<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042858</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-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.2092" y3="0.0413" z3="1.5524"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.5782"
                        y3="-1.2406"
                        z3="2.1330"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0590"
                        y3="1.1809"
                        z3="2.4173"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.4804"
                        y3="-1.9769"
                        z3="-1.3834"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.9501"
                        y3="-2.7857"
                        z3="0.1503"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2786"
                        y3="-0.1916"
                        z3="0.6202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9167"
                        y3="0.8861"
                        z3="0.0309"/>
                  <atom elementType="C" id="a8" x3="1.4953" y3="0.4621" z3="0.4415"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0875"
                        y3="0.6712"
                        z3="-0.6963"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7764"
                        y3="-1.4788"
                        z3="0.5040"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0148"
                        y3="-0.4719"
                        z3="-0.4548"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3724"
                        y3="2.2735"
                        z3="0.1631"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6027"
                        y3="-0.6189"
                        z3="-0.8233"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9472"
                        y3="-1.6939"
                        z3="-0.2233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.0007"
                        y3="1.7620"
                        z3="0.4651"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.8111"
                        y3="1.8039"
                        z3="-1.3486"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.0396"
                        y3="-0.1060"
                        z3="-1.3276"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0255"
                        y3="2.1280"
                        z3="-0.4077"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5449"
                        y3="1.1939"
                        z3="-1.3040"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.5129"
                        y3="-1.8386"
                        z3="-0.5087"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.2921"
                        y3="-2.3351"
                        z3="0.9621"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3846"
                        y3="2.6206"
                        z3="1.1982"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3804"
                        y3="2.3501"
                        z3="-0.2775"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9555"
                        y3="3.0248"
                        z3="-0.3762"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5137"
                        y3="-0.8049"
                        z3="-1.3860"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.3485"
                        y3="-2.6984"
                        z3="-0.3219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.6254"
                        y3="2.5113"
                        z3="1.1559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1816"
                        y3="2.2858"
                        z3="-2.1040"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7133"
                        y3="1.4576"
                        z3="-1.8659"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.1388"
                        y3="2.5382"
                        z3="-0.6053"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.4530"
                        y3="-0.8247"
                        z3="-2.0307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.4204"
                        y3="3.1395"
                        z3="-0.3884"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3430"
                        y3="1.4787"
                        z3="-1.9832"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.1504"
                        y3="-2.9002"
                        z3="-1.4157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2230999999998</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/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,18,14,13,17,15,10,9,7,11,6,8,20,4,5,2,3,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34SO1O1OO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s7;s9;s10s13;s8;s9;s11;s15;s17s18;s4s5s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s4;/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-8193.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=000042858.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000042858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 6 8 20 34 20 7 10 9 12 11 15 13 16 14 21 17 20 22 23 24 14 25 26 18 27 28 29 30 19 31 19 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4548 1.4556 1.7711 1.7508 1.3603 0.981 1.2339 1.3842 1.385 1.3949 1.4962 1.3948 1.3949 1.395 1.494 1.395 1.0852 1.3949 1.4569 1.0918 1.0881 1.0933 1.3947 1.0868 1.0862 1.395 1.0861 1.095 1.0961 1.095 1.3949 1.0871 1.3949 1.086 1.086</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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">2 2 2 3 3 6 20 1 1 7 6 6 9 1 1 11 7 7 13 6 6 14 8 8 17 7 7 7 22 22 23 9 9 14 10 10 13 8 8 18 9 9 9 28 28 29 11 11 19 15 15 19 17 17 18 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">3 6 8 6 8 8 34 7 10 10 9 12 12 11 15 15 13 16 16 14 21 21 17 20 20 22 23 24 23 24 24 14 25 25 13 26 26 18 27 27 28 29 30 29 30 30 19 31 31 19 32 32 18 33 33 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">119.9644 107.8937 106.1819 105.1248 108.9177 108.3439 111.8508 120.5949 117.9246 121.4805 119.2708 121.1081 119.621 121.3578 118.6465 119.9957 119.9956 121.1532 118.8512 119.2559 122.5163 118.2274 120.0019 121.5743 118.4238 111.9931 111.1705 113.5537 111.8195 104.0773 103.7749 120.0047 120.9975 118.9978 119.9925 120.0007 120.0068 120.0061 121.9043 118.0874 110.8797 111.418 110.9146 106.6565 110.1933 106.6119 119.9997 120.706 119.2943 119.9927 120.0249 119.9823 120.0038 120.0025 119.9937 122.3005 112.3739 125.3255</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">2 2 3 3 8 8 2 2 3 3 6 6 34 34 1 1 10 10 1 1 7 7 6 6 12 12 6 6 6 9 9 9 1 1 15 15 1 1 11 11 7 7 16 16 7 7 7 13 13 13 6 6 21 21 8 8 20 20 8 8 17 17 9 9 25 25 8 8 27 27 11 11 31 31 15 15 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 6 6 6 6 6 8 8 8 8 8 8 20 20 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 20 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">7 10 7 10 7 10 11 15 11 15 11 15 5 11 9 12 9 12 14 21 14 21 13 16 13 16 22 23 24 22 23 24 17 20 17 20 18 27 18 27 14 25 14 25 28 29 30 28 29 30 13 26 13 26 19 31 19 31 4 5 4 5 10 26 10 26 19 32 19 32 18 33 18 33 17 33 17 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">175.3967 -4.56 46.2765 -133.6802 -70.0471 109.9962 45.6718 -134.3221 176.1541 -3.8398 -70.0035 110.0026 -0.2317 179.8196 -179.9495 -0.0261 0.0056 179.929 179.9559 0.1979 -0.0004 -179.7584 -0.0033 179.9433 -179.9279 0.0188 -64.2869 61.6068 178.1822 115.6363 -118.47 -1.8946 179.9997 -0.0024 -0.0064 179.9914 -179.9983 0.5465 0.0078 -179.4475 -0.004 179.9948 -179.9519 0.0469 62.0269 -179.3422 -60.7442 -118.0259 0.6051 119.203 -0.007 -179.9783 179.7613 -0.2099 0.0032 179.9919 -179.9947 -0.006 89.9473 -89.9996 -90.0549 89.9983 0.0093 179.9805 -179.9896 -0.0183 -0.0058 -179.8938 179.4699 -0.418 -0.0013 179.9756 -179.9902 -0.0133 0.0026 -179.9743 179.8906 -0.0863</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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 59114 LenC2= 10598 LenP2D= 34186.</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= 236 RedAO= T EigKep= 5.06D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 181</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00402 0.00722 0.00836 0.00913 0.01558 0.01624 0.01674 0.01758 0.01867 0.02056 0.02131 0.02156 0.02156 0.02157 0.02159 0.02159 0.02162 0.02172 0.02183 0.02201 0.02257 0.02300 0.02461 0.03242 0.05992 0.07121 0.07189 0.07243 0.07261 0.09314 0.10165 0.13746 0.15155 0.15604 0.15905 0.15981 0.15987 0.15997 0.15999 0.16000 0.16002 0.16005 0.16026 0.16037 0.16064 0.16186 0.16213 0.20884 0.21184 0.22007 0.22159 0.22710 0.23828 0.24368 0.24674 0.24756 0.24977 0.25481 0.25642 0.26049 0.27430 0.32692 0.33024 0.34104 0.34167 0.34237 0.34366 0.34586 0.34997 0.35118 0.35165 0.35249 0.35265 0.35278 0.35332 0.35340 0.35951 0.38052 0.39994 0.42299 0.43063 0.44241 0.45279 0.46322 0.46465 0.46526 0.46644 0.47602 0.48115 0.50517 0.51547 0.53529 0.55590 0.61254 0.88892 0.92089</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.48792211D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141981 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000080 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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="171">3.08609 3.10438 3.62568 3.70611 2.62911 1.87841 2.36465 2.66722 2.64843 2.70886 2.86959 2.67432 2.65052 2.67965 2.87255 2.66382 2.06976 2.68604 2.82140 2.08655 2.09161 2.07872 2.66881 2.07165 2.06899 2.67218 2.07202 2.08945 2.08413 2.09091 2.66302 2.06928 2.67040 2.06909 2.06874 2.07160 1.87411 1.88134 1.86490 1.79854 1.97676 1.93186 2.11862 1.97128 2.19056 2.02449 2.13286 2.12582 2.18967 1.94821 2.13281 2.08634 2.11269 2.08414 2.05003 2.08799 2.14509 2.05335 2.20026 2.02955 1.92772 1.93952 1.94943 1.87701 1.89256 1.87502 2.12896 2.07159 2.08261 2.08577 2.09581 2.10161 2.08056 2.07332 2.12840 1.95303 1.93124 1.94949 1.88027 1.86947 1.87675 2.11193 2.05322 2.11804 2.09381 2.08701 2.10218 2.09364 2.09156 2.09796 2.14811 1.94642 2.18752 -3.10145 0.11530 0.94161 -2.12482 -1.02653 2.19022 0.77308 -2.20159 2.97740 0.00274 -1.29767 2.01085 0.12597 -3.06443 -3.07817 0.06737 -0.02162 3.12391 3.07122 -0.05819 0.00845 -3.12096 0.01735 -3.13149 -3.12817 0.00618 -0.82404 1.25769 -2.93187 2.32172 -1.87973 0.21389 -2.95070 0.19971 0.00733 -3.12545 2.99375 -0.10313 0.01279 -3.08409 -0.00142 3.13332 -3.13589 -0.00115 0.99464 3.09170 -1.10124 -2.15418 -0.05712 2.03312 0.00908 -3.13058 3.13806 -0.00160 -0.01850 3.12224 3.11515 -0.02730 0.41742 -2.77432 -2.71547 0.37599 -0.01244 3.12721 3.13605 -0.00748 -0.02206 3.14034 3.07335 -0.04744 0.00949 -3.13861 -3.13122 0.00387 0.01118 -3.12388 3.13179 -0.00328</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00006 0.00006 -0.00001 0.00008 -0.00008 -0.00001 0.00010 -0.00002 0.00000 0.00004 0.00001 0.00008 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00004 -0.00004 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00017 -0.00014 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00009 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 0.00005 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00008 0.00005 0.00013 0.00046 -0.00018 0.00000 0.00016 -0.00006 0.00001 0.00005 -0.00003 0.00001 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00012 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00017 0.00004 0.00049 0.00014 0.00001 -0.00057 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00002 -0.00012 0.00008 0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00009 -0.00010 0.00023 -0.00014 0.00008 0.00001 -0.00003 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00053 -0.00063 -0.00043 -0.00054 -0.00024 -0.00034 0.00030 0.00045 0.00036 0.00051 0.00027 0.00042 -0.00004 -0.00016 -0.00030 -0.00050 -0.00019 -0.00038 0.00029 0.00011 0.00018 0.00001 0.00007 0.00003 0.00026 0.00022 0.00070 0.00077 0.00075 0.00050 0.00056 0.00055 0.00006 0.00021 -0.00013 0.00002 