.00014 -0.00003 0.00001 -0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00006 0.00007 0.00004 0.00006 0.00002 0.00000 0.00007 0.00005 0.00003 0.00003 0.00012 0.00011 -0.00008 -0.00009 -0.00010 -0.00011 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">0.00000 -0.00013 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00009 0.00008 -0.00004 0.00002 -0.00007 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00004 0.00002 -0.00003 -0.00013 -0.00025 0.00038 0.00036 0.00038 -0.00007 -0.00003 0.00005 0.00006 0.00006 0.00016 0.00003 0.00058 0.00044 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00008 0.00002 -0.00008 -0.00012 0.00001 -0.00012 0.00001 0.00003 0.00003 0.00004 0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00008 0.00008 0.00005 0.00001 -0.00008 -0.00011 -0.00005 0.00003 -0.00005 0.00003 0.00008 0.00021 -0.00004 0.00009 0.00006 -0.00003 0.00009 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00005 -0.00004 0.00001 0.00010 -0.00013 -0.00004 -0.00004 -0.00005 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00001 -0.00024 -0.00001 -0.00006 -0.00005 0.00005 0.00002 -0.00003 -0.00004 0.00002 0.00001 -0.00010 -0.00004 0.00000 -0.00007 -0.00002 0.00002 -0.00002 0.00005 -0.00009 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00004 0.00023 0.00007 -0.00016 0.00003 -0.00018 -0.00001 0.00006 0.00002 0.00001 0.00009 -0.00016 0.00001 -0.00006 0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00005 -0.00006 0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00017 -0.00015 0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00009 0.00006 0.00005 -0.00011 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00007 -0.00009 0.00014 -0.00006 -0.00006 0.00000 0.00004 0.00005 0.00004 0.00005 -0.00021 0.00004 -0.00019 -0.00022 0.00047 0.00055 0.00053 -0.00010 -0.00004 0.00024 0.00012 0.00002 -0.00012 -0.00025 0.00126 0.00113 -0.00001 -0.00010 0.00002 -0.00006 -0.00013 -0.00021 0.00001 0.00003 -0.00007 -0.00005 0.00007 0.00009 0.00001 -0.00010 0.00009 -0.00002 -0.00008 -0.00004 -0.00017 -0.00013 0.00000 0.00005 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00012 0.00007 0.00010 0.00009 -0.00004 -0.00006 -0.00003 0.00002 0.00003 0.00008 0.00011 0.00024 0.00008 0.00020 -0.00003 -0.00012 -0.00001 -0.00011 0.00005 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00010 -0.00013 -0.00003 -0.00005 -0.00006 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">3.49422 3.59159 2.66108 2.76355 2.63294 1.92901 1.91947 2.88155 2.88293 2.09287 2.09172 2.70114 2.65226 2.69419 2.65778 2.78236 2.66958 2.67476 2.71386 2.66099 2.07108 2.68472 2.06845 2.66127 2.07057 2.69970 2.07276 2.68394 2.06796 2.07863 2.08156 2.07968 2.09396 2.07892 2.09394 1.73216 2.05004 2.06384 2.10385 2.08707 1.79683 1.95119 1.94584 1.96099 1.96071 1.85123 1.91643 2.25474 2.11201 1.91809 2.24597 2.11912 1.89599 2.08838 2.29882 1.89743 2.09013 2.29563 2.11167 2.08409 2.08722 2.08896 2.10786 2.08634 2.06321 2.10166 2.11832 2.08331 2.11216 2.08771 2.09914 2.11074 2.07328 2.11639 2.09353 2.07326 2.16998 2.00427 2.10893 2.10167 2.12020 2.06131 1.91399 1.86052 1.91169 1.92460 1.92632 1.92560 1.94526 1.83646 1.94493 1.91304 1.90969 1.91312 1.70907 -1.45406 -1.15049 3.04929 0.96595 0.00456 -3.13638 -1.06925 -3.14142 1.06968 -0.17865 2.97209 -3.06531 0.08543 0.00404 -3.13715 2.11269 -1.02850 -2.10159 1.04041 -0.00370 3.14046 -2.10564 1.03853 2.09172 -1.04731 -0.00299 3.14099 3.13824 -0.00096 -0.00767 -3.12768 3.13436 0.01435 0.00210 -3.13868 3.14134 0.00056 3.13904 -0.00114 0.00028 -3.13990 0.00056 3.14121 3.13937 -0.00317 -0.00874 3.13945 3.13589 0.00089 -0.00077 3.14024 -3.14133 -0.00033 0.01234 -3.13821 3.13269 -0.01785 0.00494 -3.13148 3.14003 0.00361 3.14137 -0.00091 -0.00165 3.13926 0.00014 3.14112 -3.14087 0.00011 3.14093 -0.00577 0.00835 -3.13835 -3.14151 0.00068 0.00071 -3.14029</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">0.000041 0.000009 0.001736 0.000308</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">-4.561955e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 17 15 18 13 26 27 5 6 19 20 7 9 8 11 8 10 12 13 14 21 15 22 16 23 14 24 16 25 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8491 1.9007 1.4082 1.4624 1.3933 1.0208 1.0157 1.5249 1.5256 1.1075 1.1069 1.4294 1.4035 1.4257 1.4065 1.4724 1.4127 1.4154 1.4361 1.4082 1.096 1.4207 1.0946 1.4083 1.0957 1.4286 1.0969 1.4203 1.0943 1.1 1.1015 1.1005 1.1081 1.1001 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 15 13 13 26 5 5 5 6 6 19 4 4 7 4 4 8 5 5 8 6 6 7 1 1 5 7 7 14 6 6 15 8 8 16 3 3 9 10 10 13 2 2 11 12 12 15 1 1 1 28 28 29 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">17 18 26 27 27 6 19 20 19 20 20 7 9 9 8 11 11 8 10 10 7 12 12 5 13 13 14 21 21 15 22 22 16 23 23 9 14 14 13 24 24 11 16 16 15 25 25 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">99.2326 117.4545 118.2582 120.54 119.5905 102.9513 111.7913 111.4875 112.3558 112.3348 106.0771 109.8028 129.191 121.0062 109.8985 128.6866 121.4147 108.6311 119.6564 131.7123 108.7158 119.7564 131.5278 120.9871 119.4127 119.5888 119.6889 120.7745 119.5355 118.2139 120.4067 121.3793 119.3649 121.0177 119.6174 120.2702 120.9328 118.795 121.2565 119.9476 118.7953 124.3304 114.8361 120.8334 120.4166 121.4768 118.1065 109.6597 106.6047 109.5238 110.275 110.3731 110.3288 111.4533 105.2182 111.4337 109.6064 109.4294 109.6111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">17 17 9 9 9 18 18 15 15 15 26 26 27 27 6 6 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 5 5 10 10 5 5 8 8 6 6 7 7 1 1 5 5 7 7 21 21 6 6 22 22 8 8 23 23 3 3 9 9 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 17 17 17 15 15 18 18 18 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 13 28 29 30 11 16 31 32 33 9 14 9 14 7 9 7 9 7 9 8 11 8 11 8 11 8 10 8 10 1 13 1 13 7 12 7 12 15 22 15 22 6 12 6 12 14 21 14 21 16 23 16 23 3 14 3 14 13 24 13 24 2 16 2 16 15 25 15 25 10 24 10 24 12 25 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">97.9334 -83.2989 -65.9451 174.6799 55.3143 0.2668 -179.6991 -61.2767 -179.9973 61.2866 -10.2289 170.3025 -175.7015 4.8299 0.2322 -179.7399 121.0469 -58.9252 -120.4046 59.6232 -0.2122 179.9337 -120.6402 59.5058 119.8424 -60.0116 -0.1722 179.9713 179.8026 -0.0539 -0.4352 -179.2007 179.5954 0.8299 0.12 -179.8359 179.9864 0.0306 179.8555 -0.0653 0.0164 -179.9044 0.0326 179.9814 179.8655 -0.1857 -0.5063 179.8721 179.6758 0.0542 -0.0422 179.9209 -179.9863 -0.0232 0.7005 -179.8197 179.4856 -1.0346 0.2846 -179.4135 179.911 0.2129 179.9842 -0.0518 -0.0959 179.8681 0.0072 179.9715 -179.9564 0.0079 179.9622 -0.3363 0.4859 -179.8126 -179.992 0.0425 0.0407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.1729"
                                 y3="-2.1219"
                                 z3="-0.5290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.8288"
                                 y3="-0.3045"
                                 z3="0.0432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.7404"
                                 y3="0.5157"
                                 z3="-0.2097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.0387"
                                 y3="-1.3326"
                                 z3="-0.2934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.1353"
                                 y3="-0.2936"
                                 z3="-0.1862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2058"
                                 y3="-0.4866"
                                 z3="-0.1233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5819"
                                 y3="0.9901"
                                 z3="0.0203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.8598" y3="0.8713" z3="0.0591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5031"
                                 y3="-0.4870"
                                 z3="-0.2670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4032"
                                 y3="2.0978"
                                 z3="0.1484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5260"
                                 y3="-0.9015"
                                 z3="-0.1317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8431"
                                 y3="1.8302"
                                 z3="0.2356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3307"
                                 y3="0.6298"
                                 z3="-0.1378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7862"
                                 y3="1.9093"
                                 z3="0.0679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5170"
                                 y3="0.0655"
                                 z3="0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.1791"
                                 y3="1.4177"
                                 z3="0.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3778"
                                 y3="-2.7101"
                                 z3="1.1750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.1105"
                                 y3="-1.6895"
                                 z3="-0.1455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.1101"
                                 y3="-2.0670"
                                 z3="0.5141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.0424"
                                 y3="-1.8089"
                                 z3="-1.2783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9977"
                                 y3="3.0914"
                                 z3="0.3074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.7170"
                                 y3="-1.9576"
                                 z3="-0.2765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5978"
                                 y3="2.8775"
                                 z3="0.3771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.4389"
