<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000091969</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jun-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">#popt=(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="-0.6892"
                        y3="2.1077"
                        z3="0.5371"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.4893"
                        y3="1.7844"
                        z3="-1.1176"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.9090"
                        y3="0.5477"
                        z3="-0.1108"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.2571"
                        y3="-0.3498"
                        z3="-0.7994"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.6568"
                        y3="-0.6288"
                        z3="-0.0664"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.3596"
                        y3="-0.9740"
                        z3="-0.2158"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6885"
                        y3="0.6243"
                        z3="0.5604"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8894"
                        y3="0.9397"
                        z3="-0.4050"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1841"
                        y3="-1.7290"
                        z3="0.6491"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.0985"
                        y3="-0.3111"
                        z3="0.7641"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2157"
                        y3="-0.4759"
                        z3="1.2756"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6324"
                        y3="1.6002"
                        z3="0.5767"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4388"
                        y3="1.7153"
                        z3="-0.8849"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4794"
                        y3="-1.0830"
                        z3="-1.8484"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.9672"
                        y3="-0.7396"
                        z3="-0.7748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7720"
                        y3="-2.3517"
                        z3="-0.6200"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.9635"
                        y3="-1.6525"
                        z3="1.3199"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.7350"
                        y3="0.9760"
                        z3="1.1602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7540"
                        y3="-2.6533"
                        z3="0.6953"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.9603"
                        y3="-0.7821"
                        z3="1.2296"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2679"
                        y3="-0.4389"
                        z3="1.8074"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3813"
                        y3="2.6084"
                        z3="0.8976"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2868"
                        y3="2.6565"
                        z3="-0.3462"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9422"
                        y3="1.7759"
                        z3="-1.8589"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5169"
                        y3="1.6769"
                        z3="-1.0608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.4089"
                        y3="-1.0714"
                        z3="-1.6151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.6377"
                        y3="-0.6147"
                        z3="-2.8261"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7335"
                        y3="-2.1397"
                        z3="-1.9540"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8640"
                        y3="-0.4860"
                        z3="-1.8351"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3578"
                        y3="-1.7630"
                        z3="-0.7370"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.7164"
                        y3="-0.0932"
                        z3="-0.3064"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9793"
                        y3="-2.4000"
                        z3="-1.6941"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.6927"
                        y3="-2.6596"
                        z3="-0.1110"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0021"
                        y3="-3.0825"
                        z3="-0.3514"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.5954"
                        y3="-2.5091"
                        z3="1.8770"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.3122"
                        y3="1.4931"
                        z3="1.9213"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 16 H 18 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.3011999999999</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/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s3;s4;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8396.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=000091969.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">000091969</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 7 8 5 7 13 6 8 14 9 15 10 16 11 12 17 19 18 20 17 21 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">2.057 1.7887 1.7837 1.3948 1.395 1.4977 1.3949 1.3977 1.4976 1.3949 1.4937 1.3949 1.4938 1.3948 1.3972 1.3949 1.0869 1.3949 1.0868 1.3948 1.0874 1.3949 1.0874 1.0951 1.095 1.093 1.0957 1.0956 1.0919 1.0951 1.0961 1.0948 1.095 1.0962 1.095 1.0861 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 1 5 5 7 6 6 8 3 3 9 4 4 10 1 1 3 2 2 4 5 5 17 6 6 18 7 7 17 8 8 18 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 8 7 13 13 8 14 14 9 15 15 10 16 16 3 11 11 4 12 12 17 19 19 18 20 20 17 21 21 18 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 12 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">101.5487 101.6986 120.006 118.9723 121.0217 120.1801 118.9745 120.8453 119.9959 121.1861 118.818 119.9963 121.178 118.8257 121.8738 118.128 119.9982 122.0509 118.3112 119.6379 119.9963 120.9885 119.0152 119.9983 120.996 119.0057 119.9952 121.2899 118.7149 120.1802 121.524 118.2914 111.5115 110.027 113.8717 109.0909 104.257 107.826 110.6729 109.925 114.8775 109.0664 104.9628 107.0813 111.0593 111.4403 110.7103 106.4516 109.9999 107.0177 110.9998 111.4254 110.7963 106.5042 110.1389 106.81 120.0084 119.9993 119.9923 120.0071 119.9855 120.0072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">7 2 2 1 1 7 7 13 13 5 5 13 13 5 5 5 7 7 7 8 8 14 14 6 6 14 14 6 6 6 8 8 8 3 3 15 15 3 3 3 9 9 9 4 4 16 16 4 4 4 10 10 10 1 1 3 3 2 2 4 4 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">2 7 7 8 8 5 5 5 5 7 7 7 7 13 13 13 13 13 13 6 6 6 6 8 8 8 8 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">8 3 11 4 12 9 15 9 15 1 11 1 11 23 24 25 23 24 25 10 16 10 16 2 12 2 12 26 27 28 26 27 28 17 19 17 19 29 30 31 29 30 31 18 20 18 20 32 33 34 32 33 34 17 21 17 21 18 22 18 22 11 35 11 35 12 36 12 36 9 35 9 35 10 36 10 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-89.9995 -89.9904 89.9942 120.0095 -60.0035 -0.0086 179.9736 -179.9493 0.0328 -179.9932 0.0225 -0.0537 179.962 138.1356 -100.6764 20.4965 -41.8046 79.3835 -159.4436 -0.0076 179.9747 -179.948 0.0343 -179.9946 0.0185 -0.0554 179.9578 129.1577 -110.3015 10.5273 -50.7823 69.7586 -169.4126 -0.0107 179.9397 -179.9933 -0.0429 54.5742 173.0801 -67.9323 -125.4434 -6.9375 112.0501 -0.0095 179.9958 -179.9922 0.013 57.7213 176.2447 -64.9815 -122.2962 -3.7728 115.001 179.9981 0.0912 -0.017 -179.9238 -179.9997 -0.7714 -0.0123 179.216 0.0162 -179.9993 -179.9353 0.0492 0.0157 -179.8293 -179.9895 0.1655 -0.0023 -179.9868 179.9069 -0.0776 -0.0047 179.8403 -179.2577 0.5873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 57046 LenC2= 10342 LenP2D= 32155.</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= 232 RedAO= T EigKep= 5.61D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 24 out of a maximum of 186</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="102">0.00079 0.00195 0.00235 0.00834 0.01017 0.01510 0.01587 0.01617 0.01662 0.01883 0.02025 0.02076 0.02091 0.02137 0.02151 0.02156 0.02158 0.02158 0.02166 0.02179 0.02186 0.02195 0.02450 0.02843 0.03153 0.06967 0.07147 0.07169 0.07195 0.07212 0.07219 0.07290 0.07414 0.11739 0.15318 0.15739 0.15994 0.15998 0.16000 0.16002 0.16003 0.16004 0.16006 0.16017 0.16026 0.16030 0.16051 0.16076 0.16091 0.16135 0.16260 0.16559 0.18449 0.22083 0.22177 0.23454 0.24001 0.24682 0.24952 0.25073 0.25287 0.25530 0.25765 0.26375 0.27157 0.27806 0.29215 0.32811 0.32869 0.33072 0.33512 0.33952 0.34120 0.34161 0.34166 0.34216 0.34236 0.34262 0.34273 0.34402 0.34483 0.34613 0.35027 0.35113 0.35164 0.35180 0.35216 0.35263 0.35838 0.39318 0.42517 0.43041 0.43394 0.44650 0.46225 0.46449 0.46517 0.46686 0.46947 0.47605 0.52044 0.55248</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.30331525D-08.