0.00005 -0.00005 0.00020 0.00010 0.00005 0.00000 0.00009 0.00003 -0.00009 -0.00010 -0.00011 -0.00012 -0.00013 -0.00014 -0.00004 -0.00010 0.00013 0.00008 0.00003 0.00002 -0.00011 -0.00012 0.00054 0.00042 0.00069 0.00057 -0.00006 -0.00001 -0.00001 0.00005 -0.00017 -0.00017 -0.00006 -0.00006 0.00000 -0.00008 0.00001 -0.00007 0.00007 0.00015 0.00007 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00019 0.00003 -0.00004 0.00060 -0.00010 -0.00002 0.00003 0.00000 -0.00001 0.00005 0.00002 0.00001 0.00006 -0.00001 0.00003 0.00000 -0.00004 0.00003 -0.00010 -0.00004 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00020 0.00001 0.00009 0.00025 -0.00021 0.00006 0.00022 -0.00002 0.00003 0.00000 0.00001 0.00004 -0.00006 0.00046 -0.00039 -0.00008 -0.00001 -0.00002 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00009 -0.00006 -0.00003 -0.00001 0.00007 0.00001 0.00001 -0.00004 -0.00005 0.00008 -0.00017 0.00010 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00008 -0.00006 0.00032 0.00023 0.00040 0.00031 0.00047 0.00039 0.00078 0.00086 0.00047 0.00055 0.00067 0.00075 -0.00081 -0.00030 -0.00021 0.00006 -0.00011 0.00016 0.00010 0.00018 0.00001 0.00009 0.00009 0.00018 -0.00017 -0.00008 0.00195 0.00200 0.00198 0.00223 0.00228 0.00226 0.00026 0.00008 0.00016 -0.00002 -0.00012 0.00004 -0.00011 0.00005 0.00001 0.00003 -0.00007 -0.00006 -0.00057 -0.00052 -0.00053 -0.00048 -0.00044 -0.00044 0.00010 0.00020 0.00001 0.00012 -0.00018 -0.00010 -0.00002 0.00006 -0.00181 -0.00128 -0.00198 -0.00146 -0.00011 -0.00021 -0.00012 -0.00023 0.00007 0.00009 -0.00010 -0.00008 0.00014 0.00000 0.00006 -0.00008 -0.00008 0.00006 -0.00011 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00026 0.00008 0.00009 0.00105 -0.00028 -0.00002 0.00019 -0.00006 0.00000 0.00010 -0.00001 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00015 -0.00012 -0.00003 0.00001 0.00003 0.00006 0.00000 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00037 0.00005 0.00058 0.00039 -0.00020 -0.00051 0.00028 -0.00001 0.00003 0.00000 0.00000 0.00010 -0.00010 0.00048 -0.00050 0.00000 0.00001 -0.00003 0.00003 0.00002 0.00010 -0.00012 -0.00011 0.00027 -0.00016 0.00004 0.00004 -0.00002 0.00005 -0.00007 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00008 -0.00002 0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00005 0.00009 -0.00021 0.00012 -0.00005 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00003 0.00008 -0.00009 -0.00021 -0.00040 -0.00003 -0.00022 0.00024 0.00005 0.00108 0.00131 0.00084 0.00106 0.00094 0.00117 -0.00085 -0.00046 -0.00051 -0.00044 -0.00029 -0.00022 0.00039 0.00030 0.00019 0.00010 0.00016 0.00021 0.00009 0.00014 0.00266 0.00277 0.00273 0.00273 0.00284 0.00281 0.00032 0.00029 0.00003 0.00001 -0.00007 -0.00001 0.00009 0.00015 0.00007 0.00002 0.00001 -0.00003 -0.00066 -0.00062 -0.00063 -0.00061 -0.00057 -0.00058 0.00005 0.00010 0.00015 0.00020 -0.00015 -0.00008 -0.00013 -0.00006 -0.00126 -0.00086 -0.00129 -0.00088 -0.00018 -0.00022 -0.00013 -0.00018 -0.00010 -0.00008 -0.00017 -0.00014 0.00014 -0.00008 0.00007 -0.00015 -0.00001 0.00021 -0.00004 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">3.08583 3.10445 3.62578 3.70716 2.62883 1.87839 2.36485 2.66716 2.64843 2.70896 2.86958 2.67435 2.65052 2.67961 2.87258 2.66381 2.06973 2.68619 2.82128 2.08652 2.09162 2.07875 2.66887 2.07165 2.06899 2.67219 2.07207 2.08944 2.08413 2.09092 2.66298 2.06929 2.67041 2.06909 2.06874 2.07123 1.87416 1.88191 1.86529 1.79834 1.97625 1.93213 2.11861 1.97131 2.19055 2.02449 2.13296 2.12573 2.19015 1.94771 2.13280 2.08634 2.11266 2.08416 2.05005 2.08809 2.14498 2.05324 2.20052 2.02939 1.92777 1.93955 1.94941 1.87706 1.89249 1.87498 2.12893 2.07161 2.08262 2.08576 2.09581 2.10161 2.08066 2.07324 2.12839 1.95304 1.93129 1.94950 1.88027 1.86945 1.87670 2.11202 2.05301 2.11815 2.09375 2.08702 2.10222 2.09362 2.09157 2.09797 2.14813 1.94650 2.18743 -3.10166 0.11490 0.94158 -2.12504 -1.02629 2.19027 0.77416 -2.20028 2.97823 0.00380 -1.29673 2.01202 0.12512 -3.06489 -3.07868 0.06693 -0.02191 3.12369 3.07161 -0.05790 0.00864 -3.12086 0.01751 -3.13128 -3.12808 0.00632 -0.82139 1.26046 -2.92914 2.32445 -1.87689 0.21670 -2.95038 0.20000 0.00736 -3.12545 2.99368 -0.10314 0.01288 -3.08394 -0.00135 3.13334 -3.13587 -0.00118 0.99399 3.09109 -1.10187 -2.15479 -0.05769 2.03254 0.00913 -3.13048 3.13821 -0.00140 -0.01865 3.12216 3.11503 -0.02735 0.41616 -2.77517 -2.71676 0.37510 -0.01262 3.12699 3.13592 -0.00766 -0.02216 3.14026 3.07318 -0.04758 0.00963 -3.13869 -3.13115 0.00372 0.01117 -3.12367 3.13175 -0.00309</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">0.000174 0.000029 0.006436 0.001420</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">-3.551361e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 6 8 20 34 20 7 10 9 12 11 15 13 16 14 21 17 20 22 23 24 14 25 26 18 27 28 29 30 19 31 19 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.6331 1.6428 1.9186 1.9612 1.3913 0.994 1.2513 1.4114 1.4015 1.4335 1.5185 1.4152 1.4026 1.418 1.5201 1.4096 1.0953 1.4214 1.493 1.1042 1.1068 1.1 1.4123 1.0963 1.0949 1.4141 1.0965 1.1057 1.1029 1.1065 1.4092 1.095 1.4131 1.0949 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">2 2 2 3 3 6 20 1 1 7 6 6 9 1 1 11 7 7 13 6 6 14 8 8 17 7 7 7 22 22 23 9 9 14 10 10 13 8 8 18 9 9 9 28 28 29 11 11 19 15 15 19 17 17 18 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">3 6 8 6 8 8 34 7 10 10 9 12 12 11 15 15 13 16 16 14 21 21 17 20 20 22 23 24 23 24 24 14 25 25 13 26 26 18 27 27 28 29 30 29 30 30 19 31 31 19 32 32 18 33 33 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">118.6938 107.3785 107.7926 106.8507 103.0486 113.2602 110.6872 121.3879 112.946 125.5098 115.9949 122.2041 121.8006 125.4591 111.6244 122.2009 119.5382 121.0483 119.4122 117.4583 119.6329 122.9049 117.6483 126.0654 116.2846 110.4504 111.1261 111.6939 107.5448 108.4357 107.4307 121.9803 118.6936 119.3249 119.5057 120.0808 120.4135 119.2076 118.7923 121.9484 111.9004 110.6517 111.6975 107.7316 107.113 107.5298 121.0044 117.641 121.3545 119.9663 119.5767 120.4462 119.9568 119.8376 120.2045 123.0774 111.5215 125.3358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">2 2 3 3 8 8 2 2 3 3 6 6 34 34 1 1 10 10 1 1 7 7 6 6 12 12 6 6 6 9 9 9 1 1 15 15 1 1 11 11 7 7 16 16 7 7 7 13 13 13 6 6 21 21 8 8 20 20 8 8 17 17 9 9 25 25 8 8 27 27 11 11 31 31 15 15 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">6 6 6 6 6 6 8 8 8 8 8 8 20 20 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 20 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">7 10 7 10 7 10 11 15 11 15 11 15 5 11 9 12 9 12 14 21 14 21 13 16 13 16 22 23 24 22 23 24 17 20 17 20 18 27 18 27 14 25 14 25 28 29 30 28 29 30 13 26 13 26 19 31 19 31 4 5 4 5 10 26 10 26 19 32 19 32 18 33 18 33 17 33 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-177.6999 6.6063 53.9506 -121.7433 -58.8156 125.4906 44.294 -126.1416 170.5924 0.1568 -74.3512 115.2132 7.2178 -175.579 -176.3661 3.8598 -1.2388 178.9871 175.9677 -3.3343 0.484 -178.818 0.9941 -179.421 -179.2307 0.3542 -47.2142 72.0604 -167.9838 133.0247 -107.7008 12.2551 -169.0626 11.4424 0.4197 -179.0753 171.5293 -5.9088 0.7328 -176.7054 -0.0813 179.5259 -179.673 -0.0659 56.9889 177.1416 -63.0962 -123.4257 -3.273 116.4892 0.5202 -179.3691 179.7976 -0.0917 -1.0597 178.8914 178.485 -1.5639 23.9162 -158.9566 -155.5849 21.5424 -0.7129 179.176 179.6824 -0.4287 -1.264 179.928 176.09 -2.718 0.5436 -179.829 -179.4056 0.2218 0.6407 -178.9853 179.4382</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="0.2092" y3="0.0413" z3="1.5524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.5782"
                                 y3="-1.2406"
                                 z3="2.1330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0590"
                                 y3="1.1809"
                                 z3="2.4173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.4804"
                                 y3="-1.9769"
                                 z3="-1.3834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.9501"
                                 y3="-2.7857"
                                 z3="0.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2786"
                                 y3="-0.1916"
                                 z3="0.6202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9167"
                                 y3="0.8861"
                                 z3="0.0309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.4953" y3="0.4621" z3="0.4415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0875"
                                 y3="0.6712"
                                 z3="-0.6963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7764"
                                 y3="-1.4788"
                                 z3="0.5040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0148"
                                 y3="-0.4719"
                                 z3="-0.4548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3724"
                                 y3="2.2735"
                                 z3="0.1631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6027"
                                 y3="-0.6189"
                                 z3="-0.8233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9472"
                                 y3="-1.6939"
                                 z3="-0.2233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.0007"
                                 y3="1.7620"
                                 z3="0.4651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.8111"
                                 y3="1.8039"
                                 z3="-1.3486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.0396"
                                 y3="-0.1060"
                                 z3="-1.3276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.0255"
                                 y3="2.1280"
                                 z3="-0.4077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.5449"
                                 y3="1.1939"
                                 z3="-1.3040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.5129"
                                 y3="-1.8386"
                                 z3="-0.5087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.2921"
                                 y3="-2.3351"
                                 z3="0.9621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.3846"
                                 y3="2.6206"
                                 z3="1.1982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.3804"
                                 y3="2.3501"
                                 z3="-0.2775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.9555"
                                 y3="3.0248"
                                 z3="-0.3762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.5137"
                                 y3="-0.8049"
                                 z3="-1.3860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.3485"
                                 y3="-2.6984"
                                 z3="-0.3219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.6254"
                                 y3="2.5113"
                                 z3="1.1559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.1816"
                                 y3="2.2858"
                                 z3="-2.1040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.7133"
                                 y3="1.4576"
                                 z3="-1.8659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.1388"
                                 y3="2.5382"
                                 z3="-0.6053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.4530"
                                 y3="-0.8247"
                                 z3="-2.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.4204"