                                 y3="2.7741"
                                 z3="0.1673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9646"
                                 y3="2.1571"
                                 z3="0.3648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.1621"
                                 y3="-0.3924"
                                 z3="-0.3531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.3231"
                                 y3="1.3363"
                                 z3="-0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.4139"
                                 y3="-2.7295"
                                 z3="1.6901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.7885"
                                 y3="-3.7228"
                                 z3="1.1602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.0663"
                                 y3="-2.0597"
                                 z3="1.7212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.7065"
                                 y3="-2.2978"
                                 z3="0.6710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.1991"
                                 y3="-1.8044"
                                 z3="-0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.7758"
                                 y3="-2.0386"
                                 z3="-1.1282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.2315999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NOS/c1-17-10-3-4-11-9(7-10)8-13-12(11)5-6-14(16)15(13)18-2/h3-7H,8,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,12,10,14,11,4,6,15,8,7,5,13,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33SONCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s5;s7;s6;s8;s3s9;s10s13;s2s11;s12s15;s1;s2;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 8.225421 0.000000 3.084792 9.607615 0.000000 3.240634 4.986266 5.052643 0.000000 2.758986 5.968520 3.694897 1.514445 0.000000 4.691675 3.631393 6.030702 1.514408 2.349884 0.000000 4.086509 5.563469 4.191787 2.405911 1.413074 2.323174 0.000000 5.056459 4.139531 5.617913 2.405979 2.323271 1.413109 1.447107 0.000000 1.786106 7.340728 2.452387 2.605572 1.383766 3.711683 2.440364 3.641485 0.000000 4.625643 6.679816 3.710550 3.718157 2.429511 3.682367 1.384898 2.575548 2.839635 0.000000 5.841634 2.385348 7.403723 2.605701 3.711823 1.383886 3.641469 2.440378 5.047966 4.951047 0.000000 6.431482 3.675373 6.728200 3.718107 3.682297 2.429511 2.575412 1.384746 4.950907 3.258478 2.839621 0.000000 2.783845 8.214811 1.416136 3.835686 2.382182 4.671872 2.776817 4.202069 1.396015 2.439711 6.053582 5.324340 0.000000 4.093458 7.930306 2.416212 4.264881 2.764563 4.659717 2.388751 3.790889 2.436095 1.398106 6.013311 4.633012 1.405672 0.000000 7.061885 1.362985 8.273619 3.835746 4.671917 2.382259 4.201968 2.776724 6.053502 5.324385 1.395988 2.439676 6.873372 6.567374 0.000000 7.310921 2.391986 7.982705 4.264990 4.659836 2.764708 3.790918 2.388765 6.013336 4.633177 2.436091 1.398253 6.567497 5.987660 1.405586 0.000000 1.814271 8.626481 3.765615 3.899140 3.566671 5.257273 4.779317 5.659409 2.790455 5.298005 6.311367 6.982449 3.588954 4.786911 7.517755 7.805682 0.000000 8.303539 1.425899 10.094913 5.163672 6.400016 4.085847 6.293740 4.966690 7.708935 7.540445 2.701995 4.817616 8.754032 8.680713 2.378230 3.677557 8.650814 0.000000 3.236018 5.265063 5.351066 1.093845 2.164810 2.153029 3.132458 3.127513 2.972031 4.376232 2.953722 4.368148 4.250879 4.813685 4.233490 4.800404 3.395325 5.275627 0.000000 3.234107 5.266704 5.349474 1.094031 2.164081 2.154183 3.132383 3.128270 2.970722 4.376020 2.955460 4.369216 4.249814 4.813076 4.235179 4.801838 4.237421 5.277298 1.812152 0.000000 5.710478 6.749077 4.572683 4.566445 3.423565 4.224097 2.161198 2.905306 3.924425 1.084874 5.343456 3.109007 3.420609 2.157186 5.441219 4.500361 6.330482 7.769957 5.238287 5.238319 0.000000 5.897599 2.700860 7.857130 2.825738 4.197293 2.114483 4.433934 3.400661 5.423301 5.796797 1.082957 3.920890 6.579404 6.734741 2.199319 3.443923 6.310285 2.412028 2.937603 2.939388 6.295422 0.000000 6.969548 4.547084 6.789346 4.566470 4.224100 3.423629 2.905284 2.161159 5.343417 3.109057 3.924446 1.084911 5.441267 4.500275 3.420560 2.157264 7.524262 5.785297 5.232951 5.233827 2.605232 5.005796 0.000000 4.952414 8.823154 2.633705 5.351503 3.852573 5.682416 3.371456 4.702252 3.420396 2.145184 7.012807 5.366110 2.168598 1.088015 7.465638 6.755843 5.576347 9.649550 5.885357 5.884714 2.465718 7.776956 5.042128 0.000000 8.369745 2.628639 8.877008 5.351415 5.684937 3.852060 4.706509 3.374391 7.015809 5.372488 3.416302 2.150423 7.470385 6.761868 2.162569 1.087412 8.846293 4.045964 5.870987 5.872392 5.049815 4.347244 2.474039 7.431790 0.000000 2.641785 9.999143 1.011454 5.209296 4.031468 6.372741 4.798850 6.166857 2.662075 4.536731 7.708118 7.372879 2.108382 3.334661 8.700334 8.555094 3.300083 10.356248 5.392497 5.392012 5.469493 8.033426 7.544646 3.642383 9.503262 0.000000 4.093560 10.284798 1.011269 5.922937 4.494430 6.778617 4.755636 6.202694 3.361720 4.001598 8.161896 7.191557 2.114124 2.606951 8.932356 8.509341 4.670261 10.863548 6.256882 6.256250 4.686632 8.690246 7.107207 2.386405 9.336031 1.752979 0.000000 2.422739 7.813425 4.421896 3.395170 3.330004 4.628309 4.469886 5.132546 2.977751 5.167318 5.573433 6.405348 3.932765 4.928347 6.759463 7.114699 1.093073 7.814578 2.670089 3.909337 6.148200 5.548827 7.018273 5.801651 8.143742 4.145999 5.313957 0.000000 2.407331 9.337576 4.554956 4.678355 4.540008 6.087971 5.813182 6.627584 3.762918 6.371246 7.035741 7.962764 4.565031 5.823940 8.304382 8.708695 1.092911 9.221245 4.085308 4.862362 7.412770 6.892138 8.555082 6.581624 9.763014 3.907482 5.437411 1.776785 0.000000 2.421865 9.220586 3.288688 4.561672 3.917658 5.802746 4.933091 5.968232 2.978241 5.181757 6.945004 7.229062 3.351179 4.486092 8.051638 8.174232 1.093337 9.372048 4.136262 5.025104 6.160273 7.072085 7.633124 5.116039 9.171509 2.878087 4.058241 1.783262 1.777019 0.000000 7.972195 2.093403 9.896228 4.937469 6.235242 4.020729 6.261060 5.021426 7.492474 7.544723 2.710823 5.042719 8.591949 8.614173 2.718565 4.041563 8.110482 1.095407 4.824678 5.156631 7.855799 2.229709 6.044346 9.608612 4.526622 10.102900 10.696312 7.205902 8.627570 8.838644 0.000000 9.386292 2.038150 11.183182 6.258020 7.488680 5.164267 7.335590 5.974912 8.802581 8.549513 3.782463 5.684321 9.835788 9.724325 3.273801 4.429826 9.706407 1.094944 6.346420 6.348071 8.714669 3.488980 6.583256 10.674092 4.574003 11.450980 11.942578 8.849635 10.250430 10.432336 1.759824 0.000000 7.971688 2.093344 9.895764 4.937078 6.234861 4.020377 6.260753 5.021181 7.492097 7.544505 2.710647 5.042647 8.591658 8.613966 2.718602 4.041592 8.499226 1.095260 5.154607 4.826007 7.855644 2.229487 6.044307 9.608418 4.526698 10.103099 10.696374 7.753189 9.023333 9.289901 1.819095 1.759858 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8356359 0.2047124 0.1690310</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.94313 -9.91473 -9.91196 -9.90309 -9.89771 -9.89758 -9.89518 -9.89273 -9.89231 -9.89014 -9.88922 -9.88889 -9.88849 -7.68036 -5.70370 -5.69819 -5.68891 -0.98508 -0.83686 -0.80528 -0.76592 -0.73699 -0.72119 -0.68864 -0.67200 -0.66252 -0.62638 -0.61722 -0.58928 -0.55451 -0.53754 -0.52698 -0.50471 -0.47467 -0.47200 -0.45590 -0.43171 -0.42809 -0.42114 -0.40601 -0.40221 -0.39604 -0.38731 -0.38018 -0.37451 -0.36801 -0.35664 -0.35604 -0.33945 -0.33369 -0.33191 -0.31563 -0.30911 -0.29645 -0.29080 -0.27287 -0.26725 -0.25559 -0.22120 -0.21428 -0.19714 -0.19469 -0.15354</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.04200 -0.03154 -0.02043 0.01933 0.04493 0.04902 0.05811 0.07049 0.09165 0.09527 0.10459 0.10713 0.11443 0.11828 0.13855 0.14100 0.14875 0.15185 0.15731 0.16656 0.17061 0.18115 0.18273 0.18446 0.19449 0.20548 0.21487 0.21863 0.22559 0.23023 0.23256 0.24215 0.24811 0.25734 0.26419 0.26888 0.27576 0.28747 0.29303 0.29357 0.30644 0.30702 0.32000 0.32443 0.32922 0.33887 0.34589 0.34816 0.35237 0.36391 0.37533 0.38934 0.39068 0.39719 0.40250 0.40930 0.41466 0.41939 0.42459 0.43011 0.43687 0.44970 0.45232 0.46495 0.46695 0.47276 0.48119 0.49275 0.49754 0.50204 0.52816 0.53491 0.54368 0.55926 0.56563 0.57642 0.59190 0.60984 0.62814 0.63651 0.65673 0.66524 0.67663 0.69240 0.69540 0.72609 0.74746 0.77248 0.78961 0.79677 0.80708 0.82693 0.83874 0.85612 0.87937 0.89208 0.90355 0.93748 0.94687 0.95218 0.97720 0.98171 1.00019 1.00822 1.04191 1.05223 1.06412 1.07282 1.08105 1.09021 1.09825 1.10590 1.13091 1.15705 1.17433 1.18477 1.19420 1.19941 1.22225 1.24474 1.27856 1.29503 1.37500 1.41744 1.45257 1.46963 1.48745 1.82470 5.16013 5.21812 5.23148 7.53448 22.28625 22.46492 22.52686 22.55667 22.56705 22.59386 22.61854 22.64364 22.67104 22.70318 22.75319 22.76116 22.79503 22.84358 22.88429 31.50881 41.57907 191.80245</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7353 -1.4487 1.2539</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5850</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.5935 -98.5231 -117.6144</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.7839 -6.2124 -2.0367</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3169 5.3872 -13.7041 -11.7839 -6.2124 -2.0367</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.8783 74.6974 3.2978 32.0542 -7.0924 11.4310 30.0143 13.0655 17.4790 16.2593</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5603.8593 -1574.6535 -255.9401 -486.5452 -87.2286 -144.1091 -29.7252 -16.8039 -13.6054 -1117.7426 -1158.8709 -337.1522 -27.6368 -41.4618 -42.9716</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="-3.264052"
                                 y3="-2.181141"
                                 z3="-0.538429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.967673"
                                 y3="-0.234435"