</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">0.00289622 0.00000265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000225 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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:double" dictRef="g:lastval" size="176">4.42338 3.47048 3.47495 2.70276 2.69861 2.86367 2.70711 2.69907 2.86554 2.67930 2.87177 2.67503 2.87023 2.68090 2.68185 2.66980 2.07267 2.67162 2.07250 2.66254 2.06792 2.65929 2.06773 2.08223 2.09409 2.08647 2.07934 2.09156 2.09205 2.09006 2.08483 2.09233 2.09204 2.08468 2.09131 2.06996 2.06972 1.78897 1.78101 2.06261 2.09709 2.12324 2.06134 2.08129 2.14056 2.08951 2.10642 2.08725 2.09171 2.09976 2.09171 2.13243 2.03054 2.11976 2.12288 2.04208 2.11754 2.11945 2.07575 2.08798 2.11807 2.07706 2.08805 2.09082 2.07887 2.11348 2.09360 2.07806 2.11153 1.93676 1.93603 1.94713 1.87002 1.89986 1.87110 1.94164 1.93813 1.93748 1.89436 1.88267 1.86688 1.95008 1.93737 1.94737 1.88411 1.86284 1.87843 1.94729 1.93922 1.94753 1.88229 1.85988 1.88401 2.08406 2.10177 2.09733 2.08410 2.10110 2.09798 -1.35125 -1.31489 1.85895 1.67211 -1.50872 0.01283 -3.13158 3.13108 -0.01333 -3.11674 -0.00902 0.04857 -3.12690 2.81443 -1.39215 0.69261 -0.35134 1.72527 -2.47315 0.00255 -3.13976 3.14098 -0.00132 3.09915 -0.00151 -0.03917 -3.13982 -3.08233 -0.97037 1.10415 0.05595 2.16791 -2.04076 -0.00220 3.13891 -3.14101 0.00010 0.95221 3.05637 -1.13171 -2.19219 -0.08803 2.00707 -0.00299 3.14040 3.13932 -0.00048 1.06581 -3.11616 -1.01259 -2.07650 0.02472 2.12829 3.10391 -0.04370 -0.00570 3.12988 -3.10165 0.03966 0.00083 -3.14105 -0.01269 3.13733 3.12939 -0.00378 0.00226 -3.13793 -3.14113 0.00186 0.01648 -3.13352 -3.11897 0.01422 -0.00116 3.13903 3.14072 -0.00227</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">-0.00004 0.00016 0.00011 0.00001 -0.00007 -0.00005 -0.00006 -0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00038 0.00053 -0.00003 -0.00015 0.00018 0.00000 0.00001 -0.00001 0.00004 -0.00012 0.00007 0.00001 0.00000 -0.00001 0.00008 -0.00011 0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00012 -0.00012 0.00016 -0.00009 -0.00007 0.00008 0.00001 -0.00005 0.00003 -0.00010 0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00152 0.00061 0.00084 -0.00064 -0.00106 0.00009 0.00002 0.00029 0.00022 0.00014 -0.00011 -0.00006 -0.00031 0.00218 0.00245 0.00238 0.00238 0.00266 0.00258 0.00015 0.00013 0.00022 0.00020 -0.00066 -0.00022 -0.00073 -0.00029 -0.00019 -0.00009 -0.00008 -0.00012 -0.00002 -0.00001 0.00001 -0.00008 0.00008 -0.00001 0.00018 0.00016 0.00021 0.00012 0.00010 0.00014 0.00002 0.00001 0.00004 0.00003 -0.00054 -0.00053 -0.00058 -0.00056 -0.00055 -0.00060 -0.00021 -0.00028 0.00003 -0.00005 0.00053 0.00049 0.00011 0.00007 -0.00010 -0.00004 0.00000 0.00005 -0.00014 -0.00014 -0.00012 -0.00013 0.00007 0.00002 0.00015 0.00009 0.00007 0.00007 0.00012 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">-0.00007 -0.00006 0.00001 0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00010 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00007 0.00003 -0.00006 0.00007 -0.00004 -0.00007 -0.00009 0.00001 0.00007 -0.00002 0.00006 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00023 -0.00026 -0.00017 -0.00001 0.00011 -0.00006 -0.00004 0.00002 0.00004 0.00022 0.00012 0.00014 0.00004 0.00120 0.00135 0.00125 0.00128 0.00143 0.00133 -0.00012 -0.00013 -0.00004 -0.00005 0.00020 0.00007 0.00012 -0.00001 -0.00009 -0.00017 -0.00016 -0.00001 -0.00009 -0.00008 -0.00005 0.00004 -0.00007 0.00002 0.00001 0.00002 0.00005 0.00003 0.00005 0.00007 0.00005 0.00003 0.00006 0.00003 -0.00016 -0.00014 -0.00012 -0.00017 -0.00015 -0.00013 -0.00016 -0.00010 -0.00007 -0.00001 -0.00007 -0.00009 0.00005 0.00003 0.00010 0.00004 0.00001 -0.00005 0.00008 0.00002 0.00010 0.00005 -0.00004 0.00002 -0.00011 -0.00004 -0.00013 -0.00007 -0.00010 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">-0.00012 0.00011 0.00011 0.00005 -0.00008 -0.00001 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00049 0.00057 -0.00001 -0.00017 0.00018 0.00001 0.00000 0.00000 0.00005 -0.00012 0.00007 0.00000 -0.00001 0.00001 0.00011 -0.00011 -0.00002 0.00003 -0.00006 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00004 -0.00003 0.00006 -0.00002 0.00007 0.00016 -0.00017 0.00022 -0.00014 -0.00014 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00129 0.00035 0.00068 -0.00066 -0.00096 0.00002 -0.00002 0.00030 0.00026 0.00036 0.00001 0.00008 -0.00027 0.00338 0.00381 0.00362 0.00367 0.00409 0.00391 0.00003 0.00001 0.00018 0.00015 -0.00047 -0.00015 -0.00061 -0.00030 -0.00028 -0.00026 -0.00024 -0.00013 -0.00011 -0.00009 -0.00003 -0.00004 0.00001 0.00000 0.00019 0.00019 0.00025 0.00015 0.00015 0.00021 0.00007 0.00003 0.00010 0.00006 -0.00071 -0.00067 -0.00070 -0.00073 -0.00070 -0.00073 -0.00036 -0.00037 -0.00004 -0.00005 0.00047 0.00039 0.00017 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00012 -0.00002 -0.00008 0.00003 0.00004 0.00004 0.00005 -0.00006 0.00000 0.00001 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">4.42326 3.47059 3.47507 2.70281 2.69853 2.86365 2.70706 2.69905 2.86552 2.67925 2.87173 2.67505 2.87023 2.68093 2.68181 2.66981 2.07266 2.67160 2.07249 2.66254 2.06792 2.65932 2.06772 2.08221 2.09406 2.08654 2.07935 2.09156 2.09204 2.09008 2.08483 2.09233 2.09202 2.08468 2.09131 2.06996 2.06972 1.78946 1.78159 2.06261 2.09692 2.12342 2.06134 2.08129 2.14055 2.08956 2.10630 2.08732 2.09171 2.09975 2.09172 2.13254 2.03043 2.11974 2.12291 2.04202 2.11757 2.11940 2.07578 2.08800 2.11806 2.07707 2.08805 2.09084 2.07889 2.11344 2.09357 2.07812 2.11150 1.93683 1.93618 1.94696 1.87024 1.89973 1.87096 1.94162 1.93816 1.93750 1.89436 1.88264 1.86688 1.95004 1.93742 1.94737 1.88410 1.86281 1.87846 1.94728 1.93925 1.94750 1.88231 1.85990 1.88398 2.08407 2.10177 2.09732 2.08412 2.10109 2.09798 -1.35254 -1.31454 1.85962 1.67145 -1.50968 0.01285 -3.13160 3.13138 -0.01306 -3.11638 -0.00900 0.04865 -3.12716 2.81781 -1.38835 0.69623 -0.34767 1.72936 -2.46924 0.00258 -3.13975 3.14115 -0.00118 3.09869 -0.00166 -0.03978 -3.14013 -3.08261 -0.97063 1.10391 0.05582 2.16780 -2.04085 -0.00224 3.13887 -3.14101 0.00010 0.95240 3.05656 -1.13146 -2.19204 -0.08789 2.00729 -0.00292 3.14043 3.13941 -0.00042 1.06510 -3.11683 -1.01329 -2.07723 0.02402 2.12756 3.10354 -0.04408 -0.00574 3.12983 -3.10118 0.04005 0.00100 -3.14095 -0.01268 3.13733 3.12940 -0.00378 0.00221 -3.13805 -3.14115 0.00178 0.01651 -3.13348 -3.11893 0.01427 -0.00122 3.13903 3.14073 -0.00220</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">0.000061 0.000008 0.009155 0.002896</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">-7.938477e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 7 8 5 7 13 6 8 14 9 15 10 16 11 12 17 19 18 20 17 21 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">2.3408 1.8365 1.8389 1.4302 1.428 1.5154 1.4325 1.4283 1.5164 1.4178 1.5197 1.4156 1.5189 1.4187 1.4192 1.4128 1.0968 1.4138 1.0967 1.409 1.0943 1.4072 1.0942 1.1019 1.1081 1.1041 1.1003 1.1068 1.1071 1.106 1.1032 1.1072 1.1071 1.1032 1.1067 1.0954 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 1 5 5 7 6 6 8 3 3 9 4 4 10 1 1 3 2 2 4 5 5 17 6 6 18 7 7 17 8 8 18 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 8 7 13 13 8 14 14 9 15 15 10 16 16 3 11 11 4 12 12 17 19 19 18 20 20 17 21 21 18 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 12 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">102.5004 102.0445 118.1791 120.1544 121.6526 118.1058 119.249 122.6449 119.7201 120.6889 119.5908 119.8464 120.3075 119.8461 122.1792 116.3413 121.453 121.6321 117.0026 121.3262 121.4358 118.9317 119.6325 121.3567 119.0066 119.6367 119.7954 119.1102 121.0935 119.9543 119.0641 120.9816 110.9682 110.9261 111.5623 107.1442 108.854 107.2062 111.2475 111.0468 111.0097 108.5386 107.8691 106.9644 111.7313 111.0031 111.5761 107.9514 106.7327 107.626 111.5714 111.1093 111.5855 107.8474 106.5635 107.9456 119.4077 120.4223 120.1682 119.4104 120.3839 120.2056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">7 2 2 1 1 7 7 13 13 5 5 13 13 5 5 5 7 7 7 8 8 14 14 6 6 14 14 6 6 6 8 8 8 3 3 15 15 3 3 3 9 9 9 4 4 16 16 4 4 4 10 10 10 1 1 3 3 2 2 4 4 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">2 7 7 8 8 5 5 5 5 7 7 7 7 13 13 13 13 13 13 6 6 6 6 8 8 8 8 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">8 3 11 4 12 9 15 9 15 1 11 1 11 23 24 25 23 24 25 10 16 10 16 2 12 2 12 26 27 28 26 27 28 17 19 17 19 29 30 31 29 30 31 18 20 18 20 32 33 34 32 33 34 17 21 17 21 18 22 18 22 11 35 11 35 12 36 12 36 9 35 9 35 10 36 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-77.421 -75.3375 106.5098 95.8049 -86.4435 0.735 -179.4262 179.3975 -0.7636 -178.5759 -0.5165 2.7826 -179.158 161.2548 -79.7645 39.6838 -20.1301 98.8506 -141.7011 0.146 -179.8948 179.9649 -0.0759 177.5683 -0.0864 -2.244 -179.8987 -176.6047 -55.598 63.2629 3.2056 124.2123 -116.9268 -0.1262 179.8463 -179.9669 0.0056 54.5578 175.1171 -64.8423 -125.6031 -5.0438 114.9968 -0.171 179.9317 179.8695 -0.0277 61.0663 -178.5426 -58.017 -118.9744 1.4166 121.9422 177.8407 -2.5041 -0.3265 179.3288 -177.7115 2.2723 0.0474 -179.9688 -0.7269 179.7557 179.3008 -0.2166 0.1297 -179.7899 -179.9737 0.1067 0.9442 -179.5372 -178.7041 0.8145 -0.0665 179.8533 179.95</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6892"