                                 y3="3.1395"
                                 z3="-0.3884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3430"
                                 y3="1.4787"
                                 z3="-1.9832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.1504"
                                 y3="-2.9002"
                                 z3="-1.4157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2230999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,18,14,13,17,15,10,9,7,11,6,8,20,4,5,2,3,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34SO1O1OO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s7;s9;s10s13;s8;s9;s11;s15;s17s18;s4s5s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.454828 0.000000 1.455566 2.520022 0.000000 3.572898 3.593991 4.970712 0.000000 3.603963 2.863659 4.990961 2.272974 0.000000 1.771098 2.614703 2.569192 3.208705 4.168293 0.000000 2.747381 3.894381 3.038562 3.992881 5.333715 1.384154 0.000000 1.750778 2.569325 2.614633 3.210764 3.292392 2.855482 3.462674 0.000000 4.040007 5.009718 4.373341 4.496048 6.168006 2.397856 1.394910 4.726560 0.000000 2.711541 2.873068 3.699214 2.983878 3.964832 1.384988 2.415835 3.804605 2.789660 0.000000 2.748166 3.058010 3.909137 2.341304 2.392489 3.475727 4.187692 1.394844 5.234354 4.038111 0.000000 3.068278 4.475963 2.828465 4.887784 6.052658 2.508876 1.496201 3.403290 2.499500 3.789351 4.403651 0.000000 4.539867 5.158115 5.128214 4.339307 6.039578 2.769065 2.416046 5.362638 1.394962 2.415890 5.631492 3.783279 0.000000 4.015830 4.264514 4.855815 3.629651 5.031416 2.398463 2.789794 4.982580 2.416011 1.394993 5.115498 4.285973 1.394742 0.000000 2.711550 3.717661 2.896744 4.439329 4.558863 3.820264 4.037543 1.394893 5.331836 4.977025 2.415931 3.425002 6.223082 6.074443 0.000000 5.261689 6.376243 5.352419 5.719496 7.516818 3.777797 2.516769 5.758712 1.494022 4.283486 6.318169 2.907408 2.487837 3.774550 6.088373 0.000000 4.040701 4.395630 5.028092 3.170629 3.248383 4.737943 5.233994 2.416054 6.208376 5.332279 1.394947 5.229718 6.681133 6.291477 2.789715 7.111979 0.000000 4.015950 4.877694 4.288562 4.927446 5.060859 4.996239 5.114687 2.416170 6.290813 6.074409 2.789841 4.437173 7.186878 7.093241 1.394973 6.908649 2.416024 0.000000 4.540309 5.151802 5.180380 4.410378 4.527206 5.374784 5.630788 2.789832 6.680662 6.223216 2.416037 5.243830 7.389554 7.187118 2.415990 7.381384 1.394857 1.394874 0.000000 3.079252 2.865283 4.488845 1.360251 1.233865 3.432127 4.413311 2.489259 5.243851 3.460421 1.456941 5.068100 5.268397 4.471564 3.761722 6.505245 2.450166 4.246419 3.735985 0.000000 2.872217 2.463120 4.000050 2.961661 3.372524 2.170638 3.410775 3.983083 3.874480 1.085197 4.051507 4.678038 3.387015 2.134401 5.279751 5.368055 5.382865 6.359032 6.402001 3.205899 0.000000 3.052613 4.431174 2.305679 5.592843 6.437888 2.872941 2.157362 3.677709 3.207672 4.176183 4.883839 1.091815 4.415970 4.803883 3.568597 3.611245 5.778197 4.719169 5.709330 5.585112 4.962183 0.000000 3.004450 4.429735 2.955042 4.548288 5.656031 2.841279 2.144440 2.756765 3.212863 4.149703 3.705685 1.088145 4.415436 4.790129 2.562607 3.635284 4.339532 3.415616 4.218825 4.602526 4.931420 1.805347 0.000000 4.160132 5.559618 3.847119 5.653765 7.020885 3.434565 2.177447 4.375395 2.631220 4.592302 5.291160 1.093299 4.023645 4.824207 4.237212 2.424749 5.971440 5.061186 5.870895 5.974949 5.564142 1.722800 1.716363 0.000000 5.626369 6.204888 6.184888 5.129778 6.932856 3.855755 3.407564 6.407271 2.165318 3.393973 6.602979 4.663049 1.086806 2.143855 7.242441 2.702015 7.585790 8.148528 8.303190 6.177224 4.270104 5.310688 5.316669 4.714943 0.000000 4.865818 4.854965 5.776937 4.038294 5.320315 3.384684 3.875972 5.833861 3.400368 2.154306 5.808610 5.372149 2.154145 1.086179 7.009171 4.640993 6.967050 7.995585 7.977060 4.940381 2.451413 5.870210 5.856530 5.890536 2.464821 0.000000 2.874671 4.015981 2.489638 5.282330 5.401377 4.003231 4.056276 2.174055 5.387768 5.283760 3.412546 3.166861 6.406904 6.363534 1.086050 6.027310 3.875306 2.133552 3.386906 4.658882 5.660120 3.012281 2.470598 3.928595 7.426102 7.352860 0.000000 5.468507 6.672613 5.604783 5.665697 7.558857 4.144899 2.849023 5.628396 2.144157 4.790456 6.109611 2.900534 3.202312 4.407946 5.807829 1.095047 6.710204 6.436647 6.861344 6.449340 5.858660 3.774364 3.344691 2.243822 3.441285 5.295846 5.812491 0.000000 6.158059 7.160409 6.331262 6.245247 8.153009 4.549474 3.427161 6.697897 2.151654 4.781658 7.140133 3.993012 2.575325 3.968526 7.113650 1.096124 7.927299 7.903468 8.281494 7.174433 5.838387 4.671351 4.700382 3.504395 2.321433 4.638852 7.100752 1.757473 0.000000 5.458506 6.635338 5.255772 6.506042 8.123395 4.139372 2.841111 6.095003 2.144575 4.790383 6.852018 2.883309 3.209705 4.413219 6.280263 1.095025 7.683940 7.178754 7.831639 7.148946 5.857431 3.293178 3.777354 2.248570 3.453456 5.303477 6.027317 1.796118 1.756946 0.000000 4.910275 5.076795 6.011762 3.253139 3.295602 5.460414 6.000892 3.405909 6.840795 5.848006 2.162487 6.139714 7.161220 6.707068 3.876752 7.755124 1.087097 3.396369 2.147390 2.666171 5.809831 6.760049 5.277122 6.841629 7.992768 7.258867 4.962201 7.327926 8.480832 8.424743 0.000000 4.865938 5.798348 4.879989 5.984244 6.128619 5.847572 5.808465 3.400473 6.967070 7.009408 3.875865 4.901534 7.977383 7.995958 2.154418 7.416226 3.400055 1.086025 2.153876 5.332402 7.348656 5.086706 3.883495 5.377137 8.916470 8.938876 2.449801 6.874481 8.436164 7.586179 4.291048 0.000000 5.626268 6.205757 6.231428 5.217337 5.335063 6.416384 6.602395 3.875828 7.584227 7.237405 3.400200 6.156631 8.299364 8.143074 3.400118 8.185220 2.154051 2.153972 1.085996 4.603053 7.414460 6.650612 5.096985 6.681615 9.165839 8.908830 4.278500 7.568726 9.057084 8.658064 2.469819 2.480491 0.000000 4.179174 3.940883 5.602777 0.981033 2.388386 3.677424 4.549903 4.069768 4.874057 3.068906 3.208731 5.619493 4.431820 3.531587 5.356970 6.150329 4.020297 5.879206 5.319470 1.950910 2.837971 6.298248 5.398416 6.373461 5.113217 3.671433 6.170339 6.202465 6.545890 6.973534 3.948809 6.944510 6.088901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4867968 0.2814767 0.2467011</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-10.04817 -9.95621 -9.95382 -9.93874 -9.93806 -9.93646 -9.93405 -9.93116 -9.93064 -9.92289 -9.91799 -9.91440 -9.91400 -9.89754 -9.88782 -7.91487 -5.93478 -5.93152 -5.93002 -1.07622 -1.04585 -0.95616 -0.95318 -0.83337 -0.81711 -0.75248 -0.73646 -0.73099 -0.72370 -0.66659 -0.64806 -0.63173 -0.62385 -0.59274 -0.57670 -0.54614 -0.53883 -0.51334 -0.48896 -0.46687 -0.46098 -0.44679 -0.44372 -0.43346 -0.42205 -0.41727 -0.40709 -0.40073 -0.39319 -0.38567 -0.37890 -0.37669 -0.36703 -0.36385 -0.35634 -0.35178 -0.34305 -0.33658 -0.33085 -0.32657 -0.30897 -0.29109 -0.27675 -0.26618 -0.26571 -0.25357 -0.24810 -0.24648 -0.23657 -0.23409 -0.22694</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.08679 -0.07024 -0.06386 -0.05525 -0.04294 0.02111 0.03371 0.04675 0.05796 0.06436 0.08655 0.09262 0.10220 0.10457 0.10672 0.11420 0.12007 0.12296 0.12999 0.13386 0.14098 0.14826 0.15551 0.16187 0.16552 0.17425 0.18744 0.19057 0.20799 0.21485 0.22354 0.23097 0.23343 0.24114 0.24510 0.25168 0.26326 0.27800 0.27893 0.28551 0.29545 0.30162 0.31285 0.31716 0.32692 0.32979 0.33698 0.34353 0.34663 0.35090 0.35502 0.36284 0.36890 0.37337 0.38177 0.38368 0.38995 0.39107 0.39993 0.41159 0.41291 0.41753 0.42337 0.43146 0.43640 0.44367 0.45221 0.47887 0.48920 0.50123 0.50513 0.50793 0.52486 0.53917 0.54678 0.55257 0.56868 0.58867 0.59603 0.59780 0.60831 0.62047 0.62751 0.64318 0.65132 0.66512 0.68100 0.69305 0.70318 0.71337 0.72617 0.73440 0.74863 0.75297 0.79007 0.80097 0.80736 0.84397 0.85118 0.86008 0.87556 0.89350 0.89687 0.93188 0.94327 0.94573 0.95285 0.96421 0.97402 0.98952 1.00102 1.00519 1.03062 1.03512 1.07259 1.07808 1.08913 1.11080 1.12769 1.13889 1.15202 1.17620 1.20364 1.21273 1.24349 1.28008 1.28977 1.31181 1.32906 1.37904 1.47663 1.47885 1.53553 1.64462 1.66927 1.68970 5.12467 5.16195 5.30309 7.55399 22.26107 22.30761 22.48766 22.54592 22.55130 22.55507 22.59787 22.63375 22.65339 22.65575 22.67472 22.70150 22.71352 22.78389 22.83284 41.44467 41.53040 41.55430 41.56095 191.84728</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string"
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                  </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>
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                              </property>
                           </atom>
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                           </atom>
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                                 z3="-0.94143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.923955"
                                 y3="-2.611842"
                                 z3="0.358572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.663052"
                                 y3="2.302586"
                                 z3="1.377493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.479201"
                                 y3="2.078019"
                                 z3="-2.344383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.044264"
                                 y3="1.356728"
                                 z3="-1.883975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.302243"
                                 y3="2.612148"
                                 z3="-0.859761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.972458"
                                 y3="-0.611421"
                                 z3="-1.983614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.75347"
                                 y3="3.143885"
                                 z3="0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.926902"
                                 y3="1.663004"
                                 z3="-1.449679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.12641"
                                 y3="-2.80906"
                                 z3="-1.114582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2230999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,18,14,13,17,15,10,9,7,11,6,8,20,4,5,2,3,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34SO1O1OO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s7;s9;s10s13;s8;s9;s11;s15;s17s18;s4s5s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.633090 0.000000 1.642765 2.818124 0.000000 2.996184 3.022713 4.606227 0.000000 4.640408 4.348371 6.138098 2.324159 0.000000 1.918628 2.867025 2.864808 2.937313 5.163050 0.000000 2.914465 4.183617 3.389784 3.791644 5.950375 1.411432 0.000000 1.961188 2.910432 2.828382 2.884928 3.719163 3.240262 3.768652 0.000000 4.217846 5.271019 4.709889 4.564122 6.791138 2.412574 1.433469 5.119242 0.000000 2.782433 2.969425 3.863081 3.065583 5.326169 1.401488 2.500848 4.255175 2.857686 0.000000 3.011513 3.456446 4.179900 2.385116 2.440489 3.983740 4.563362 1.415188 5.746502 4.743527 0.000000 3.240747 4.803647 3.250241 4.488114 6.321617 2.565643 1.518520 3.516706 2.579705 3.885030 4.478157 0.000000 4.664121 5.319646 5.370670 4.628445 6.908688 2.751478 2.463700 5.811088 1.418011 2.437729 6.292989 3.869467 0.000000 4.114886 4.365819 5.039809 3.990926 6.258165 2.402731 2.873116 5.473735 2.475186 1.409631 5.883447 4.391329 1.412271 0.000000 2.800169 3.920811 2.864360 4.267975 4.894153 4.151550 4.386157 1.402594 5.789532 5.337171 2.466887 3.661649 6.691747 6.519908 0.000000 5.485374 6.691116 5.752581 5.807285 7.905100 3.827924 2.571610 6.132675 1.520086 4.377113 6.759742 3.017709 2.537421 3.852723 6.589780 0.000000 4.290324 4.749020 5.210275 3.638002 2.889086 5.319362 5.723006 2.426930 6.898100 6.146764 1.421392 5.370511 7.554642 7.244397 2.823141 7.745724 0.000000 4.150303 5.102750 4.243532 5.064111 5.123149 5.439863 5.573620 2.429501 6.920596 6.607352 2.847038 4.705783 7.875383 7.757824 1.414057 7.582792 2.443671 0.000000 