                                 z3="0.021028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.789513"
                                 y3="0.46351"
                                 z3="-0.183285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.031893"
                                 y3="-1.356681"
                                 z3="-0.309218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.146536"
                                 y3="-0.324377"
                                 z3="-0.178265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.231653"
                                 y3="-0.519265"
                                 z3="-0.137031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.583489"
                                 y3="0.971201"
                                 z3="0.040258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.883526"
                                 y3="0.848332"
                                 z3="0.065761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.536582"
                                 y3="-0.506777"
                                 z3="-0.244687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.436026"
                                 y3="2.087488"
                                 z3="0.190983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.574081"
                                 y3="-0.938116"
                                 z3="-0.161794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.903049"
                                 y3="1.813412"
                                 z3="0.246437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.407789"
                                 y3="0.626757"
                                 z3="-0.108911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.831451"
                                 y3="1.914822"
                                 z3="0.113841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.58673"
                                 y3="0.041237"
                                 z3="0.021926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.251065"
                                 y3="1.406407"
                                 z3="0.223952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.670132"
                                 y3="-2.656382"
                                 z3="1.256548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.378035"
                                 y3="-1.622298"
                                 z3="-0.189156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.117023"
                                 y3="-2.152947"
                                 z3="0.455793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.066724"
                                 y3="-1.868797"
                                 z3="-1.289889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.024122"
                                 y3="3.088721"
                                 z3="0.361337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.822698"
                                 y3="-1.992246"
                                 z3="-0.320295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.658984"
                                 y3="2.870115"
                                 z3="0.402556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.496988"
                                 y3="2.780121"
                                 z3="0.22065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.066723"
                                 y3="2.123265"
                                 z3="0.359449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.153639"
                                 y3="-0.438966"
                                 z3="-0.491362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.406839"
                                 y3="1.269547"
                                 z3="-0.152983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.738009"
                                 y3="-2.767293"
                                 z3="1.829919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.208549"
                                 y3="-3.616387"
                                 z3="1.213885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.3072"
                                 y3="-1.880431"
                                 z3="1.707323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.988237"
                                 y3="-2.285388"
                                 z3="0.608446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.477451"
                                 y3="-1.607136"
                                 z3="-0.152105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.044354"
                                 y3="-1.998071"
                                 z3="-1.176684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.2315999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NOS/c1-17-10-3-4-11-9(7-10)8-13-12(11)5-6-14(16)15(13)18-2/h3-7H,8,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,12,10,14,11,4,6,15,8,7,5,13,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33SONCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s5;s7;s6;s8;s3s9;s10s13;s2s11;s12s15;s1;s2;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 8.477261 0.000000 3.073652 9.784250 0.000000 3.343520 5.134604 5.095479 0.000000 2.839220 6.118116 3.727208 1.524870 0.000000 4.809815 3.750194 6.101019 1.525602 2.386516 0.000000 4.178224 5.680610 4.242447 2.417731 1.429439 2.355347 0.000000 5.171573 4.225475 5.691528 2.416751 2.357105 1.425706 1.472373 0.000000 1.849052 7.513895 2.453757 2.645745 1.403535 3.769793 2.465803 3.691862 0.000000 4.700523 6.813778 3.744764 3.752878 2.457080 3.744231 1.412669 2.632776 2.851534 0.000000 5.980867 2.501574 7.495835 2.643489 3.770933 1.406472 3.695479 2.470051 5.129504 5.035841 0.000000 6.578101 3.692750 6.840855 3.755295 3.748397 2.457479 2.633383 1.415433 5.033369 3.350764 2.861440 0.000000 2.844193 8.420623 1.393321 3.920563 2.454125 4.778972 2.849133 4.300580 1.436083 2.472149 6.183396 5.453386 0.000000 4.170074 8.090380 2.455321 4.326573 2.817495 4.743051 2.439092 3.865329 2.465691 1.408182 6.118416 4.737442 1.428600 0.000000 7.224000 1.408190 8.389391 3.893361 4.751584 2.426070 4.272692 2.821459 6.153564 5.426214 1.420684 2.454748 7.020202 6.686689 0.000000 7.476529 2.383334 8.105912 4.323973 4.743025 2.813636 3.863542 2.437563 6.113654 4.736432 2.470607 1.408299 6.712599 6.104721 1.420272 0.000000 1.900709 9.055606 3.613843 4.168648 3.723637 5.526014 4.915901 5.868287 2.856474 5.350791 6.629806 7.215243 3.565431 4.785924 7.839865 8.091693 0.000000 8.667178 1.462443 10.379291 5.417776 6.652424 4.290908 6.505278 5.135135 7.993037 7.767783 2.886349 4.906055 9.069476 8.944199 2.453708 3.723938 9.221102 0.000000 3.300465 5.451957 5.393184 1.107488 2.192167 2.199838 3.185994 3.187617 3.009122 4.448729 3.016500 4.456066 4.344512 4.902224 4.326716 4.905790 3.676852 5.558167 0.000000 3.299267 5.452961 5.382283 1.106884 2.187906 2.199113 3.178353 3.181753 3.007947 4.440739 3.018711 4.449603 4.334191 4.891825 4.326293 4.901673 4.482096 5.560376 1.769372 0.000000 5.796405 6.860086 4.622393 4.603885 3.457657 4.284209 2.186582 2.957335 3.947456 1.095971 5.425509 3.194988 3.458940 2.169270 5.537356 4.596333 6.388190 7.967707 5.320417 5.312263 0.000000 6.093586 2.794158 7.999704 2.924509 4.307757 2.175932 4.529252 3.460969 5.561854 5.919659 1.094587 3.956004 6.761865 6.886440 2.199071 3.468507 6.714488 2.585307 3.044683 3.050263 6.409279 0.000000 7.115963 4.553154 6.907827 4.607764 4.291046 3.458564 2.960713 2.191431 5.424491 3.199431 3.957084 1.095702 5.564750 4.599995 3.444362 2.170037 7.724697 5.862017 5.328057 5.319749 2.692312 5.051662 0.000000 5.024398 8.987651 2.683369 5.422248 3.914290 5.777017 3.434124 4.790063 3.455809 2.174439 7.129476 5.485945 2.180262 1.096854 7.597370 6.886460 5.537023 9.915406 5.984531 5.971673 2.496016 7.937665 5.159965 0.000000 8.548354 2.546564 9.026753 5.418098 5.784302 3.907311 4.801417 3.441576 7.133424 5.505443 3.445537 2.188667 7.637226 6.905691 2.163135 1.094322 9.138311 4.006214 5.983227 5.978483 5.181583 4.352824 2.521279 7.593448 0.000000 2.570589 10.136337 1.020765 5.206502 4.020950 6.395620 4.812220 6.197975 2.629531 4.546341 7.750834 7.444085 2.080872 3.361420 8.768586 8.634589 3.189501 10.602253 5.403919 5.344041 5.497689 8.127970 7.626332 3.689711 9.607496 0.000000 4.080116 10.484404 1.015729 5.984273 4.548782 6.875295 4.836430 6.308246 3.376701 4.068747 8.280637 7.340967 2.100315 2.668370 9.078746 8.667187 4.518389 11.165912 6.329789 6.297507 4.773063 8.853957 7.266107 2.463527 9.525744 1.760007 0.000000 2.495870 8.310534 4.324320 3.726767 3.540258 4.967971 4.671314 5.412995 3.074816 5.286792 5.960798 6.710416 3.965758 4.987570 7.152552 7.474484 1.099959 8.441437 3.022451 4.204314 6.275909 6.012119 7.290492 5.825769 8.507891 4.079794 5.229783 0.000000 2.454100 9.852083 4.351455 4.987040 4.706521 6.404134 5.963591 6.868852 3.820023 6.423971 7.420896 8.232272 4.516113 5.805237 8.692833 9.047335 1.101509 9.891790 4.411002 5.145646 7.471672 7.377667 8.784128 6.512154 10.107115 3.727877 5.213116 1.806363 0.000000 2.494391 9.569543 3.049768 4.755944 3.995816 5.994440 4.977643 6.089705 2.971928 5.127115 7.192607 7.371965 3.223917 4.372753 8.297439 8.374430 1.100524 9.872540 4.381572 5.192789 6.105960 7.413446 7.737277 4.958566 9.379175 2.761973 3.819988 1.806631 1.807418 0.000000 8.332255 2.133516 10.187624 5.187130 6.488445 4.217447 6.478607 5.192626 7.779088 7.782511 2.869941 5.142917 8.915629 8.890103 2.778744 4.098165 8.690514 1.108061 5.109259 5.415704 8.067873 2.374459 6.140483 9.889834 4.510810 10.367088 11.012491 7.837034 9.312303 9.368921 0.000000 9.766044 2.047856 11.455699 6.516055 7.731192 5.357433 7.519422 6.113001 9.081418 8.740199 3.960300 5.725743 10.134599 9.956434 3.332220 4.430849 10.298479 1.100144 6.644888 6.647499 8.865003 3.678834 6.600837 10.903046 4.470927 11.694528 12.227496 9.497320 10.958723 10.947185 1.804501 0.000000 8.334896 2.133262 10.185832 5.189621 6.490393 4.219530 6.478437 5.192126 7.782234 7.781879 2.873283 5.140085 8.914515 8.888447 2.778509 4.094892 9.071729 1.108044 5.415605 5.113965 8.066434 2.381007 6.136283 9.886262 4.505650 10.339223 10.997851 8.378337 9.692780 9.786874 1.808975 1.804539 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8362780 0.1921625 0.1607793</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 10153 NPrTT= 51143 LenC2= 8873 LenP2D= 28624.