                                 y3="2.1077"
                                 z3="0.5371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.4893"
                                 y3="1.7844"
                                 z3="-1.1176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.9090"
                                 y3="0.5477"
                                 z3="-0.1108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.2571"
                                 y3="-0.3498"
                                 z3="-0.7994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.6568"
                                 y3="-0.6288"
                                 z3="-0.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.3596"
                                 y3="-0.9740"
                                 z3="-0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6885"
                                 y3="0.6243"
                                 z3="0.5604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8894"
                                 y3="0.9397"
                                 z3="-0.4050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1841"
                                 y3="-1.7290"
                                 z3="0.6491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.0985"
                                 y3="-0.3111"
                                 z3="0.7641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2157"
                                 y3="-0.4759"
                                 z3="1.2756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6324"
                                 y3="1.6002"
                                 z3="0.5767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4388"
                                 y3="1.7153"
                                 z3="-0.8849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.4794"
                                 y3="-1.0830"
                                 z3="-1.8484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.9672"
                                 y3="-0.7396"
                                 z3="-0.7748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.7720"
                                 y3="-2.3517"
                                 z3="-0.6200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.9635"
                                 y3="-1.6525"
                                 z3="1.3199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.7350"
                                 y3="0.9760"
                                 z3="1.1602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7540"
                                 y3="-2.6533"
                                 z3="0.6953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.9603"
                                 y3="-0.7821"
                                 z3="1.2296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.2679"
                                 y3="-0.4389"
                                 z3="1.8074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3813"
                                 y3="2.6084"
                                 z3="0.8976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.2868"
                                 y3="2.6565"
                                 z3="-0.3462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9422"
                                 y3="1.7759"
                                 z3="-1.8589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.5169"
                                 y3="1.6769"
                                 z3="-1.0608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.4089"
                                 y3="-1.0714"
                                 z3="-1.6151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.6377"
                                 y3="-0.6147"
                                 z3="-2.8261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.7335"
                                 y3="-2.1397"
                                 z3="-1.9540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.8640"
                                 y3="-0.4860"
                                 z3="-1.8351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3578"
                                 y3="-1.7630"
                                 z3="-0.7370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.7164"
                                 y3="-0.0932"
                                 z3="-0.3064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9793"
                                 y3="-2.4000"
                                 z3="-1.6941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.6927"
                                 y3="-2.6596"
                                 z3="-0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.0021"
                                 y3="-3.0825"
                                 z3="-0.3514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.5954"
                                 y3="-2.5091"
                                 z3="1.8770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.3122"
                                 y3="1.4931"
                                 z3="1.9213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.3011999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s3;s4;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.057041 0.000000 2.789424 3.753867 0.000000 4.062785 2.789476 5.288503 0.000000 4.081580 4.911079 1.394750 5.965680 0.000000 5.143590 4.081744 6.451507 1.394891 7.026475 0.000000 1.788748 2.984012 1.394990 4.285521 2.416059 5.351669 0.000000 2.983447 1.783703 4.823366 1.397700 5.773662 2.420647 3.719253 0.000000 4.577918 5.381364 2.415883 5.797155 1.394929 6.643650 2.789751 5.828678 0.000000 5.368817 4.578017 7.113933 2.415944 7.806109 1.394853 5.865649 2.794891 7.420238 0.000000 2.738170 3.707207 2.416015 4.047452 2.789859 4.837949 1.394809 3.803943 2.416063 5.341303 0.000000 3.360380 2.738149 5.682211 2.415989 6.703436 2.789871 4.429766 1.397156 6.702275 2.416120 4.427926 0.000000 3.120314 3.935593 1.497734 6.059309 2.492443 7.341544 2.518476 5.405698 3.779052 7.977242 3.796221 6.245718 0.000000 4.535857 3.120312 4.993645 1.497598 5.455490 2.492472 4.330448 2.518495 5.329452 3.778977 4.170313 3.796061 5.739992 0.000000 5.303723 6.021751 2.516789 7.234850 1.493739 8.348834 3.793792 7.068929 2.487137 9.205365 4.283390 8.065676 2.893901 6.544402 0.000000 6.413067 5.303871 7.300792 2.516885 7.646040 1.493824 6.329848 3.797858 7.098288 2.487244 5.655889 4.283491 8.282892 2.893887 8.887994 0.000000 4.046693 4.875440 2.789579 4.899176 2.416000 5.581589 2.415840 4.953748 1.394880 6.233467 1.394831 5.679322 4.287159 4.713387 3.774039 6.094920 0.000000 4.608963 4.046783 6.778025 2.789618 7.662809 2.415947 5.467889 2.420208 7.446623 1.394867 5.160500 1.394928 7.496159 4.287060 9.078314 3.774131 6.277533 0.000000 5.664375 6.401983 3.407378 6.608598 2.165233 7.365695 3.876487 6.779991 1.086854 8.194656 3.394228 7.674141 4.656291 6.027000 2.700981 7.646022 2.144205 8.335051 0.000000 6.383365 5.664460 8.092646 3.407494 8.715362 2.165236 6.828787 3.881616 8.219784 1.086844 6.183757 3.394223 9.014044 4.656317 10.127916 2.701244 6.978879 2.144083 8.928936 0.000000 2.876861 3.751272 3.410026 3.630285 3.877091 4.187890 2.168757 3.383666 3.392674 4.491131 1.087430 3.752904 4.684406 4.102779 5.370437 5.086439 2.141388 4.294650 4.277058 5.271216 0.000000 3.131873 2.884384 5.766336 3.412650 6.918628 3.876896 4.540223 2.173314 7.060345 3.389702 4.753336 1.087426 6.152113 4.688323 8.246604 5.370265 6.100073 2.136865 8.085068 4.272816 4.139086 0.000000 2.798022 3.951525 2.155269 6.322820 3.317889 7.574442 2.739767 5.453797 4.498197 8.036297 4.090430 6.083128 1.095061 6.241565 3.813258 8.659312 4.805673 7.375568 5.431112 9.073135 4.830450 5.803164 0.000000 3.305589 3.510668 2.136687 5.716105 3.083227 7.069258 2.958202 5.114432 4.316585 7.797894 4.228061 6.085983 1.094970 5.265355 3.406411 7.978248 4.776667 7.371554 5.176946 8.861811 5.049651 6.052355 1.783947 0.000000 4.170151 5.007676 2.182415 7.075515 2.654215 8.353475 3.425800 6.481837 4.037359 9.028152 4.581619 7.334833 1.093030 6.647780 2.474679 