4.743689 5.440627 5.241997 4.811428 4.292374 5.927321 6.152546 2.804454 7.414108 6.950249 2.463690 5.468416 8.258300 8.073452 2.447985 8.114688 1.409209 1.413113 0.000000 3.465099 3.439590 4.962413 1.391267 1.251320 3.996797 4.765837 2.592227 5.707294 4.339613 1.493022 5.107243 5.943184 5.359423 3.870494 6.842396 2.475679 4.336727 3.790905 0.000000 2.812696 2.372268 4.005785 3.036771 5.067592 2.163729 3.470862 4.347788 3.951903 1.095269 4.733940 4.728692 3.450765 2.205479 5.505794 5.471715 6.152753 6.758856 7.031196 4.202104 0.000000 2.925622 4.536642 2.429618 4.878646 6.619027 2.806273 2.167190 3.346360 3.368753 4.161875 4.556375 1.104154 4.544840 4.873656 3.215945 3.897013 5.426593 4.365049 5.351714 5.376559 4.853491 0.000000 3.350556 4.882643 3.625738 4.098132 5.652599 2.976527 2.177736 3.000009 3.234047 4.298257 3.761262 1.106830 4.461484 4.902427 3.137639 3.631893 4.485741 3.969704 4.575913 4.490160 5.053689 1.783548 0.000000 4.317465 5.871035 4.157851 5.446287 7.273592 3.468003 2.179642 4.556615 2.698231 4.672139 5.468906 1.100010 4.105493 4.917203 4.556924 2.543546 6.253996 5.467225 6.254688 6.089263 5.607668 1.788121 1.778910 0.000000 5.759674 6.365909 6.425256 5.544248 7.768109 3.847745 3.450633 6.874037 2.169168 3.428042 7.298580 4.745749 1.096269 2.170908 7.743526 2.715166 8.529124 8.896424 9.250822 6.873584 4.360614 5.473164 5.339428 4.793906 0.000000 4.955184 4.907969 5.921794 4.581736 6.719603 3.403596 3.967870 6.357812 3.463301 2.175522 6.661047 5.486065 2.181458 1.094861 7.471335 4.718678 8.033248 8.703927 8.950836 5.960507 2.553551 5.945739 5.980251 5.991420 2.503478 0.000000 2.793346 4.054256 2.225325 4.924042 5.836959 4.134778 4.281310 2.156601 5.695959 5.375362 3.444315 3.448491 6.652613 6.534979 1.096468 6.447554 3.918037 2.200609 3.453615 4.746270 5.591521 2.709038 3.221364 4.271253 7.699859 7.510290 0.000000 5.698609 6.988506 6.037456 5.748216 7.655246 4.200346 2.885580 5.984546 2.187928 4.909826 6.490627 2.958338 3.299300 4.531810 6.378101 1.105690 7.322095 7.205588 7.645790 6.637181 5.982125 3.970868 3.265113 2.391245 3.520670 5.431259 6.351816 0.000000 6.364165 7.435464 6.710164 6.433052 8.544928 4.582011 3.481213 7.090990 2.170144 4.854368 7.628772 4.106016 2.614135 4.025743 7.634485 1.102873 8.640624 8.628627 9.094507 7.553697 5.935578 4.973815 4.684810 3.635284 2.323553 4.694002 7.517973 1.783720 0.000000 5.711590 7.017561 5.658737 6.523973 8.629518 4.227588 2.922895 6.432834 2.185989 4.905243 7.240629 3.032829 3.257138 4.495957 6.691703 1.106460 8.197751 7.705452 8.405647 7.500510 5.975677 3.694348 3.833073 2.315935 3.452572 5.377501 6.378549 1.779549 1.782047 0.000000 5.160299 5.419979 6.216967 3.925570 2.536258 6.057056 6.493103 3.410579 7.561716 6.738452 2.159531 6.251777 8.117635 7.768091 3.917817 8.403966 1.095013 3.445308 2.188784 2.616835 6.689937 6.411837 5.329227 7.107757 9.041074 8.475898 5.012168 7.930351 9.229562 8.951264 0.000000 4.963101 5.976386 4.740237 6.134086 6.195038 6.256605 6.268138 3.420688 7.609315 7.487347 3.941928 5.219477 8.655787 8.618912 2.174124 8.144730 3.438623 1.094914 2.182609 5.431443 7.674072 4.762248 4.548482 5.846530 9.663234 9.596438 2.535185 7.746105 9.219713 8.144574 4.357488 0.000000 5.835411 6.487773 6.273886 5.761120 4.944566 7.002154 7.168575 3.899164 8.396900 8.022660 3.451775 6.408104 9.270320 9.121756 3.441399 9.011398 2.172423 2.179874 1.094730 4.647940 8.099957 6.305656 5.469036 7.114692 10.239359 9.994085 4.365167 8.463764 9.985318 9.296558 2.523699 2.518685 0.000000 3.771986 3.489943 5.405619 0.994013 2.431431 3.490400 4.392467 3.855077 4.931221 3.221978 3.257928 5.279195 4.722337 3.944015 5.247343 6.200823 4.410513 6.017601 5.670955 1.975038 3.056836 5.728095 4.955133 6.186357 5.527476 4.314456 5.890724 6.196481 6.684431 7.004812 4.514080 7.096692 6.569350 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4846839 0.2333159 0.2112327</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= 228 229 229 229 229 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 59114 LenC2= 10427 LenP2D= 33144.</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= 236 RedAO= T EigKep= 5.87D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.82842546256</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.01847274289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190047280335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.15156764840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133094905506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.93494201827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.216625630125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.41891728566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.483975267384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.48548371986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066566434204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51301371556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027529995703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51555226325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002538547685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577726549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225002245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51582954893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052283436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51583326144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003712507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577768283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055578607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577797750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577801166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577833392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577836862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577837176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577837199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577837207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51577837202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-1277.51577837</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274771556544e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.574838608214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.234437550551e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   402653184 MDV=    11402086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402086 LenY=    11345949</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=  27966 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">-5.21209041e-01 9.94969200e-01 -2.72762048e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">16 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024704697 0.007830937 -0.100377382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042369556 -0.158177175 0.073652773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021966845 0.141594328 0.111068832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015683738 0.012237216 -0.023809038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013787965 -0.020939532 0.007705782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019995052 -0.015338165 -0.022763261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003667789 0.024175507 0.001020881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031158479 0.023451502 -0.033768113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016021234 0.000385293 -0.009661899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899858 -0.018328844 0.002667836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002192616 0.006779872 -0.002177282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008489932 0.017937417 -0.005922764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003465426 -0.009045192 -0.001122076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002772 -0.008818391 0.000583906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208407 0.009595021 0.006562058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007927771 0.002231667 -0.005199163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006895722 -0.001896520 -0.007376810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004756333 0.007521640 -0.000206197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007890686 0.002767272 -0.005792871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001939734 -0.018436489 0.009341962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007194550 -0.001561935 0.006057755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008169578 -0.001995597 0.007047262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012460168 0.001114532 0.003001771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006650697 -0.000613987 -0.006006422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005114270 0.001441328 -0.003672407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002077115 -0.005998193 0.000272037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006044674 -0.000324085 0.006612772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002572555 0.007286516 -0.002699031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003729390 -0.002996348 -0.001996850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116398 0.007919812 0.001653352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000295014 -0.005069847 -0.002488328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001718359 0.005570173 0.000714357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004459918 0.001166479 -0.004085658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003430745 -0.011466214 0.001162215</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.158177175</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028912790</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">-1277.61156595465</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159734639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031391735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61157870387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018642514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159890192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020198042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159995784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001055918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159997853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159998703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159998785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159998789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159998793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1277.61159999</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.272304839026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.403183450332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.150495986588e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   402653184 MDV=    11402086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402086 LenY=    11345949</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=  27966 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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="236">-88.286680 -18.825091 -18.780181 -18.754949 -18.753171 -10.055681 -9.972667 -9.963310 -9.955566 -9.943646 -9.943609 -9.942902 -9.940667 -9.939346 -9.935764 -9.924332 -9.923564 -9.921544 -9.907030 -9.902127 -7.878095 -5.897872 -5.895971 -5.895488 -1.032678 -0.959050 -0.952008 -0.866265 -0.819454 -0.806349 -0.730755 -0.726347 -0.723245 -0.714318 -0.660011 -0.638070 -0.628777 -0.622497 -0.576665 -0.562658 -0.544176 -0.537757 -0.504991 -0.472206 -0.460740 -0.451867 -0.438263 -0.432068 -0.428492 -0.417931 -0.412814 -0.406552 -0.399242 -0.395047 -0.386330 -0.380199 -0.372548 -0.362868 -0.361689 -0.357807 -0.352804 -0.351940 -0.338234 -0.329287 -0.325551 -0.316934 -0.291754 -0.268332 -0.263357 -0.250505 -0.246198 -0.241436 -0.233056 -0.231317 -0.228220 -0.223742 -0.111641 -0.080379 -0.075214 -0.066903 -0.052491 -0.025072 -0.010861 -0.000527 0.012135 0.031589 0.075837 0.079770 0.084267 0.095542 0.097489 0.105858 0.116147 0.120403 0.122310 0.129325 0.136713 0.142044 0.145541 0.152970 0.154831 0.165638 0.173401 0.178767 0.192054 0.195076 0.208640 0.217023 0.223744 0.228945 0.236784 0.245661 0.248284 0.259822 0.262009 0.275579 0.281797 0.282113 0.292572 0.307380 0.311403 0.318076 0.324353 0.329228 0.340210 0.345157 0.347341 0.350585 0.362919 0.365193 0.366983 0.371395 0.376004 0.385064 0.389241 0.396372 0.400451 0.402901 0.409037 0.415141 0.422090 0.426068 0.430311 0.437426 0.441801 0.470186 0.488721 0.500250 0.509563 0.513999 0.522657 0.532844 0.545219 0.572620 0.580179 0.585417 0.590189 0.603312 0.610760 0.616807 0.635604 0.654962 0.673966 0.680737 0.691572 0.702722 0.714467 0.720037 0.749223 0.759420 0.773214 0.789170 0.812744 0.816735 0.824663 0.843649 0.856826 0.872915 0.889609 0.904147 0.919544 0.923918 0.939582 0.958499 0.958806 0.981613 0.989101 0.999095 1.018599 1.030393 1.056461 1.069003 1.079107 1.102571 1.123540 1.129778 1.157662 1.160258 1.174630 1.181368 1.210711 1.227134 1.253771 1.287373 1.304855 1.351660 1.436549 1.448618 1.486699 1.574850 1.589760 1.719969 5.117193 5.142619 5.222770 7.462743 22.241258 22.286823 22.466043 22.539644 22.544802 22.548715 22.576281 22.617956 22.629511 22.644343 22.659918 22.670935 22.691128 22.755490 22.786891 41.437627 41.456145 41.468425 41.532492 191.718076</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="236">121.098089 29.115504 29.117036 29.118903 29.119077 15.956206 15.953742 15.953521 15.952699 15.955155 15.955683 15.954275 15.955606 15.953880 15.955847 15.953944 15.955562 15.954890 15.955764 15.954858 18.406947 17.469237 17.475406 17.475796 2.513488 2.586353 2.839798 2.836916 1.544996 1.517846 1.695734 1.580966 1.717659 1.611266 1.842606 1.913497 1.587684 1.766786 1.574781 1.660236 1.618486 1.609820 1.493884 1.402269 1.525644 1.335695 1.399624 1.463503 2.038684 2.025916 1.320730 1.735650 1.047470 1.419797 2.304633 1.279473 1.001312 1.723632 1.425028 1.230955 1.186418 1.559779 1.689643 1.393810 1.197179 1.449896 2.338952 1.313101 1.353558 2.039740 1.762673 1.999374 1.661419 1.933396 2.161858 2.201181 1.811710 2.347832 2.105439 1.823593 1.450186 2.066449 2.754799 2.674984 2.475888 1.732781 1.591198 1.379520 1.899366 1.294463 1.272453 1.156405 1.222480 1.436179 1.197731 1.121971 1.512850 1.482183 1.334357 1.394674 1.303015 1.256816 1.362252 1.350391 1.379656 1.657174 1.164661 1.285017 1.242847 1.133710 1.307513 1.373466 1.405575 1.492489 1.531039 1.378868 1.489898 1.514117 1.555298 1.643212 1.706577 1.764768 1.768014 1.773279 1.961002 1.687656 1.653438 2.132511 1.995017 1.636522 1.799728 1.644416 2.020850 1.899310 1.767831 2.110797 2.168194 1.728175 2.075881 2.047294 1.995837 1.903872 2.043971 2.434509 1.896822 1.874342 2.124428 2.168488 2.397728 2.091808 2.458897 1.812217 2.235514 2.110338 2.434005 2.866317 2.279026 3.176604 2.577565 2.414302 2.444094 2.191825 2.803809 2.340925 2.467282 2.548446 2.568437 2.471681 2.558924 2.489280 2.637332 2.575635 2.894192 2.739922 2.693149 2.794293 2.793648 2.806386 2.943138 2.779708 2.851628 2.816111 3.017046 2.984949 2.927695 2.925122 3.012024 2.925311 2.993309 3.087542 2.643696 2.853435 2.873106 2.659235 2.968320 2.750391 2.870104 2.902340 2.958194 2.778208 3.144050 2.708742 2.768156 2.906695 2.891587 2.680390 3.140468 3.342243 4.199622 4.678889 4.754822 5.227575 13.877933 13.840642 13.838977 29.795167 57.409262 57.408749 57.404597 57.408796 57.405142 57.400784 57.410767 57.397016 57.393427 57.395416 57.396364 57.396707 57.397411 57.385498 57.387009 105.855874 105.852526 105.852103 105.840819 495.482396</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.272304839026D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6241S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T07:33:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O O 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</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.51782046e-01 1.13277821e+00 -2.11637675e+00</array>
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                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.628E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.844E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.21503,2.2017333,-14.4167633,11.6540249,1.2249627,-2.4531567</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.751782 1.1327782 -2.1163767</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.17646781"
                        y3="-0.06059094"
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000068897 -0.000084145 -0.000013198</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010070 -0.000028478 -0.000029126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020291 -0.000017945 -0.000018219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019046 0.000009150 0.000022808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000034933 -0.000036516 -0.000032095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011373 -0.000014594 0.000016311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015102 0.000019886 -0.000015588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010162 -0.000018623 0.000001257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000021473 -0.000008319 -0.000005171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000076 -0.000002802 -0.000011652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000047565 0.000036434 0.000008873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013053 0.000017488 0.000011580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011840 0.000002366 -0.000014963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000111685 0.000094299 0.000004382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014383 -0.000000108 -0.000009429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007517 -0.000000346 -0.000008591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006466 0.000005426 -0.000014318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001585 0.000014610 0.000011086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001276 -0.000002242 -0.000003130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005329 -0.000000895 0.000007885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010534 0.000007986 0.000013989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001770 0.000001785 -0.000001493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001686 0.000006203 -0.000006924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006276 0.000001601 -0.000004667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011610 -0.000017529 0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004782 0.000002227 0.000000468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007889 -0.000004807 0.000005183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000019138 0.000018589 -0.000004877</array>
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                        id="a2"
                        x3="0.53186875"
                        y3="-1.52227482"
                        z3="2.10403379"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.05346507"
                        y3="1.22970701"
                        z3="2.47759837"/>
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                        id="a4"
                        x3="0.42286875"
                        y3="-1.88610995"
                        z3="-0.89472252"/>
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                        id="a5"
                        x3="2.50165207"
                        y3="-2.64305393"
                        z3="-1.6070493"/>
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                        id="a6"
                        x3="-1.50849284"
                        y3="-0.22283703"
                        z3="0.56513127"/>
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                        id="a7"
                        x3="-2.07469815"
                        y3="0.86382257"
                        z3="-0.13538558"/>
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                        id="a8"
                        x3="1.64829597"
                        y3="0.44839069"
                        z3="0.27628011"/>
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                        id="a9"
                        x3="-3.37354419"
                        y3="0.63978538"
                        z3="-0.69898017"/>
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                        id="a10"
                        x3="-2.11903031"
                        y3="-1.4680694"
                        z3="0.76714179"/>
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                        id="a11"
                        x3="2.27720745"
                        y3="-0.40420952"
                        z3="-0.66196317"/>
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                        x3="-1.35328209"
                        y3="2.19102977"
                        z3="-0.29025081"/>
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                        id="a13"
                        x3="-4.01050365"
                        y3="-0.61310623"
                        z3="-0.51109566"/>
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                        x3="-3.40310826"
                        y3="-1.65913838"
                        z3="0.21787428"/>
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                        x3="2.16510982"
                        y3="1.7107034"
                        z3="0.60299004"/>
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                        id="a16"
                        x3="-4.08418347"
                        y3="1.72766152"
                        z3="-1.48776382"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4759202"
                        y3="0.05603376"
                        z3="-1.27156858"/>
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                        id="a18"
                        x3="3.34539941"
                        y3="2.15899356"
                        z3="-0.03380704"/>
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                        id="a19"
                        x3="4.00382533"
                        y3="1.32658284"
                        z3="-0.96678882"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.79412837"
                        y3="-1.75134909"
                        z3="-1.08736204"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.59797206"
                        y3="-2.23940998"
                        z3="1.34433051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.94535251"
                        y3="2.52393947"
                        z3="0.68027564"/>
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                        id="a23"
                        x3="-0.50543298"
                        y3="2.10420353"
                        z3="-0.99642844"/>
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                        id="a24"
                        x3="-2.02253357"
                        y3="2.9752909"
                        z3="-0.67373304"/>
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                        id="a25"
                        x3="-5.00700447"
                        y3="-0.76674132"
                        z3="-0.94143037"/>
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                        id="a26"
                        x3="-3.9239546"
                        y3="-2.61184228"
                        z3="0.35857192"/>
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                        id="a27"
                        x3="1.66305232"