</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= 218 RedAO= T EigKep= 2.25D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.30604559106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40042635246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094380761405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.56421546841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163789115948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.56757693887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003361470465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60068787596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033110937084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60180398208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001116106121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60186000977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056027692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60188824629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028236514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60189028779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002041503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60200404788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113760091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60200427549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60200422537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60200442522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60200443338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60200443375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60200443381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.60200443379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1107.60200443</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104119860996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.307908362181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.741335501060e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 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">-6.82733295e-01 -5.69973657e-01 4.93307052e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009736160 -0.016003809 -0.034527687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031819629 0.017815011 0.003805035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016932396 -0.000228439 0.002843192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003659135 0.014005471 0.001412440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007115821 -0.006090577 -0.001233891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005881158 -0.000417534 0.000079751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007263084 -0.006493075 -0.000979422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008353620 -0.006943758 -0.001341925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009194611 -0.003840535 0.003579060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010491166 0.009613819 0.001130137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017131660 -0.009144379 -0.001898221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010465522 0.006701351 0.001332516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049666852 0.012320408 -0.000921748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006566069 0.014448990 0.001924433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009896703 -0.001625578 -0.000603132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009952863 0.011031856 0.001958494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001273762 -0.002742515 0.022936014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017140041 -0.010036050 -0.000704301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792855 -0.010424277 0.000590118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491811 -0.009361388 -0.003028341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002762962 0.006503655 0.001062131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005707015 -0.005287419 -0.000598169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000948195 0.006791071 0.000916705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005737071 0.002735181 0.000109883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006298436 0.000747338 0.000341742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001923463 -0.005392840 -0.002909878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001836591 0.002377127 0.000107240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004507774 -0.000495885 0.004168217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002077459 -0.005222543 -0.002706671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003013438 0.002626192 0.004660745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006463264 -0.006277554 0.002887423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005495640 0.003507931 0.000701221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006165767 -0.005197248 -0.005093111</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049666852</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009827395</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62052529732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62052967258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004375260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62052969916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62052972422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62052973594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62052973661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62052973664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62052973664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1107.62052974</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102932771595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256326162030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.716302234217e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.102932771595D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T17:57:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.218278 -0.235270 -0.702549 -0.691515 0.313994 0.307895 0.233989 0.188773 -0.710683 -0.440051 -0.633946 -0.385263 0.638773 -0.460441 0.345282 -0.375256 -0.881438 -0.562163 0.244105 0.264775 0.243495 0.267565 0.244574 0.222165 0.247252 0.308778 0.300791 0.264877 0.258825 0.269087 0.221970 0.250116 0.223214</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.150166 -0.267771 -0.683592 -0.705656 0.325359 0.314972 0.221405 0.185410 -0.678585 -0.414623 -0.588290 -0.377650 0.591187 -0.428990 0.326043 -0.369330 -0.840296 -0.535958 0.243939 0.257132 0.235816 0.253326 0.237371 0.216799 0.246911 0.314294 0.300242 0.266454 0.249747 0.272626 0.218589 0.243441 0.219510</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">-8.07300396e-01 -5.46311846e-01 3.25070727e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0520 -1.3886 0.8262</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6118</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.2612 -4.5687 -1.6328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4756 3.5100 -14.9856 -12.2612 -4.5687 -1.6328</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.4167 79.8653 1.5803 32.0266 -9.4581 0.5560 27.1933 13.7162 16.5550 17.5874</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5818.3799 -1587.9154 -268.7336 -547.5018 -17.4740 -174.7509 -33.3717 12.5582 -21.6869 -1181.5985 -1228.1288 -337.0607 -31.6661 -33.5131 -51.5014</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1107.6205297</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.784E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.893E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.5318343,2.6096146,-11.1414489,-9.1158806,-3.396707,-1.2139407</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8073004 -0.5463118 0.3250707</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="-3.26405243"
                        y3="-2.18114113"