9.226580 4.824157 8.574261 4.734610 10.055344 5.545916 7.231057 1.727257 1.768176 0.000000 3.993052 2.899925 3.986585 2.145208 4.373132 3.267133 3.465153 2.775022 4.297521 4.455536 3.368990 4.109183 4.806629 1.095689 5.451481 3.733609 3.818401 4.791355 5.016980 5.375059 3.545648 4.872879 5.400513 4.404137 5.667796 0.000000 4.912946 3.161246 5.421855 2.135730 5.970584 3.147650 4.905824 2.888120 6.047184 4.363169 4.998510 4.180222 5.913375 1.095564 6.917235 3.526937 5.588827 4.776985 6.754745 5.245607 5.013137 4.980688 6.411034 5.256037 6.800501 1.784670 0.000000 5.487756 4.200733 5.672064 2.193399 5.907723 2.650358 5.066753 3.450567 5.579211 4.040430 4.679351 4.604271 6.538860 1.091940 6.946234 2.445400 4.962217 4.838577 6.115164 4.731873 4.587641 5.576354 7.126848 6.099438 7.377787 1.735132 1.759364 0.000000 5.457432 5.858954 2.804242 7.197311 2.146165 8.395706 4.129768 7.048845 3.246284 9.333426 4.794439 8.146473 2.789229 6.371445 1.095080 8.918397 4.441582 9.222368 3.511725 10.295481 5.864653 8.338905 3.818336 2.968177 2.323393 5.309856 6.578050 6.802637 0.000000 6.196892 6.849634 3.424629 7.745175 2.151631 8.768537 4.565765 7.741881 2.578255 9.684158 4.781650 8.768137 3.975300 6.960238 1.096059 9.149508 3.970431 9.684033 2.327293 10.549543 5.842456 9.037407 4.896299 4.429176 3.555963 5.874027 7.390531 7.204827 1.755104 0.000000 5.552314 6.534075 2.886262 7.992846 2.141593 9.119089 4.182120 7.676249 3.162494 9.875511 4.785967 8.564457 2.965265 7.425430 1.094775 9.758530 4.377274 9.624088 3.377651 10.808599 5.854384 8.620963 3.669522 3.687815 2.267416 6.339469 7.791254 7.899605 1.793823 1.761318 0.000000 6.862398 5.479202 7.657967 2.823080 8.006034 2.145431 6.808312 4.145245 7.566712 3.228074 6.285643 4.792940 8.521661 2.829805 9.145595 1.094987 6.705209 4.427650 8.097983 3.482525 5.843383 5.861278 8.954398 8.085324 9.444977 3.810404 3.154649 2.275724 9.049156 9.407616 10.062487 0.000000 7.218866 6.199270 8.250613 3.426546 8.593037 2.151601 7.207946 4.571639 7.967920 2.575719 6.449837 4.781596 9.266065 3.978633 9.871206 1.096162 6.882349 3.968718 8.485099 2.322461 5.763620 5.840519 9.591072 9.001140 10.223702 4.809952 4.570165 3.524742 9.951260 10.109813 10.722591 1.755716 0.000000 6.430653 5.530637 6.940990 2.867643 7.102311 2.142887 6.047601 4.173616 6.411087 3.182309 5.218365 4.788082 8.049143 2.925342 8.317343 1.094971 5.430960 4.392437 6.850159 3.409685 4.726726 5.859329 8.513895 7.823766 8.926953 3.516553 3.751768 2.250899 8.415385 8.472172 9.216842 1.795430 1.759194 0.000000 4.891970 5.634514 3.875683 5.164054 3.400250 5.593601 3.400044 5.407918 2.154127 6.204051 2.154009 6.037501 5.373246 5.036543 4.640281 5.921889 1.086104 6.408813 2.465109 6.810203 2.460250 6.554554 5.872553 5.842264 5.889688 4.275390 6.013388 5.088673 5.343816 4.641693 5.252280 6.621324 6.596590 5.141163 0.000000 5.225681 4.892273 7.561015 3.875813 8.482828 3.400180 6.214118 3.404098 8.258022 2.154047 5.903522 2.154332 8.246341 5.373238 9.917720 4.640313 7.045629 1.086198 9.152010 2.464755 4.972214 2.453616 8.014977 8.185121 9.320929 5.858202 5.842395 5.904649 10.110886 10.544081 10.394797 5.323361 4.638959 5.274243 7.135776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6275026 0.2184639 0.1910307</array>
                  </module>
               </module>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8433 5.8691 1.2243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2712 -3.5158 -5.7555 -1.8433 5.8691 1.2243</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.4654 -91.4320 19.3497 3.9136 -40.8752 11.8869 15.4868 -27.9907 19.1972 13.3551</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5519.9356 -1708.0299 -801.4993 11.9391 130.9663 91.3402 10.3861 -7.6130 11.3329 -1182.3307 -1095.7433 -418.7358 24.7070 1.1997 20.7778</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.851546"
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                                 z3="1.107021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
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                                 x3="0.574397"
                                 y3="2.359131"
                                 z3="-0.746152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.730263"
                                 y3="0.463939"
                                 z3="-0.109536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.958228"
                                 y3="-0.141674"
                                 z3="-0.660456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-3.354601"
                                 y3="-0.819218"
                                 z3="-0.205929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.081065"
                                 y3="-0.943216"
                                 z3="-0.274531">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 y3="-1.863847"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-1.043642">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.850087"
                                 y3="-0.766984"
                                 z3="-1.485323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.448445"
                                 y3="-1.074608"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="3.158293"
                                 y3="-2.403155"
                                 z3="-0.686291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.940045"
                                 y3="-1.669221"
                                 z3="1.630411">
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                                 y3="0.98376"
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                                 id="a22"
                                 x3="2.932677"
                                 y3="2.83536"
                                 z3="0.815568">
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                                 x3="-2.662825"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-4.234844"
                                 y3="1.592623"
                                 z3="-1.208438">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.086888"
                                 y3="-0.022522"
                                 z3="-1.757438">
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                              </property>
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                                 id="a27"
                                 x3="1.250898"
                                 y3="-1.21576"
                                 z3="-2.414286">
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                                 x3="-5.348917"
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                                 z3="-1.024066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.17015"
                                 y3="-2.515368"
                                 z3="-1.787585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.069508"
                                 y3="-2.880637"
                                 z3="-0.287957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.285171"
                                 y3="-2.976166"
                                 z3="-0.320166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.644897"
                                 y3="-2.486837"
                                 z3="2.296924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.901886"
                                 y3="1.410102"
                                 z3="1.485607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.3011999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s3;s4;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.340751 0.000000 2.864520 3.862359 0.000000 4.092282 2.859433 4.759436 0.000000 4.173645 5.082398 1.430237 5.375110 0.000000 5.251785 4.172686 5.981542 1.432540 6.437226 0.000000 1.836499 3.273036 1.428045 4.039122 2.452324 5.163354 0.000000 3.264494 1.838865 4.729125 1.428287 5.671364 2.453568 3.845927 0.000000 4.641785 5.679740 2.463016 5.369623 1.417824 6.174873 2.807687 5.853790 0.000000 5.657370 4.646851 6.930540 2.464634 7.523717 1.415564 5.921754 2.810086 7.232775 0.000000 2.774433 4.162533 2.483184 4.050119 2.844177 4.848080 1.418672 4.132934 2.436386 5.565004 0.000000 3.912933 2.786612 5.902894 2.482287 6.894777 2.841464 4.837683 1.419171 6.972519 2.435768 4.971068 0.000000 3.212971 3.809225 1.515387 5.398789 2.553321 6.761393 2.570398 5.152189 3.851898 7.680446 3.877260 6.331370 0.000000 4.327576 3.224124 4.028259 1.516376 4.395336 2.544472 3.741549 2.583800 4.503422 3.845700 3.881078 3.885951 4.654634 0.000000 5.427794 6.103534 2.563901 6.499202 1.519674 7.590964 3.857188 6.855714 2.539203 8.771402 4.363503 8.157268 2.967123 5.313616 0.000000 6.400150 5.418438 6.574797 2.560297 6.719924 1.518859 5.938726 3.854669 6.281143 