                        y3="2.30258566"
                        z3="1.37749308"/>
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                        id="a28"
                        x3="-3.47920134"
                        y3="2.07801886"
                        z3="-2.34438326"/>
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                        id="a29"
                        x3="-5.04426397"
                        y3="1.35672767"
                        z3="-1.88397476"/>
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                        id="a30"
                        x3="-4.30224302"
                        y3="2.61214812"
                        z3="-0.85976076"/>
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                        id="a31"
                        x3="3.97245807"
                        y3="-0.61142097"
                        z3="-1.98361403"/>
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                        id="a32"
                        x3="3.75346988"
                        y3="3.14388517"
                        z3="0.21580014"/>
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                        id="a33"
                        x3="4.9269021"
                        y3="1.66300354"
                        z3="-1.44967938"/>
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                        id="a34"
                        x3="0.12641008"
                        y3="-2.80905957"
                        z3="-1.11458201"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2230999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,18,14,13,17,15,10,9,7,11,6,8,20,4,5,2,3,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34SO1O1OO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s7;s9;s10s13;s8;s9;s11;s15;s17s18;s4s5s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s4;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042858</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-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.17647"
                        y3="-0.06059"
                        z3="1.4683"/>
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                        id="a2"
                        x3="0.53187"
                        y3="-1.52228"
                        z3="2.10403"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.05347"
                        y3="1.22971"
                        z3="2.4776"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.42287"
                        y3="-1.88611"
                        z3="-0.89472"/>
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                        id="a5"
                        x3="2.50165"
                        y3="-2.64305"
                        z3="-1.60705"/>
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                        id="a6"
                        x3="-1.50849"
                        y3="-0.22284"
                        z3="0.56513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0747"
                        y3="0.86382"
                        z3="-0.13539"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.6483"
                        y3="0.44839"
                        z3="0.27628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.37354"
                        y3="0.63979"
                        z3="-0.69898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.11903"
                        y3="-1.46807"
                        z3="0.76714"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.27721"
                        y3="-0.40421"
                        z3="-0.66196"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.35328"
                        y3="2.19103"
                        z3="-0.29025"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.0105"
                        y3="-0.61311"
                        z3="-0.5111"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.40311"
                        y3="-1.65914"
                        z3="0.21787"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.16511"
                        y3="1.7107"
                        z3="0.60299"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.08418"
                        y3="1.72766"
                        z3="-1.48776"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.47592"
                        y3="0.05603"
                        z3="-1.27157"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.3454"
                        y3="2.15899"
                        z3="-0.03381"/>
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                        id="a19"
                        x3="4.00382"
                        y3="1.32658"
                        z3="-0.96679"/>
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                        id="a20"
                        x3="1.79413"
                        y3="-1.75135"
                        z3="-1.08736"/>
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                        id="a21"
                        x3="-1.59797"
                        y3="-2.23941"
                        z3="1.34433"/>
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                        id="a22"
                        x3="-0.94535"
                        y3="2.52394"
                        z3="0.68028"/>
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                        id="a23"
                        x3="-0.50543"
                        y3="2.1042"
                        z3="-0.99643"/>
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                        id="a24"
                        x3="-2.02253"
                        y3="2.97529"
                        z3="-0.67373"/>
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                        id="a25"
                        x3="-5.0070"
                        y3="-0.76674"
                        z3="-0.94143"/>
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                        id="a26"
                        x3="-3.92396"
                        y3="-2.61184"
                        z3="0.35857"/>
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                        id="a27"
                        x3="1.66305"
                        y3="2.30259"
                        z3="1.37749"/>
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                        id="a28"
                        x3="-3.4792"
                        y3="2.07802"
                        z3="-2.34438"/>
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                        id="a29"
                        x3="-5.04426"
                        y3="1.35673"
                        z3="-1.88398"/>
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                        id="a30"
                        x3="-4.30224"
                        y3="2.61215"
                        z3="-0.85976"/>
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                        id="a31"
                        x3="3.97246"
                        y3="-0.61142"
                        z3="-1.98361"/>
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                        id="a32"
                        x3="3.75347"
                        y3="3.14389"
                        z3="0.2158"/>
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                        id="a33"
                        x3="4.9269"
                        y3="1.6630"
                        z3="-1.44968"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.12641"
                        y3="-2.80906"
                        z3="-1.11458"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2230999999998</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/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,18,14,13,17,15,10,9,7,11,6,8,20,4,5,2,3,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34SO1O1OO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s7;s9;s10s13;s8;s9;s11;s15;s17s18;s4s5s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s4;/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-9076.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=000042858-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">000042858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000160 0.000054 0.118078 0.025090</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.092709e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1702.7710338299</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.176468"
                                 y3="-0.060591"
                                 z3="1.468303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.531869"
                                 y3="-1.522275"
                                 z3="2.104034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.053465"
                                 y3="1.229707"
                                 z3="2.477598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.422869"
                                 y3="-1.88611"
                                 z3="-0.894723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.501652"
                                 y3="-2.643054"
                                 z3="-1.607049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.508493"
                                 y3="-0.222837"
                                 z3="0.565131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.074698"
                                 y3="0.863823"
                                 z3="-0.135386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.648296"
                                 y3="0.448391"
                                 z3="0.27628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.373544"
                                 y3="0.639785"
                                 z3="-0.69898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.11903"
                                 y3="-1.468069"
                                 z3="0.767142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.277207"
                                 y3="-0.40421"
                                 z3="-0.661963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.353282"
                                 y3="2.19103"
                                 z3="-0.290251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.010504"
                                 y3="-0.613106"
                                 z3="-0.511096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.403108"
                                 y3="-1.659138"
                                 z3="0.217874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.16511"
                                 y3="1.710703"
                                 z3="0.60299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.084183"
                                 y3="1.727662"
                                 z3="-1.487764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.47592"
                                 y3="0.056034"
                                 z3="-1.271569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.345399"
                                 y3="2.158994"
                                 z3="-0.033807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.003825"
                                 y3="1.326583"
                                 z3="-0.966789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.794128"
                                 y3="-1.751349"
                                 z3="-1.087362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.597972"
                                 y3="-2.23941"
                                 z3="1.344331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.945353"
                                 y3="2.523939"