                        z3="-0.53842914">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016970 -0.000008961 0.000041953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001190 -0.000013021 -0.000004474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041736 0.000025570 0.000023538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005041 0.000038645 -0.000000612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004477 0.000032739 0.000005504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015943 0.000003142 0.000003904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006108 -0.000036360 0.000005591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003322 0.000010507 0.000003801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000059155 0.000006893 -0.000022058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000043893 0.000004637 -0.000003896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000045757 -0.000010443 -0.000002471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007977 -0.000013317 -0.000002023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000069348 -0.000014707 0.000006173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000069312 0.000005512 0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004077 -0.000002076 0.000006547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019125 0.000011369 0.000004715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001260 0.000012101 -0.000043736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000036077 0.000029309 0.000008468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002518 -0.000013266 -0.000009013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005582 -0.000012660 0.000002382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004423 -0.000005757 0.000003600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014222 0.000014251 0.000000951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000320 -0.000004110 0.000006357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008066 -0.000005096 0.000004108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000243 -0.000006806 0.000005014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002937 -0.000007619 -0.000008489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011243 -0.000002688 -0.000014512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002993 -0.000002942 -0.000002115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001839 -0.000003861 -0.000011142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004984 -0.000008252 -0.000001968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009470 -0.000010487 -0.000007108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000014627 -0.000002305 0.000000255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007303 -0.000009942 0.000000668</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.96767252"
                        y3="-0.23443519"
                        z3="0.02102832"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.78951347"
                        y3="0.46350993"
                        z3="-0.18328547"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.03189323"
                        y3="-1.35668078"
                        z3="-0.30921805"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.14653562"
                        y3="-0.32437685"
                        z3="-0.17826502"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23165262"
                        y3="-0.51926483"
                        z3="-0.1370313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.58348936"
                        y3="0.97120063"
                        z3="0.0402585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.88352622"
                        y3="0.84833201"
                        z3="0.06576143"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.53658239"
                        y3="-0.50677706"
                        z3="-0.24468718"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.43602606"
                        y3="2.08748834"
                        z3="0.19098313"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.57408119"
                        y3="-0.93811606"
                        z3="-0.16179417"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.90304931"
                        y3="1.81341169"
                        z3="0.24643692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.40778871"
                        y3="0.62675659"
                        z3="-0.1089112"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.83145127"
                        y3="1.91482229"
                        z3="0.11384135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58672965"
                        y3="0.04123721"
                        z3="0.02192611"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.25106543"
                        y3="1.40640718"
                        z3="0.22395163"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.67013238"
                        y3="-2.6563818"
                        z3="1.25654768"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.37803541"
                        y3="-1.62229817"
                        z3="-0.18915568"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.11702314"
                        y3="-2.15294736"
                        z3="0.45579329"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.06672375"
                        y3="-1.86879717"
                        z3="-1.28988863"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.02412195"
                        y3="3.08872066"
                        z3="0.36133681"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.82269762"
                        y3="-1.9922456"
                        z3="-0.32029504"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.65898421"
                        y3="2.87011482"
                        z3="0.40255638"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.49698833"
                        y3="2.78012053"
                        z3="0.22065023"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.06672259"
                        y3="2.12326483"
                        z3="0.35944945"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.15363929"
                        y3="-0.43896574"
                        z3="-0.49136156"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.40683932"
                        y3="1.26954661"
                        z3="-0.15298318"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.73800904"
                        y3="-2.76729263"
                        z3="1.82991867"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.20854891"
                        y3="-3.61638714"
                        z3="1.2138849"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.30720019"
                        y3="-1.88043081"
                        z3="1.70732344"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.98823726"
                        y3="-2.28538829"
                        z3="0.60844643"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.47745105"
                        y3="-1.60713558"
                        z3="-0.15210463"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.04435376"
                        y3="-1.99807114"
                        z3="-1.17668441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.2315999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15NOS/c1-17-10-3-4-11-9(7-10)8-13-12(11)5-6-14(16)15(13)18-2/h3-7H,8,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,12,10,14,11,4,6,15,8,7,5,13,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33SONCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s5;s7;s6;s8;s3s9;s10s13;s2s11;s12s15;s1;s2;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;s18;s18;s18;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15NOS)]</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="-3.26405"
                        y3="-2.18114"
                        z3="-0.53843"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.96767"
                        y3="-0.23444"
                        z3="0.02103"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.78951"
                        y3="0.46351"
                        z3="-0.18329"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.03189"
                        y3="-1.35668"
                        z3="-0.30922"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.14654"
                        y3="-0.32438"
                        z3="-0.17827"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23165"
                        y3="-0.51927"
                        z3="-0.13703"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.58349"
                        y3="0.9712"
                        z3="0.04026"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.88353"
                        y3="0.84833"
                        z3="0.06576"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.53658"
                        y3="-0.50678"
                        z3="-0.24469"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.43603"
                        y3="2.08749"
                        z3="0.19098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.57408"
                        y3="-0.93812"
                        z3="-0.16179"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.90305"
                        y3="1.81341"
                        z3="0.24644"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.40779"
                        y3="0.62676"
                        z3="-0.10891"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.83145"
                        y3="1.91482"
                        z3="0.11384"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58673"
                        y3="0.04124"
                        z3="0.02193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.25107"
                        y3="1.40641"
                        z3="0.22395"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.67013"
                        y3="-2.65638"
                        z3="1.25655"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.37804"
                        y3="-1.6223"
                        z3="-0.18916"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.11702"
                        y3="-2.15295"
                        z3="0.45579"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.06672"
                        y3="-1.8688"
                        z3="-1.28989"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.02412"
                        y3="3.08872"
                        z3="0.36134"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8227"
                        y3="-1.99225"
                        z3="-0.3203"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.65898"
                        y3="2.87012"
                        z3="0.40256"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.49699"
                        y3="2.78012"
                        z3="0.22065"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.06672"
                        y3="2.12326"
                        z3="0.35945"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.15364"