2.539840 5.447504 4.360117 7.465186 2.939953 7.740966 0.000000 4.102675 5.310187 2.863953 4.772630 2.468931 5.419173 2.446275 5.189691 1.412797 6.303404 1.408957 6.119115 4.379277 4.278629 3.850286 5.647903 0.000000 5.101461 4.111598 6.908449 2.864396 7.733688 2.466845 5.795171 2.447183 7.595180 1.413763 5.629838 1.407235 7.507361 4.380515 9.031417 3.850377 6.624615 0.000000 5.738397 6.703629 3.451248 6.163457 2.172051 6.846857 3.904485 6.792907 1.096809 7.957915 3.429549 7.920995 4.723557 5.195288 2.722950 6.734540 2.175157 8.448913 0.000000 6.680207 5.743360 7.894164 3.453214 8.390720 2.170769 6.874275 3.906801 7.975792 1.096719 6.376760 3.428682 8.713267 4.714033 9.636996 2.726904 6.999502 2.175996 8.618898 0.000000 2.851156 4.256454 3.463646 3.965524 3.938184 4.554860 2.172701 3.920134 3.437453 5.022708 1.094299 4.471923 4.742040 4.192203 5.457604 5.282133 2.185212 4.996318 4.346166 5.775394 0.000000 3.840054 2.868318 6.208732 3.462792 7.343655 3.935477 5.126028 2.172560 7.532418 3.436303 5.417011 1.094194 6.476062 4.754805 8.599483 5.454221 6.685704 2.182389 8.539097 4.344496 4.891364 0.000000 2.664761 3.416986 2.169229 5.503870 3.450371 6.887187 2.694139 4.969607 4.618273 7.637502 4.101862 5.990229 1.101869 5.037594 4.022449 7.783820 4.888134 7.262983 5.575690 8.702610 4.781758 5.955938 0.000000 3.710827 3.596581 2.173459 5.083152 3.010111 6.473863 3.164625 4.938430 4.298633 7.472647 4.418826 6.210723 1.108143 4.200173 3.210369 7.120184 4.879412 7.372236 5.102240 8.507780 5.261759 6.427055 1.778191 0.000000 4.152393 4.891835 2.178366 6.454627 2.756234 7.799051 3.409285 6.254590 4.135089 8.753071 4.606022 7.430046 1.104113 5.612569 2.675853 8.420056 4.895385 8.602987 4.847273 9.773238 5.536716 7.550785 1.794291 1.780704 0.000000 3.775925 2.632990 3.299782 2.172437 3.858205 3.465803 3.240276 2.692149 4.300081 4.635285 3.769281 4.107361 3.677202 1.100338 4.685600 4.030918 4.277569 4.901584 5.085773 5.595528 4.251684 4.783970 4.057314 3.140366 4.646230 0.000000 5.370545 4.002520 4.897234 2.174832 5.122958 2.828841 4.784887 3.334070 5.250040 4.174228 4.928743 4.541687 5.387204 1.106806 5.822899 2.834436 5.171780 4.879672 5.799340 4.914028 5.259614 5.447193 5.840101 4.760946 6.279685 1.791699 0.000000 4.498993 3.948657 3.783337 2.174565 3.847463 2.880454 3.509760 3.292822 3.673846 4.209917 3.331497 4.512973 4.712001 1.107067 4.832454 2.938401 3.431098 4.882660 4.268625 4.967006 3.726692 5.403353 5.231516 4.425680 5.580454 1.784349 1.779228 0.000000 5.603859 5.865307 2.858987 6.318375 2.185706 7.467373 4.207126 6.696592 3.311152 8.699082 4.888917 8.061208 2.862414 5.027609 1.106014 7.609828 4.533536 8.969642 3.546884 9.589338 5.959152 8.514658 3.960342 2.721152 2.632241 4.308727 5.385969 4.721022 0.000000 6.317479 6.987429 3.477668 7.025542 2.174483 7.982940 4.625606 7.549825 2.624957 9.213234 4.853171 8.852084 4.056295 5.775506 1.103242 7.936272 4.036219 9.610374 2.342005 10.000502 5.929035 9.378814 5.108006 4.244708 3.763149 5.309359 6.191307 5.141967 1.786776 0.000000 5.669433 6.567558 2.924849 7.323282 2.184684 8.476796 4.254292 7.517351 3.248687 9.593430 4.889753 8.772213 3.009640 6.223522 1.107215 8.731960 4.485451 9.735250 3.445089 10.495237 5.965565 9.102454 3.953310 3.460264 2.346220 5.502789 6.786417 5.805806 1.776045 1.784050 0.000000 6.875840 5.619899 6.819603 2.893717 6.924661 2.183788 6.380049 4.229571 6.627124 3.272756 6.063069 4.882409 7.563836 2.920771 7.773689 1.107060 6.205864 4.502025 7.030527 3.488756 6.049894 5.955090 7.947391 7.068061 8.487929 3.965060 2.401097 3.096118 7.497332 7.954418 8.795776 0.000000 7.245898 6.315134 7.579901 3.478243 7.705425 2.175040 6.856508 4.628481 7.158551 2.628316 6.245305 4.855200 8.515966 4.033099 8.758068 1.103165 6.423581 4.040928 7.561091 2.347583 5.946300 5.931507 8.799840 8.203353 9.477320 5.117564 3.903544 3.993738 8.668780 8.905531 9.751351 1.786379 0.000000 6.261458 5.619040 6.085497 2.873506 6.039247 2.183670 5.510373 4.217391 5.443921 3.289810 4.860103 4.883969 7.126033 2.880546 7.055805 1.106675 4.833768 4.515930 5.798571 3.516730 4.787119 5.956761 7.550396 6.868909 8.010834 3.952495 2.924738 2.463861 7.027783 7.147897 8.067582 1.774497 1.787182 0.000000 4.949594 6.137507 3.959311 5.218084 3.459526 5.597309 3.441382 5.752044 2.182453 6.402216 2.176279 6.546674 5.474633 4.846466 4.721219 5.654839 1.095376 6.844674 2.509780 6.952393 2.524618 7.174565 5.964610 5.954265 5.969705 5.050721 5.674219 3.895574 5.441020 4.711432 5.370355 6.314167 6.284196 4.747004 0.000000 5.826963 4.960702 7.854260 3.959636 8.717840 3.457106 6.675347 3.442060 8.548701 2.182809 6.473560 2.175023 8.435020 5.475693 10.048594 4.722096 7.504346 1.095250 9.407953 2.510071 5.732265 2.521526 8.107336 8.344314 9.527383 5.979462 5.952649 5.956779 10.015962 10.637932 10.718656 5.396482 4.716866 5.417321 7.661902 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5402249 0.2358826 0.1983966</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= 227 227 227 227 228 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 57046 LenC2= 10422 LenP2D= 32419.</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= 232 RedAO= T EigKep= 6.45D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36.</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">-1415.17413363768</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.19165618077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017522543087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51346659595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321810415185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.55640015670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042933560749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.57702957230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020629415596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58337767488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006348102577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58360120728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223532400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58363245843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031251153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58363629672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003838292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58356507471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000071222010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58356537038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58356542126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58356570746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58356573174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58356573193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58356573200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.58356573201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1415.58356573</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.411553411173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.391472181142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.033724185376e+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=371777336.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182878 IEndB=      182878 NGot=   402653184 MDV=    37200401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200401 LenY=    37146136</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.22980620e-01 -1.09647068e+00 -5.55512274e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031830718 0.033428512 0.057752417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022873582 0.002989290 -0.071564617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010895377 0.018544146 -0.007625987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012338488 -0.010733652 -0.014291840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010458710 -0.014320322 -0.001476739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015308122 -0.007941117 0.006426712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618629 -0.010382823 0.005406080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011431440 -0.000130022 0.011395524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002637147 -0.009092682 0.004649723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006580003 0.002605662 0.007126228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010466818 -0.006767255 0.010156676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005280701 0.011326928 0.006961922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005033838 0.010561698 0.000302517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009065403 -0.003462474 -0.005603669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006240313 -0.006133409 -0.004193344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007218417 -0.006875423 