                                 z3="0.680276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.505433"
                                 y3="2.104204"
                                 z3="-0.996428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.022534"
                                 y3="2.975291"
                                 z3="-0.673733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.007004"
                                 y3="-0.766741"
                                 z3="-0.94143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.923955"
                                 y3="-2.611842"
                                 z3="0.358572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.663052"
                                 y3="2.302586"
                                 z3="1.377493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.479201"
                                 y3="2.078019"
                                 z3="-2.344383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.044264"
                                 y3="1.356728"
                                 z3="-1.883975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.302243"
                                 y3="2.612148"
                                 z3="-0.859761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.972458"
                                 y3="-0.611421"
                                 z3="-1.983614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.75347"
                                 y3="3.143885"
                                 z3="0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.926902"
                                 y3="1.663004"
                                 z3="-1.449679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.12641"
                                 y3="-2.80906"
                                 z3="-1.114582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2230999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,18,14,13,17,15,10,9,7,11,6,8,20,4,5,2,3,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34SO1O1OO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s7;s9;s10s13;s8;s9;s11;s15;s17s18;s4s5s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.633090 0.000000 1.642764 2.818124 0.000000 2.996185 3.022714 4.606227 0.000000 4.640408 4.348371 6.138097 2.324158 0.000000 1.918629 2.867026 2.864808 2.937313 5.163049 0.000000 2.914465 4.183618 3.389784 3.791644 5.950375 1.411433 0.000000 1.961188 2.910433 2.828381 2.884929 3.719163 3.240262 3.768652 0.000000 4.217846 5.271019 4.709888 4.564122 6.791138 2.412573 1.433469 5.119242 0.000000 2.782433 2.969425 3.863080 3.065584 5.326169 1.401487 2.500848 4.255174 2.857686 0.000000 3.011513 3.456445 4.179899 2.385115 2.440489 3.983739 4.563361 1.415188 5.746502 4.743526 0.000000 3.240748 4.803647 3.250241 4.488114 6.321617 2.565643 1.518520 3.516706 2.579705 3.885030 4.478157 0.000000 4.664121 5.319647 5.370670 4.628445 6.908689 2.751478 2.463701 5.811089 1.418011 2.437730 6.292989 3.869468 0.000000 4.114886 4.365819 5.039809 3.990926 6.258165 2.402731 2.873116 5.473735 2.475185 1.409631 5.883446 4.391329 1.412271 0.000000 2.800169 3.920811 2.864360 4.267975 4.894153 4.151550 4.386157 1.402593 5.789532 5.337171 2.466886 3.661649 6.691747 6.519908 0.000000 5.485374 6.691116 5.752581 5.807285 7.905100 3.827924 2.571609 6.132675 1.520087 4.377114 6.759742 3.017709 2.537421 3.852724 6.589780 0.000000 4.290324 4.749020 5.210274 3.638002 2.889087 5.319362 5.723006 2.426930 6.898100 6.146763 1.421393 5.370511 7.554642 7.244397 2.823141 7.745724 0.000000 4.150303 5.102750 4.243531 5.064111 5.123150 5.439863 5.573620 2.429501 6.920596 6.607351 2.847039 4.705783 7.875383 7.757823 1.414057 7.582792 2.443672 0.000000 4.743689 5.440627 5.241997 4.811428 4.292374 5.927321 6.152546 2.804453 7.414107 6.950248 2.463691 5.468415 8.258300 8.073451 2.447984 8.114687 1.409209 1.413113 0.000000 3.465099 3.439590 4.962413 1.391266 1.251320 3.996797 4.765836 2.592227 5.707293 4.339613 1.493021 5.107243 5.943184 5.359422 3.870494 6.842396 2.475680 4.336727 3.790905 0.000000 2.812696 2.372268 4.005785 3.036772 5.067592 2.163730 3.470862 4.347788 3.951903 1.095270 4.733940 4.728692 3.450766 2.205479 5.505794 5.471715 6.152754 6.758856 7.031196 4.202104 0.000000 2.925622 4.536642 2.429617 4.878646 6.619027 2.806272 2.167189 3.346360 3.368753 4.161874 4.556375 1.104154 4.544840 4.873655 3.215946 3.897013 5.426593 4.365049 5.351714 5.376559 4.853491 0.000000 3.350556 4.882644 3.625737 4.098133 5.652599 2.976527 2.177735 3.000008 3.234047 4.298256 3.761262 1.106830 4.461484 4.902427 3.137639 3.631893 4.485741 3.969704 4.575913 4.490160 5.053689 1.783548 0.000000 4.317465 5.871036 4.157851 5.446288 7.273592 3.468003 2.179641 4.556615 2.698232 4.672139 5.468906 1.100010 4.105492 4.917202 4.556925 2.543545 6.253996 5.467225 6.254688 6.089263 5.607668 1.788121 1.778910 0.000000 5.759674 6.365909 6.425255 5.544248 7.768109 3.847744 3.450632 6.874037 2.169168 3.428042 7.298579 4.745748 1.096268 2.170908 7.743525 2.715166 8.529124 8.896423 9.250821 6.873583 4.360614 5.473163 5.339428 4.793905 0.000000 4.955184 4.907969 5.921794 4.581737 6.719603 3.403596 3.967870 6.357812 3.463300 2.175523 6.661047 5.486065 2.181458 1.094862 7.471335 4.718678 8.033248 8.703927 8.950836 5.960507 2.553551 5.945739 5.980251 5.991420 2.503477 0.000000 2.793346 4.054257 2.225325 4.924042 5.836959 4.134778 4.281310 2.156601 5.695959 5.375362 3.444316 3.448490 6.652613 6.534979 1.096468 6.447553 3.918037 2.200609 3.453615 4.746270 5.591521 2.709038 3.221364 4.271253 7.699858 7.510290 0.000000 5.698609 6.988506 6.037455 5.748216 7.655246 4.200345 2.885579 5.984546 2.187929 4.909826 6.490626 2.958338 3.299300 4.531809 6.378101 1.105690 7.322094 7.205587 7.645790 6.637180 5.982126 3.970868 3.265113 2.391244 3.520670 5.431258 6.351815 0.000000 6.364166 7.435465 6.710164 6.433052 8.544928 4.582011 3.481213 7.090990 2.170144 4.854368 7.628771 4.106016 2.614135 4.025743 7.634485 1.102874 8.640624 8.628627 9.094507 7.553697 5.935579 4.973815 4.684810 3.635283 2.323553 4.694002 7.517972 1.783720 0.000000 5.711591 7.017562 5.658737 6.523974 8.629518 4.227588 2.922895 6.432834 2.185989 4.905242 7.240629 3.032829 3.257137 4.495957 6.691704 1.106460 8.197751 7.705451 8.405647 7.500510 5.975677 3.694348 3.833073 2.315934 3.452571 5.377500 6.378548 1.779549 1.782046 0.000000 5.160299 5.419979 6.216966 3.925570 2.536258 6.057056 6.493103 3.410579 7.561716 6.738452 2.159531 6.251777 8.117635 7.768091 3.917817 8.403966 1.095013 3.445308 2.188784 2.616835 6.689937 6.411837 5.329227 7.107758 9.041073 8.475899 5.012169 7.930351 9.229562 8.951264 0.000000 4.963101 5.976386 4.740237 6.134086 6.195038 6.256605 6.268138 3.420688 7.609315 7.487346 3.941928 5.219477 8.655787 8.618912 2.174124 8.144730 3.438622 1.094914 2.182609 5.431443 7.674072 4.762248 4.548482 5.846530 9.663234 9.596438 2.535185 7.746105 9.219713 8.144574 4.357488 0.000000 5.835411 6.487773 6.273885 5.761120 4.944567 7.002154 7.168574 3.899164 8.396900 8.022660 3.451775 6.408104 9.270320 9.121756 3.441398 9.011397 2.172424 2.179874 1.094730 4.647941 8.099957 6.305656 5.469036 7.114693 10.239359 9.994086 4.365167 8.463764 9.985318 9.296558 2.523699 2.518684 0.000000 3.771987 3.489943 5.405619 0.994013 2.431431 3.490400 4.392468 3.855077 4.931220 3.221978 3.257928 5.279196 4.722337 3.944015 5.247343 6.200823 4.410513 6.017601 5.670955 1.975038 3.056836 5.728095 4.955134 6.186358 5.527476 4.314456 5.890724 6.196481 6.684432 7.004812 4.514080 7.096692 6.569351 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.137679"
                                 y3="-0.105733"
                                 z3="1.44777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.468494"
                                 y3="1.265177"
                                 z3="2.271271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.011101"
                                 y3="-1.511809"
                                 z3="2.284125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.448734"
                                 y3="2.000196"
                                 z3="-0.66065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.54534"
                                 y3="2.839637"
                                 z3="-1.20955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.51983"
                                 y3="0.16824"
                                 z3="0.521089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.06074"
                                 y3="-0.822449"
                                 z3="-0.326315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.646623"
                                 y3="-0.462379"
                                 z3="0.246874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.342781"
                                 y3="-0.529599"
                                 z3="-0.896789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.140643"
                                 y3="1.378682"
                                 z3="0.858117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.300502"
                                 y3="0.50045"
                                 z3="-0.558209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.330228"
                                 y3="-2.120129"
                                 z3="-0.623437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.989607"
                                 y3="0.69021"
                                 z3="-0.573619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.408237"
                                 y3="1.637031"
                                 z3="0.298189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.157863"
                                 y3="-1.75569"
                                 z3="0.429219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.025391"
                                 y3="-1.510457"
                                 z3="-1.83627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.518706"
                                 y3="0.119579"
                                 z3="-1.183726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.358429"
                                 y3="-2.121306"
                                 z3="-0.222334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.041723"
                                 y3="-1.179171"
                                 z3="-1.02382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.825656"
                                 y3="1.890227"
                                 z3="-0.826826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.640007"
                                 y3="2.071906"
                                 z3="1.54253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.950582"
                                 y3="-2.571567"
                                 z3="0.30996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.461772"
                                 y3="-1.946084"
                                 z3="-1.287187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.984788"
                                 y3="-2.8503"
                                 z3="-1.121858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.973211"
                                 y3="0.896523"
                                 z3="-1.011524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.936503"
                                 y3="2.564857"
                                 z3="0.540668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.634785"
                                 y3="-2.439442"
                                 z3="1.108274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.393583"
                                 y3="-1.751368"
                                 z3="-2.711102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.974401"
                                 y3="-1.092805"