                        y3="-0.43897"
                        z3="-0.49136"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.40684"
                        y3="1.26955"
                        z3="-0.15298"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.73801"
                        y3="-2.76729"
                        z3="1.82992"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.20855"
                        y3="-3.61639"
                        z3="1.21389"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.3072"
                        y3="-1.88043"
                        z3="1.70732"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.98824"
                        y3="-2.28539"
                        z3="0.60845"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.47745"
                        y3="-1.60714"
                        z3="-0.15211"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.04435"
                        y3="-1.99807"
                        z3="-1.17668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.2315999999999</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/C15H15NOS/c1-17-10-3-4-11-9(7-10)8-13-12(11)5-6-14(16)15(13)18-2/h3-7H,8,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,12,10,14,11,4,6,15,8,7,5,13,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33SONCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s5;s7;s6;s8;s3s9;s10s13;s2s11;s12s15;s1;s2;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;s18;s18;s18;/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-13579.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=000178953-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000121 0.000033 0.008808 0.002299</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">-6.657937e-07</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">1329.4706498448</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.264052"
                                 y3="-2.181141"
                                 z3="-0.538429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.967673"
                                 y3="-0.234435"
                                 z3="0.021028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.789513"
                                 y3="0.46351"
                                 z3="-0.183285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.031893"
                                 y3="-1.356681"
                                 z3="-0.309218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.146536"
                                 y3="-0.324377"
                                 z3="-0.178265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.231653"
                                 y3="-0.519265"
                                 z3="-0.137031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.583489"
                                 y3="0.971201"
                                 z3="0.040258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.883526"
                                 y3="0.848332"
                                 z3="0.065761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.536582"
                                 y3="-0.506777"
                                 z3="-0.244687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.436026"
                                 y3="2.087488"
                                 z3="0.190983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.574081"
                                 y3="-0.938116"
                                 z3="-0.161794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.903049"
                                 y3="1.813412"
                                 z3="0.246437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.407789"
                                 y3="0.626757"
                                 z3="-0.108911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.831451"
                                 y3="1.914822"
                                 z3="0.113841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.58673"
                                 y3="0.041237"
                                 z3="0.021926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.251065"
                                 y3="1.406407"
                                 z3="0.223952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.670132"
                                 y3="-2.656382"
                                 z3="1.256548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.378035"
                                 y3="-1.622298"
                                 z3="-0.189156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.117023"
                                 y3="-2.152947"
                                 z3="0.455793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.066724"
                                 y3="-1.868797"
                                 z3="-1.289889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.024122"
                                 y3="3.088721"
                                 z3="0.361337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.822698"
                                 y3="-1.992246"
                                 z3="-0.320295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.658984"
                                 y3="2.870115"
                                 z3="0.402556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.496988"
                                 y3="2.780121"
                                 z3="0.22065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.066723"
                                 y3="2.123265"
                                 z3="0.359449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.153639"
                                 y3="-0.438966"
                                 z3="-0.491362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.406839"
                                 y3="1.269547"
                                 z3="-0.152983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.738009"
                                 y3="-2.767293"
                                 z3="1.829919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.208549"
                                 y3="-3.616387"
                                 z3="1.213885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.3072"
                                 y3="-1.880431"
                                 z3="1.707323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.988237"
                                 y3="-2.285388"
                                 z3="0.608446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.477451"
                                 y3="-1.607136"
                                 z3="-0.152105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.044354"
                                 y3="-1.998071"
                                 z3="-1.176684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.2315999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NOS/c1-17-10-3-4-11-9(7-10)8-13-12(11)5-6-14(16)15(13)18-2/h3-7H,8,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,12,10,14,11,4,6,15,8,7,5,13,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33SONCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s5;s7;s6;s8;s3s9;s10s13;s2s11;s12s15;s1;s2;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 8.477261 0.000000 3.073652 9.784250 0.000000 3.343520 5.134604 5.095479 0.000000 2.839219 6.118117 3.727207 1.524870 0.000000 4.809815 3.750194 6.101018 1.525602 2.386517 0.000000 4.178224 5.680610 4.242447 2.417732 1.429439 2.355347 0.000000 5.171572 4.225475 5.691527 2.416751 2.357106 1.425706 1.472372 0.000000 1.849052 7.513895 2.453757 2.645745 1.403535 3.769793 2.465803 3.691861 0.000000 4.700523 6.813778 3.744764 3.752878 2.457080 3.744231 1.412669 2.632776 2.851533 0.000000 5.980866 2.501574 7.495834 2.643488 3.770933 1.406472 3.695479 2.470051 5.129503 5.035840 0.000000 6.578100 3.692751 6.840854 3.755295 3.748397 2.457479 2.633382 1.415433 5.033369 3.350763 2.861441 0.000000 2.844194 8.420623 1.393321 3.920564 2.454125 4.778973 2.849134 4.300580 1.436084 2.472149 6.183397 5.453386 0.000000 4.170073 8.090380 2.455320 4.326573 2.817495 4.743051 2.439092 3.865329 2.465691 1.408182 6.118415 4.737442 1.428599 0.000000 7.224000 1.408190 8.389390 3.893361 4.751585 2.426070 4.272692 2.821460 6.153564 5.426214 1.420684 2.454749 7.020203 6.686689 0.000000 7.476528 2.383335 8.105911 4.323973 4.743025 2.813636 3.863541 2.437563 6.113653 4.736431 2.470606 1.408299 6.712599 6.104720 1.420273 0.000000 1.900710 9.055607 3.613843 4.168648 3.723637 5.526014 4.915901 5.868287 2.856474 5.350791 6.629806 7.215243 3.565432 4.785924 7.839865 8.091692 0.000000 8.667177 1.462442 10.379290 5.417775 6.652424 4.290907 6.505278 5.135135 7.993037 7.767783 2.886349 4.906055 9.069476 8.944198 2.453707 3.723938 9.221102 0.000000 3.300464 5.451958 5.393184 1.107487 2.192167 2.199837 3.185994 3.187616 3.009122 4.448728 3.016499 4.456066 4.344512 4.902223 4.326716 4.905789 3.676852 5.558166 0.000000 3.299266 5.452962 5.382282 1.106884 2.187907 2.199114 3.178353 3.181753 3.007947 4.440739 3.018711 4.449603 4.334191 4.891824 4.326293 4.901673 4.482096 5.560375 1.769372 0.000000 5.796405 6.860086 4.622393 4.603885 3.457657 4.284210 2.186582 2.957335 3.947456 1.095971 5.425509 3.194987 3.458940 2.169270 5.537356 4.596333 6.388191 7.967707 5.320417 5.312263 0.000000 6.093586 2.794158 7.999704 2.924509 4.307758 2.175933 4.529252 3.460970 5.561854 5.919659 1.094588 3.956005 6.761866 6.886440 2.199071 3.468508 6.714488 2.585306 3.044683 3.050264 6.409280 0.000000 7.115963 4.553155 6.907827 4.607764 4.291046 3.458564 2.960713 2.191432 5.424490 3.199430 3.957084 1.095702 5.564750 4.599994 3.444363 2.170037 7.724697 5.862017 5.328057 5.319749 2.692312 5.051663 0.000000 5.024399 8.987652 2.683369 5.422248 3.914290 5.777017 