0.000595910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003881820 -0.008885014 0.005741324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003622909 0.005908443 0.007455403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004884782 -0.004252241 -0.001110729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004645530 -0.004589961 0.001196774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005022010 0.003700360 0.001424787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004474292 0.004675309 -0.000408169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007156159 0.005219481 0.000074601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003219733 0.004340999 -0.006639843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005046394 -0.005471711 -0.002467583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006975255 0.005006914 -0.002106156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511872 0.002168662 -0.007226635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006039870 -0.004259550 0.001247495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003115819 0.004615266 -0.005681052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001255365 -0.005025609 0.001651327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006554523 0.005709072 -0.001239013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631869 -0.004312231 -0.006758034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004044432 -0.000286779 0.003533625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004488435 -0.006863829 -0.002765958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002705956 -0.004752574 0.003679258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003048176 0.003737936 0.004381065</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071564617</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011998406</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">-1415.61850013146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61851132713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011195678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61851124640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61851137022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61851137664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61851137775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61851137780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61851137783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1415.61851138</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.410009974393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.347731230212e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.012859616056e+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=371777336.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182878 IEndB=      182878 NGot=   402653184 MDV=    37200401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200401 LenY=    37146136</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=  27028 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="232">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-88.092805 -88.092671 -9.934723 -9.933956 -9.923316 -9.922917 -9.920330 -9.918331 -9.910240 -9.910125 -9.909430 -9.908468 -9.908402 -9.907358 -9.896853 -9.895604 -9.887322 -9.885695 -7.691995 -7.691882 -5.716156 -5.716058 -5.711401 -5.711245 -5.700063 -5.699980 -0.790898 -0.787749 -0.725265 -0.711485 -0.707968 -0.704087 -0.662977 -0.642833 -0.624912 -0.612888 -0.609307 -0.595905 -0.525578 -0.522171 -0.520957 -0.508101 -0.447160 -0.442489 -0.429983 -0.427799 -0.395591 -0.389685 -0.386990 -0.385827 -0.368012 -0.363649 -0.362033 -0.356855 -0.353722 -0.352399 -0.346445 -0.345184 -0.339947 -0.333787 -0.327539 -0.316361 -0.301921 -0.300853 -0.299205 -0.289328 -0.285085 -0.235411 -0.218441 -0.216182 -0.215399 -0.207397 -0.193411 -0.110838 -0.040235 -0.037404 -0.036370 -0.024507 0.026889 0.031897 0.081181 0.083615 0.090215 0.094385 0.105995 0.108509 0.115556 0.119824 0.130198 0.133789 0.137353 0.142076 0.144795 0.146245 0.147695 0.154739 0.165320 0.167540 0.169809 0.173062 0.190957 0.193046 0.199157 0.203232 0.214277 0.216502 0.228580 0.235632 0.237096 0.244138 0.251075 0.264286 0.274920 0.282137 0.285283 0.290567 0.297500 0.304140 0.319181 0.330410 0.332285 0.337147 0.343967 0.345804 0.356280 0.360154 0.363881 0.366111 0.374463 0.376978 0.381854 0.388047 0.394472 0.400946 0.405685 0.409044 0.415585 0.420299 0.424049 0.428165 0.435070 0.436886 0.440724 0.457279 0.475790 0.486043 0.495416 0.496915 0.505983 0.523106 0.535414 0.540583 0.546906 0.557359 0.580075 0.585045 0.615228 0.619811 0.630892 0.636356 0.642240 0.657338 0.664936 0.692960 0.704299 0.718415 0.738596 0.750977 0.763364 0.775664 0.806838 0.815806 0.862450 0.883723 0.894239 0.913297 0.932367 0.935489 0.947850 0.957134 0.970816 1.011033 1.013742 1.022132 1.035211 1.041908 1.082091 1.089943 1.120908 1.132792 1.147919 1.160000 1.169760 1.175683 1.186503 1.195794 1.205715 1.219466 1.242101 1.255483 1.261950 1.282361 1.364385 1.395258 1.450110 1.463248 5.145525 5.152343 5.153957 5.188122 5.215780 5.224480 7.428540 7.489211 22.293725 22.299289 22.544687 22.549032 22.581244 22.583715 22.618459 22.620015 22.643628 22.661525 22.671534 22.674065 22.694947 22.697817 22.795530 22.801816 191.670628 191.729212</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">121.096250 121.096272 15.955326 15.955477 15.955392 15.955423 15.955673 15.955629 15.954986 15.954640 15.955837 15.955020 15.954645 15.955780 15.955884 15.955876 15.955440 15.955288 18.395236 18.395207 17.455180 17.455229 17.461603 17.461599 17.476456 17.476311 1.505246 1.495947 1.784900 1.555825 1.522069 1.601483 1.792101 1.616919 1.649217 1.546626 1.466669 1.910841 1.537479 1.497203 1.509959 1.771063 1.089568 1.130888 1.213741 1.217408 1.400896 0.989607 0.924248 1.419799 1.363571 1.272921 1.274893 1.021225 1.078453 1.289266 1.156209 1.152780 1.206438 1.302824 1.260658 1.005803 1.406430 1.443598 1.435843 1.690450 1.525757 1.238115 1.269809 1.283215 1.315732 1.890284 1.915352 2.205628 1.407572 1.449529 1.456058 1.714938 2.192985 2.152907 1.099209 1.081255 1.636655 1.686799 1.133562 1.164039 1.149554 1.034371 1.095869 1.159607 1.027523 1.068476 1.076095 1.038103 1.117013 1.047780 1.156821 1.222565 1.241211 1.130356 1.286915 1.012770 1.169665 1.034767 1.137712 0.971779 1.191737 1.152518 1.180560 1.232911 1.297916 1.319573 1.595519 1.499191 1.563541 1.375858 1.411584 1.476835 1.728076 1.890741 1.764828 1.868516 1.383678 1.814428 1.452120 1.466237 1.481175 1.428476 1.547968 2.254096 2.390324 1.899446 2.161737 1.818164 1.826942 2.107026 2.029275 2.056851 2.271574 2.081440 1.851086 1.946090 1.866643 2.280835 1.844615 2.055730 1.839769 2.153781 2.150870 2.176434 1.865431 2.139709 2.257102 1.921586 2.122406 2.027576 3.066276 3.281142 2.201003 2.276331 2.577460 2.596357 2.896825 2.564209 2.451905 2.325741 2.450191 2.471971 2.424875 2.491840 2.601132 2.522667 3.102492 2.614117 3.038650 3.172636 3.054961 3.023917 2.938159 2.959917 3.046981 2.962485 2.744868 3.021767 2.953569 2.620466 2.707130 2.763655 2.762321 2.808903 2.692628 2.642082 2.693239 2.723803 2.955074 2.861192 3.057609 2.635637 2.649533 2.635471 2.697145 2.960429 2.659614 2.724296 2.912248 2.946086 13.857867 13.877809 13.868405 13.838979 13.885070 13.836382 29.735215 29.738103 57.411030 57.409733 57.408950 57.409682 57.410786 57.408658 57.394360 57.395389 57.399851 57.403604 57.390401 57.389718 57.394511 57.390960 57.384041 57.384627 495.220972 495.285090</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.410009974393D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7976.