                                 z3="-2.212137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.259132"
                                 y3="-2.466316"
                                 z3="-1.330352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.034111"
                                 y3="0.870525"
                                 z3="-1.791586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.762309"
                                 y3="-3.129723"
                                 z3="-0.085175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.980151"
                                 y3="-1.452932"
                                 z3="-1.516609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.155739"
                                 y3="2.943422"
                                 z3="-0.772638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2230999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,18,14,13,17,15,10,9,7,11,6,8,20,4,5,2,3,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34SO1O1OO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s7;s9;s10s13;s8;s9;s11;s15;s17s18;s4s5s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4846838 0.2333159 0.2112327</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= 11628 NPrTT= 59114 LenC2= 10427 LenP2D= 33144.</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= 236 RedAO= T EigKep= 5.87D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.89694551479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.01190202677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114956511983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.04074686860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028844841829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.13104837504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.909698493561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.59504369133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.463995316296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.59509938908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055697749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.59187569313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003223695956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61114657316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019270880034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61129499616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148422998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61133491465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039918492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61134537293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010458280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159154734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246174407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159103393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000513409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159213006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001096130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159237181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159248221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159249612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159249715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159249734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159249735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.61159249734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1277.61159250</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.272304852063e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.403183403870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.150495925479e+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=397907395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188926 IEndB=      188926 NGot=   402653184 MDV=    11401698</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11401698 LenY=    11345561</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652604 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=397728662.</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= 27966 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="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.15D+02 8.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.22D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.60D-01 9.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.16D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.33D-07 2.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.48D-11 2.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.49D-15 6.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 199.18 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">248.765 23.662 205.665 4.104 5.577 143.101</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">424.113 37.070 491.782 17.728 6.126 292.231</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">PT3847.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T07:50:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-88.28668 -18.82509 -18.78018 -18.75496 -18.75317 -10.05568 -9.97266 -9.96331 -9.95557 -9.94365 -9.94361 -9.94290 -9.94067 -9.93934 -9.93576 -9.92433 -9.92357 -9.92154 -9.90703 -9.90213 -7.87810 -5.89787 -5.89597 -5.89549 -1.03268 -0.95905 -0.95201 -0.86627 -0.81946 -0.80635 -0.73075 -0.72635 -0.72324 -0.71432 -0.66001 -0.63807 -0.62878 -0.62250 -0.57666 -0.56266 -0.54418 -0.53776 -0.50500 -0.47220 -0.46074 -0.45187 -0.43826 -0.43207 -0.42849 -0.41793 -0.41281 -0.40655 -0.39924 -0.39505 -0.38633 -0.38020 -0.37255 -0.36287 -0.36169 -0.35781 -0.35281 -0.35194 -0.33823 -0.32929 -0.32555 -0.31694 -0.29175 -0.26833 -0.26336 -0.25051 -0.24620 -0.24144 -0.23306 -0.23132 -0.22822 -0.22374</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.11164 -0.08038 -0.07522 -0.06690 -0.05250 -0.02507 -0.01086 -0.00052 0.01215 0.03159 0.07583 0.07977 0.08427 0.09554 0.09749 0.10586 0.11615 0.12040 0.12231 0.12933 0.13671 0.14204 0.14554 0.15297 0.15482 0.16564 0.17340 0.17877 0.19205 0.19508 0.20864 0.21702 0.22373 0.22893 0.23679 0.24566 0.24830 0.25981 0.26200 0.27559 0.28181 0.28211 0.29256 0.30738 0.31138 0.31805 0.32435 0.32924 0.34021 0.34514 0.34734 0.35058 0.36293 0.36519 0.36701 0.37138 0.37599 0.38510 0.38924 0.39637 0.40043 0.40291 0.40904 0.41513 0.42207 0.42608 0.43029 0.43742 0.44175 0.47017 0.48871 0.50023 0.50956 0.51398 0.52266 0.53283 0.54521 0.57265 0.58017 0.58542 0.59019 0.60331 0.61076 0.61681 0.63563 0.65495 0.67396 0.68076 0.69154 0.70271 0.71445 0.72003 0.74920 0.75942 0.77322 0.78919 0.81275 0.81674 0.82467 0.84365 0.85684 0.87292 0.88960 0.90416 0.91953 0.92393 0.93958 0.95849 0.95879 0.98160 0.98910 0.99907 1.01860 1.03037 1.05647 1.06899 1.07910 1.10257 1.12355 1.12978 1.15767 1.16026 1.17463 1.18137 1.21069 1.22714 1.25377 1.28738 1.30485 1.35166 1.43655 1.44862 1.48671 1.57486 1.58977 1.71993 5.11718 5.14264 5.22275 7.46273 22.24126 22.28682 22.46604 22.53964 22.54480 22.54871 22.57628 22.61796 22.62951 22.64435 22.65992 22.67094 22.69113 22.75549 22.78689 41.43762 41.45615 41.46842 41.53249 191.71807</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.809515 -0.532159 -0.548053 -0.424267 -0.232616 -0.079156 0.312229 -0.134888 0.340135 -0.315777 0.286866 -0.854826 -0.420601 -0.239423 -0.241759 -0.831740 -0.333892 -0.233372 -0.215411 0.127105 0.313286 0.280183 0.251353 0.248863 0.236125 0.240927 0.315659 0.236131 0.233225 0.239266 0.279930 0.247404 0.244602 0.395134</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.809515 -0.532159 -0.548053 -0.029134 -0.232616 -0.079156 0.312229 -0.134888 0.340135 -0.002491 0.286866 -0.074427 -0.184475 0.001504 0.073900 -0.123118 -0.053962 0.014032 0.029192 0.127105</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">6.83530337e-01 -8.59909630e-01 -2.26287302e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.48765098e+02 2.36617278e+01 2.05665076e+02 4.10427678e+00 5.57717943e+00 1.43101218e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.7616 -0.0010 -0.0009 0.0006 0.5992 7.5782 26.6121 38.4486 54.1483</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">26.5418 38.3592 54.1336 57.7021 100.9474 108.3855 126.1730 144.9192 160.3945 166.3121 181.4618 196.4012 221.9667 237.7846 245.0824 265.9947 273.3446 314.6744 336.3759 368.1518 383.0944 415.2712 434.2766 465.2318 493.6918 506.6060 508.2784 525.5581 542.5243 574.1829 594.9916 598.7873 636.3028 680.0175 717.2265 746.9719 753.8683 758.2436 788.3629 794.1372 799.7350 817.3135 906.2456 914.0121 931.3417 978.6074 983.4284 990.8604 993.2437 995.1118 1011.5212 1018.0887 1033.0638 1053.6407 1056.8003 1084.7651 1114.0772 1139.4542 1162.0603 1174.3862 1179.7418 1210.2988 1254.6886 1261.2723 1321.7895 1361.2986 1378.7845 1396.1130 1405.1549 1419.1756 1422.9085 1455.4065 1458.3651 1463.7402 1476.1912 1484.2331 1493.0855 1564.1531 1565.6745 1602.2079 1613.2917 1645.9366 2978.6825 2983.8565 3056.1097 3064.1390 3089.7802 3113.7909 3129.1069 3131.6767 3143.1424 3145.3036 3157.4656 3162.9360 3173.3838 3537.8021</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">6.0005 4.9363 5.6015 5.4681 1.2269 3.0884 3.7844 7.3745 5.7826 4.1110 1.2087 4.8302 6.2097 5.3047 4.6436 6.2257 5.4848 7.3270 2.6150 7.2884 7.8436 3.7231 4.0989 5.0664 4.7189 4.7899 3.1638 4.6766 4.5909 1.4946 4.3677 4.5563 6.7321 4.3592 2.8029 3.1651 4.8716 4.8792 9.5720 1.5361 1.3451 4.6688 5.2754 1.6308 1.3212 2.1023 2.7001 1.5865 1.4614 1.4679 1.4127 3.5795 1.4360 2.0716 1.6316 1.8829 1.8358 2.1434 1.6406 1.0687 1.4641 2.3664 1.4507 1.8353 2.8180 6.1965 6.6388 1.2302 1.2131 2.2350 2.3342 2.5466 1.8285 1.1531 1.3614 1.0637 1.0746 5.7026 5.8612 6.8860 7.1771 9.7083 1.0379 1.0405 1.0974 1.0957 1.0983 1.0967 1.0876 1.0884 1.0906 1.0884 1.0935 1.0994 1.1005 1.0645</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0025 0.0043 0.0097 0.0107 0.0074 0.0214 0.0355 0.0913 0.0877 0.0670 0.0234 0.1098 0.1803 0.1767 0.1643 0.2595 0.2415 0.4275 0.1743 0.5820 0.6782 0.3783 0.4555 0.6461 0.6776 0.7243 0.4816 0.7611 0.7961 0.2903 0.9110 0.9625 1.6059 1.1877 0.8495 1.0405 1.6312 1.6528 3.5051 0.5708 0.5069 1.8375 2.5527 0.8027 0.6752 1.1862 1.5386 0.9177 0.8494 0.8564 0.8516 2.1859 0.9029 1.3550 1.0736 1.3054 1.3425 1.6396 1.3053 0.8684 1.2006 2.0423 1.3456 1.7202 2.9008 6.7656 7.4359 1.4128 1.4112 2.6522 2.7845 3.1782 2.2913 1.4557 1.7479 1.3806 1.4114 8.2202 8.4652 10.4150 11.0059 15.4961 5.4254 5.4582 6.0389 6.0613 6.1777 6.2647 6.2743 6.2894 6.3483 6.3441 6.4233 6.4799 6.5296 7.8500</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.7983 0.4811 1.8648 1.0760 0.2437 1.2530 0.1138 2.5335 1.1165 2.6808 1.2202 3.5956 1.6576 3.8974 6.2488 0.3239 1.9754 5.1506 1.4203 26.6585 24.7880 24.1926 26.3507 29.6062 11.1943 15.3626 3.3617 35.8022 9.0770 59.6926 17.2459 25.7131 18.5793 47.8175 11.3677 18.6450 0.9307 25.1881 73.0543 46.8441 33.5210 3.3889 59.0969 17.7794 3.3495 0.4214 7.2558 3.9023 2.6091 6.4966 0.3956 92.7606 13.5879 47.2169 0.8781 11.1464 15.2270 3.0748 68.1138 0.1947 0.4271 20.1555 3.0392 2.1757 114.7718 4.0890 2.6755 5.1408 20.0719 9.0409 32.2696 4.6018 1.3875 26.1663 27.9201 10.7385 32.9544 12.8865 10.0595 24.9472 1.3054 320.1325 24.8154 12.8848 17.5755 9.6411 20.2352 11.9893 14.5024 12.2859 3.4464 0.2767 4.3503 27.5553 22.5152 47.6463</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">16 8 8 8 8 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</array>
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                  <bond atomRefs2="a9 a13" order="S"/>
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                  <bond atomRefs2="a10 a21" order="S"/>
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                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2230999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9,16H,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