3.434124 4.790063 3.455809 2.174439 7.129476 5.485945 2.180262 1.096855 7.597370 6.886459 5.537023 9.915406 5.984531 5.971673 2.496015 7.937666 5.159965 0.000000 8.548354 2.546564 9.026753 5.418099 5.784303 3.907311 4.801417 3.441577 7.133424 5.505443 3.445537 2.188668 7.637226 6.905692 2.163136 1.094323 9.138312 4.006214 5.983227 5.978483 5.181584 4.352824 2.521279 7.593448 0.000000 2.570589 10.136337 1.020765 5.206502 4.020949 6.395620 4.812220 6.197974 2.629531 4.546340 7.750834 7.444085 2.080872 3.361420 8.768587 8.634589 3.189501 10.602253 5.403918 5.344040 5.497689 8.127970 7.626332 3.689712 9.607496 0.000000 4.080117 10.484405 1.015729 5.984273 4.548782 6.875295 4.836430 6.308246 3.376701 4.068746 8.280636 7.340966 2.100315 2.668370 9.078746 8.667186 4.518390 11.165912 6.329789 6.297506 4.773063 8.853958 7.266106 2.463527 9.525744 1.760008 0.000000 2.495870 8.310535 4.324320 3.726768 3.540258 4.967971 4.671315 5.412995 3.074816 5.286792 5.960798 6.710417 3.965759 4.987570 7.152552 7.474484 1.099959 8.441436 3.022451 4.204315 6.275910 6.012119 7.290493 5.825770 8.507891 4.079794 5.229783 0.000000 2.454101 9.852084 4.351455 4.987040 4.706520 6.404134 5.963592 6.868852 3.820024 6.423971 7.420896 8.232272 4.516113 5.805236 8.692834 9.047335 1.101509 9.891790 4.411003 5.145646 7.471672 7.377667 8.784128 6.512154 10.107116 3.727877 5.213116 1.806363 0.000000 2.494391 9.569544 3.049768 4.755944 3.995816 5.994440 4.977643 6.089705 2.971928 5.127115 7.192606 7.371964 3.223917 4.372753 8.297439 8.374429 1.100524 9.872540 4.381572 5.192788 6.105960 7.413446 7.737277 4.958567 9.379175 2.761973 3.819988 1.806631 1.807417 0.000000 8.332254 2.133516 10.187624 5.187129 6.488445 4.217446 6.478606 5.192626 7.779087 7.782511 2.869941 5.142917 8.915629 8.890102 2.778743 4.098165 8.690514 1.108061 5.109259 5.415704 8.067873 2.374458 6.140483 9.889834 4.510810 10.367087 11.012490 7.837034 9.312303 9.368920 0.000000 9.766044 2.047856 11.455698 6.516055 7.731192 5.357433 7.519421 6.113001 9.081418 8.740199 3.960300 5.725743 10.134600 9.956434 3.332220 4.430849 10.298479 1.100145 6.644888 6.647499 8.865004 3.678834 6.600837 10.903046 4.470927 11.694527 12.227496 9.497320 10.958723 10.947185 1.804500 0.000000 8.334896 2.133262 10.185831 5.189621 6.490394 4.219530 6.478437 5.192126 7.782234 7.781878 2.873283 5.140085 8.914515 8.888447 2.778509 4.094892 9.071728 1.108043 5.415605 5.113966 8.066434 2.381006 6.136283 9.886262 4.505649 10.339223 10.997851 8.378337 9.692780 9.786874 1.808975 1.804539 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15NOS</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="-3.149309"
                                 y3="-1.802572"
                                 z3="-0.500548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.169513"
                                 y3="-0.273754"
                                 z3="0.068554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.536301"
                                 y3="0.926714"
                                 z3="-0.22744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.120137"
                                 y3="-1.14204"
                                 z3="-0.269154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.939687"
                                 y3="-0.049809"
                                 z3="-0.174113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.424735"
                                 y3="-0.367369"
                                 z3="-0.10987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3109"
                                 y3="1.220043"
                                 z3="0.01403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.147484"
                                 y3="1.021509"
                                 z3="0.053797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.336948"
                                 y3="-0.161138"
                                 z3="-0.246073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.104705"
                                 y3="2.382966"
                                 z3="0.128563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.74351"
                                 y3="-0.856229"
                                 z3="-0.113398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.215032"
                                 y3="1.936589"
                                 z3="0.216336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.148402"
                                 y3="1.019572"
                                 z3="-0.147083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.506762"
                                 y3="2.281346"
                                 z3="0.045588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.804923"
                                 y3="0.07354"
                                 z3="0.051752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.539994"
                                 y3="1.459324"
                                 z3="0.214812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.590655"
                                 y3="-2.207336"
                                 z3="1.303358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.507897"
                                 y3="-1.686311"
                                 z3="-0.101496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.011241"
                                 y3="-1.911833"
                                 z3="0.51614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.06451"
                                 y3="-1.67793"
                                 z3="-1.236067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.641974"
                                 y3="3.36557"
                                 z3="0.275265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.937538"
                                 y3="-1.925792"
                                 z3="-0.241889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.025699"
                                 y3="3.008419"
                                 z3="0.342412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.126705"
                                 y3="3.182769"
                                 z3="0.124311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.391236"
                                 y3="2.136031"
                                 z3="0.337274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.945309"
                                 y3="0.036484"
                                 z3="-0.514084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.110737"
                                 y3="1.764396"
                                 z3="-0.223253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.669132"
                                 y3="-2.351224"
                                 z3="1.886454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.178342"
                                 y3="-3.138733"
                                 z3="1.282252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.188944"
                                 y3="-1.387306"
                                 z3="1.72851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.079051"
                                 y3="-2.306377"
                                 z3="0.710545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.606352"
                                 y3="-1.727555"
                                 z3="-0.056619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.161018"
                                 y3="-2.070681"
                                 z3="-1.081136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.2315999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NOS/c1-17-10-3-4-11-9(7-10)8-13-12(11)5-6-14(16)15(13)18-2/h3-7H,8,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,12,10,14,11,4,6,15,8,7,5,13,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33SONCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s5;s7;s6;s8;s3s9;s10s13;s2s11;s12s15;s1;s2;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8362780 0.1921625 0.1607793</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= 10153 NPrTT= 51143 LenC2= 8873 LenP2D= 28624.</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= 218 RedAO= T EigKep= 2.25D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.34138192702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.41921644030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077834513274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.57961759667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160401156369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.58322570500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003608108334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.61854027607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035314571065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62027485295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001734576882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62035437085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079517901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62039345816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039087313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62039636883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002910668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051371173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117342903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051388545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051394035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051410347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051411599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051411691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051411699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051411695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.62051411697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1107.62051412</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">1.102932826222e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256326307930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.716302317745e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   402653184 MDV=   117564765</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117564765 LenY=   117516800</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652632 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=290185735.