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-18T18:07:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.073957 0.049850 0.320860 0.323599 0.358205 0.347748 -0.380751 -0.358088 -0.449121 -0.452336 -0.205955 -0.184003 -0.839214 -0.849596 -0.841925 -0.846703 -0.230761 -0.233979 0.242683 0.241557 0.268434 0.255681 0.255646 0.254281 0.245415 0.260539 0.246042 0.250186 0.236134 0.232358 0.237157 0.235224 0.232900 0.234213 0.236113 0.233650</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.92292 -9.92033 -9.91833 -9.91024 -9.91012 -9.90943 -9.90847 -9.90840 -9.90736 -9.89685 -9.89560 -9.88732 -9.88570 -7.69200 -7.69188 -5.71616 -5.71606 -5.71140 -5.71125 -5.70006 -5.69998 -0.79090 -0.78775 -0.72527 -0.71149 -0.70797 -0.70409 -0.66298 -0.64283 -0.62491 -0.61289 -0.60931 -0.59590 -0.52558 -0.52217 -0.52096 -0.50810 -0.44716 -0.44249 -0.42998 -0.42780 -0.39559 -0.38968 -0.38699 -0.38583 -0.36801 -0.36365 -0.36203 -0.35685 -0.35372 -0.35240 -0.34644 -0.34518 -0.33995 -0.33379 -0.32754 -0.31636 -0.30192 -0.30085 -0.29920 -0.28933 -0.28508 -0.23541 -0.21844 -0.21618 -0.21540 -0.20740 -0.19341</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.11084 -0.04024 -0.03740 -0.03637 -0.02451 0.02689 0.03190 0.08118 0.08362 0.09021 0.09439 0.10600 0.10851 0.11556 0.11982 0.13020 0.13379 0.13735 0.14208 0.14479 0.14624 0.14769 0.15474 0.16532 0.16754 0.16981 0.17306 0.19096 0.19305 0.19916 0.20323 0.21428 0.21650 0.22858 0.23563 0.23710 0.24414 0.25107 0.26429 0.27492 0.28214 0.28528 0.29057 0.29750 0.30414 0.31918 0.33041 0.33228 0.33715 0.34397 0.34580 0.35628 0.36015 0.36388 0.36611 0.37446 0.37698 0.38185 0.38805 0.39447 0.40095 0.40569 0.40904 0.41558 0.42030 0.42405 0.42816 0.43507 0.43689 0.44072 0.45728 0.47579 0.48604 0.49542 0.49692 0.50598 0.52311 0.53541 0.54058 0.54691 0.55736 0.58008 0.58505 0.61523 0.61981 0.63089 0.63636 0.64224 0.65734 0.66494 0.69296 0.70430 0.71842 0.73860 0.75098 0.76336 0.77566 0.80684 0.81581 0.86245 0.88372 0.89424 0.91330 0.93237 0.93549 0.94785 0.95713 0.97082 1.01103 1.01374 1.02213 1.03521 1.04191 1.08209 1.08994 1.12091 1.13279 1.14792 1.16000 1.16976 1.17568 1.18650 1.19579 1.20571 1.21947 1.24210 1.25548 1.26195 1.28236 1.36438 1.39526 1.45011 1.46325 5.14553 5.15234 5.15396 5.18812 5.21578 5.22448 7.42854 7.48921 22.29373 22.29929 22.54469 22.54903 22.58124 22.58371 22.61846 22.62001 22.64363 22.66153 22.67153 22.67406 22.69495 22.69782 22.79553 22.80182 191.67063 191.72921</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="232">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="232">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.32737348e-02 -1.41258407e+00 -2.81258254e-01</array>
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6626</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4704 7.8810 0.0242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7633 -4.1315 -4.6318 0.4704 7.8810 0.0242</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1415.6185114</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.588E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.113E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.5153058,-3.0716394,-3.4436664,0.3496951,5.859303,0.018028</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0432737 -1.4125841 -0.2812583</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                  <atom elementType="S"
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                        x3="-0.85154579"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012214 -0.000022013 0.000003227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009712 0.000032609 0.000001574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014153 0.000002104 0.000013330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008202 0.000021026 -0.000016823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004940 -0.000004348 -0.000000322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004055 0.000002729 0.000004760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000029250 0.000014388 -0.000014880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000052258 -0.000038699 0.000011014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007479 -0.000003544 -0.000015343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001805 -0.000009305 0.000006006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004234 -0.000001326 0.000009526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000025910 0.000009599 -0.000004038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018559 -0.000009821 -0.000000072</array>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007435 0.000002925 -0.000009414</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.3011999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s3;s4;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000091969</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jun-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18S2)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.85155"
                        y3="2.25164"
                        z3="1.10702"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.5744"
                        y3="2.35913"
                        z3="-0.74615"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.73026"
                        y3="0.46394"
                        z3="-0.10954"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.95823"
                        y3="-0.14167"
                        z3="-0.66046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.3546"
                        y3="-0.81922"
                        z3="-0.20593"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.08107"
                        y3="-0.94322"
                        z3="-0.27453"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.69973"
                        y3="0.64112"
                        z3="0.86305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.93494"
                        y3="1.22607"
                        z3="-0.24966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.95221"
                        y3="-1.86385"
                        z3="0.66416"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.12305"
                        y3="-0.37218"
                        z3="0.49488"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.30444"
                        y3="-0.41523"
                        z3="1.72358"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98872"
                        y3="1.78318"
                        z3="0.52055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.14314"
                        y3="1.58348"
                        z3="-1.04364"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.85009"
                        y3="-0.76698"
                        z3="-1.48532"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.44845"
                        y3="-1.07461"
                        z3="-1.2295"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.15829"
                        y3="-2.40315"
                        z3="-0.68629"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.94005"
                        y3="-1.66922"
                        z3="1.63041"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.08522"
                        y3="0.98376"
                        z3="0.89327"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.44142"
                        y3="-2.84196"
                        z3="0.58071"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.97562"
                        y3="-0.9987"
                        z3="0.78368"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.50268"
                        y3="-0.24043"
                        z3="2.44753"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.93268"
                        y3="2.83536"
                        z3="0.81557"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.83498"
                        y3="2.56342"
                        z3="-0.64505"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.66283"
                        y3="1.46865"
                        z3="-2.03566"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.23484"
                        y3="1.59262"
                        z3="-1.20844"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.08689"
                        y3="-0.02252"
                        z3="-1.75744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2509"
                        y3="-1.21576"
                        z3="-2.41429"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.34795"
                        y3="-1.57898"
                        z3="-0.92485"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.11814"
                        y3="-0.82026"
                        z3="-2.25393"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.75515"
                        y3="-2.13435"
                        z3="-1.22439"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.34892"
                        y3="-0.46398"
                        z3="-1.02407"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.17015"
                        y3="-2.51537"
                        z3="-1.78759"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.06951"
                        y3="-2.88064"
                        z3="-0.28796"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.28517"
                        y3="-2.97617"
                        z3="-0.32017"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.6449"
                        y3="-2.48684"
                        z3="2.29692"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.90189"
                        y3="1.4101"
                        z3="1.48561"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 16 H 18 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.3011999999999</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/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s3;s4;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9576.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=000091969-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">000091969</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000112 0.000036 0.089012 0.028650</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">-2.378265e-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">1509.2431338386</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-0.851546"