</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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 9.00D+02 1.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.83D+02 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 9.64D-01 7.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.90D-04 2.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.09D-07 2.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 7.49D-12 2.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.42D-15 4.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 489 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 208.67 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">324.749 -7.995 201.892 0.212 3.378 99.360</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">601.415 -15.356 412.589 8.837 20.161 166.276</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">PT2324.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T18:07:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-88.08263 -18.78482 -14.00402 -9.95513 -9.95102 -9.94606 -9.92345 -9.91791 -9.90961 -9.90557 -9.90296 -9.90103 -9.89894 -9.89840 -9.89812 -9.89765 -9.89673 -9.89407 -7.68330 -5.70662 -5.70191 -5.69221 -0.95958 -0.84141 -0.79759 -0.75676 -0.71984 -0.71486 -0.67958 -0.66491 -0.65255 -0.62261 -0.61348 -0.58551 -0.55165 -0.53519 -0.52342 -0.50197 -0.47280 -0.46685 -0.45318 -0.43019 -0.42519 -0.40712 -0.39751 -0.39470 -0.38967 -0.38213 -0.37820 -0.37266 -0.36132 -0.35733 -0.35195 -0.34051 -0.33242 -0.32498 -0.31699 -0.30680 -0.29599 -0.28612 -0.27473 -0.27118 -0.25416 -0.21977 -0.21262 -0.19932 -0.19687 -0.15463</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.04553 -0.03608 -0.02455 0.00651 0.02762 0.03032 0.04917 0.06518 0.08843 0.09181 0.09991 0.10256 0.11379 0.11570 0.13354 0.13586 0.14481 0.14608 0.14840 0.16254 0.16610 0.17099 0.17700 0.18198 0.18540 0.19358 0.20787 0.21242 0.21819 0.22320 0.23439 0.23580 0.24564 0.24727 0.26328 0.26421 0.27226 0.27684 0.28274 0.29156 0.29416 0.30284 0.31037 0.31752 0.32025 0.33310 0.34350 0.34498 0.34945 0.35658 0.36688 0.38139 0.38494 0.39597 0.39706 0.40254 0.40974 0.41369 0.41689 0.42086 0.42557 0.43627 0.44116 0.45570 0.45936 0.46726 0.46976 0.48229 0.48804 0.49164 0.51729 0.52587 0.53212 0.55097 0.55670 0.56685 0.58377 0.59619 0.61293 0.62304 0.63849 0.64921 0.66563 0.66778 0.67883 0.72069 0.73194 0.75471 0.76679 0.78876 0.79803 0.82083 0.82815 0.84937 0.87187 0.87850 0.89019 0.93113 0.94063 0.95005 0.96713 0.97580 0.99585 1.00317 1.02922 1.03750 1.05113 1.05748 1.07437 1.08585 1.09351 1.09636 1.11622 1.12273 1.15712 1.17416 1.18429 1.19111 1.22228 1.23720 1.26261 1.28659 1.36252 1.41413 1.45499 1.46483 1.49046 1.79738 5.15285 5.21019 5.21463 7.51306 22.28024 22.45883 22.51716 22.54603 22.55612 22.58725 22.60787 22.63430 22.65998 22.69003 22.73476 22.74751 22.77270 22.81549 22.85168 31.50423 41.56723 191.77057</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.150181 -0.267777 -0.683611 -0.705637 0.325442 0.315019 0.221436 0.185341 -0.678618 -0.414694 -0.588296 -0.377685 0.591173 -0.429033 0.326125 -0.369256 -0.840311 -0.536015 0.243945 0.257135 0.235823 0.253318 0.237376 0.216797 0.246888 0.314289 0.300243 0.266457 0.249748 0.272622 0.218602 0.243449 0.219522</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.150181 -0.267777 -0.069079 -0.204556 0.325442 0.315019 0.221436 0.185341 -0.678618 -0.178870 -0.334978 -0.140309 0.591173 -0.212236 0.326125 -0.122368 -0.051483 0.145558</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">-8.36868524e-01 -4.94413953e-01 3.33405625e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24749328e+02 -7.99524545e+00 2.01891533e+02 2.11543554e-01 3.37810581e+00 9.93599582e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.4770 -3.1779 -0.0022 -0.0018 -0.0013 2.8715 31.7713 52.3816 66.3345</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" id="a1.59" size="3">-0.000000438 0.000005119 -0.000012677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000004066 -0.000006214 -0.000007718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000006539 -0.000014282 -0.000008248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000018513 -0.000006805 -0.000022748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000003017 0.000006319 0.000007060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000015927 -0.000004778 0.000001314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000035326 -0.000011666 0.000006290</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.967673"
                        y3="-0.234435"
                        z3="0.021028"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.789513"
                        y3="0.46351"
                        z3="-0.183285"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.031893"
                        y3="-1.356681"
                        z3="-0.309218"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.146536"
                        y3="-0.324377"
                        z3="-0.178265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.231653"
                        y3="-0.519265"
                        z3="-0.137031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.583489"
                        y3="0.971201"
                        z3="0.040258"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.883526"
                        y3="0.848332"
                        z3="0.065761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.536582"
                        y3="-0.506777"
                        z3="-0.244687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.436026"
                        y3="2.087488"
                        z3="0.190983"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.574081"
                        y3="-0.938116"
                        z3="-0.161794"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.903049"
                        y3="1.813412"
                        z3="0.246437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.407789"
                        y3="0.626757"
                        z3="-0.108911"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.831451"
                        y3="1.914822"
                        z3="0.113841"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58673"
                        y3="0.041237"
                        z3="0.021926"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.251065"
                        y3="1.406407"
                        z3="0.223952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.670132"
                        y3="-2.656382"
                        z3="1.256548"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.378035"
                        y3="-1.622298"
                        z3="-0.189156"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.117023"
                        y3="-2.152947"
                        z3="0.455793"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.066724"
                        y3="-1.868797"
                        z3="-1.289889"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.024122"
                        y3="3.088721"
                        z3="0.361337"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.822698"
                        y3="-1.992246"
                        z3="-0.320295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.658984"
                        y3="2.870115"
                        z3="0.402556"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.496988"
                        y3="2.780121"
                        z3="0.22065"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.066723"
                        y3="2.123265"
                        z3="0.359449"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.153639"
                        y3="-0.438966"
                        z3="-0.491362"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.406839"
                        y3="1.269547"
                        z3="-0.152983"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.738009"
                        y3="-2.767293"
                        z3="1.829919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.208549"
                        y3="-3.616387"
                        z3="1.213885"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.3072"
                        y3="-1.880431"
                        z3="1.707323"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.988237"
                        y3="-2.285388"
                        z3="0.608446"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.477451"
                        y3="-1.607136"
                        z3="-0.152105"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.044354"
                        y3="-1.998071"
                        z3="-1.176684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.2315999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15NOS/c1-17-10-3-4-11-9(7-10)8-13-12(11)5-6-14(16)15(13)18-2/h3-7H,8,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,12,10,14,11,4,6,15,8,7,5,13,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33SONCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s5;s7;s6;s8;s3s9;s10s13;s2s11;s12s15;s1;s2;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