                                 y3="2.251644"
                                 z3="1.107021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.574397"
                                 y3="2.359131"
                                 z3="-0.746152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.730263"
                                 y3="0.463939"
                                 z3="-0.109536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.958228"
                                 y3="-0.141674"
                                 z3="-0.660456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.354601"
                                 y3="-0.819218"
                                 z3="-0.205929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.081065"
                                 y3="-0.943216"
                                 z3="-0.274531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.699731"
                                 y3="0.641119"
                                 z3="0.863051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.934944"
                                 y3="1.226066"
                                 z3="-0.249663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.952206"
                                 y3="-1.863847"
                                 z3="0.664158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.123055"
                                 y3="-0.372184"
                                 z3="0.494884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.304443"
                                 y3="-0.415231"
                                 z3="1.723576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.988719"
                                 y3="1.783179"
                                 z3="0.520551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.143137"
                                 y3="1.583482"
                                 z3="-1.043642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.850087"
                                 y3="-0.766984"
                                 z3="-1.485323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.448445"
                                 y3="-1.074608"
                                 z3="-1.229496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.158293"
                                 y3="-2.403155"
                                 z3="-0.686291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.940045"
                                 y3="-1.669221"
                                 z3="1.630411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.085222"
                                 y3="0.98376"
                                 z3="0.893269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.441419"
                                 y3="-2.841955"
                                 z3="0.580708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.975624"
                                 y3="-0.998697"
                                 z3="0.783678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.502679"
                                 y3="-0.240428"
                                 z3="2.447529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.932677"
                                 y3="2.83536"
                                 z3="0.815568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.834978"
                                 y3="2.563419"
                                 z3="-0.645048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.662825"
                                 y3="1.468645"
                                 z3="-2.035657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.234844"
                                 y3="1.592623"
                                 z3="-1.208438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.086888"
                                 y3="-0.022522"
                                 z3="-1.757438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.250898"
                                 y3="-1.21576"
                                 z3="-2.414286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.347951"
                                 y3="-1.578975"
                                 z3="-0.924851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.118137"
                                 y3="-0.820262"
                                 z3="-2.253934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.755152"
                                 y3="-2.134348"
                                 z3="-1.224391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.348917"
                                 y3="-0.463975"
                                 z3="-1.024066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.17015"
                                 y3="-2.515368"
                                 z3="-1.787585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.069508"
                                 y3="-2.880637"
                                 z3="-0.287957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.285171"
                                 y3="-2.976166"
                                 z3="-0.320166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.644897"
                                 y3="-2.486837"
                                 z3="2.296924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.901886"
                                 y3="1.410102"
                                 z3="1.485607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.3011999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s3;s4;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.340751 0.000000 2.864520 3.862358 0.000000 4.092282 2.859433 4.759436 0.000000 4.173645 5.082398 1.430238 5.375110 0.000000 5.251785 4.172686 5.981542 1.432540 6.437226 0.000000 1.836499 3.273035 1.428046 4.039122 2.452325 5.163354 0.000000 3.264495 1.838865 4.729126 1.428288 5.671365 2.453568 3.845927 0.000000 4.641785 5.679740 2.463016 5.369622 1.417823 6.174873 2.807687 5.853791 0.000000 5.657370 4.646851 6.930541 2.464634 7.523717 1.415564 5.921754 2.810086 7.232775 0.000000 2.774433 4.162533 2.483184 4.050119 2.844177 4.848080 1.418672 4.132936 2.436386 5.565004 0.000000 3.912933 2.786612 5.902894 2.482287 6.894777 2.841463 4.837682 1.419171 6.972518 2.435768 4.971068 0.000000 3.212971 3.809224 1.515386 5.398789 2.553321 6.761392 2.570398 5.152189 3.851897 7.680445 3.877260 6.331369 0.000000 4.327576 3.224124 4.028259 1.516375 4.395336 2.544472 3.741549 2.583799 4.503422 3.845700 3.881077 3.885950 4.654633 0.000000 5.427794 6.103534 2.563901 6.499202 1.519674 7.590965 3.857188 6.855715 2.539204 8.771402 4.363503 8.157268 2.967122 5.313617 0.000000 6.400151 5.418438 6.574798 2.560297 6.719925 1.518859 5.938726 3.854669 6.281143 2.539839 5.447505 4.360116 7.465185 2.939953 7.740967 0.000000 4.102676 5.310187 2.863954 4.772631 2.468931 5.419173 2.446275 5.189692 1.412797 6.303404 1.408957 6.119115 4.379277 4.278629 3.850286 5.647904 0.000000 5.101460 4.111598 6.908449 2.864396 7.733688 2.466845 5.795170 2.447182 7.595179 1.413763 5.629838 1.407234 7.507361 4.380514 9.031416 3.850377 6.624615 0.000000 5.738397 6.703628 3.451248 6.163456 2.172050 6.846856 3.904484 6.792907 1.096808 7.957914 3.429549 7.920995 4.723556 5.195288 2.722950 6.734540 2.175156 8.448912 0.000000 6.680208 5.743360 7.894164 3.453214 8.390720 2.170769 6.874275 3.906802 7.975792 1.096720 6.376761 3.428682 8.713267 4.714034 9.636997 2.726904 6.999503 2.175997 8.618898 0.000000 2.851156 4.256454 3.463646 3.965525 3.938184 4.554859 2.172701 3.920135 3.437453 5.022708 1.094299 4.471922 4.742040 4.192203 5.457604 5.282133 2.185212 4.996318 4.346166 5.775394 0.000000 3.840054 2.868318 6.208731 3.462792 7.343654 3.935476 5.126027 2.172560 7.532418 3.436303 5.417011 1.094194 6.476062 4.754804 8.599482 5.454221 6.685704 2.182389 8.539096 4.344496 4.891364 0.000000 2.664761 3.416986 2.169229 5.503870 3.450372 6.887186 2.694139 4.969607 4.618273 7.637502 4.101862 5.990229 1.101869 5.037594 4.022449 7.783820 4.888135 7.262982 5.575690 8.702611 4.781758 5.955938 0.000000 3.710828 3.596581 2.173459 5.083152 3.010112 6.473864 3.164626 4.938431 4.298633 7.472647 4.418826 6.210723 1.108143 4.200173 3.210369 7.120185 4.879413 7.372236 5.102239 8.507781 5.261760 6.427055 1.778190 0.000000 4.152393 4.891834 2.178366 6.454627 2.756235 7.799050 3.409285 6.254590 4.135089 8.753071 4.606021 7.430046 1.104113 5.612569 2.675853 8.420057 4.895385 8.602987 4.847272 9.773238 5.536716 7.550785 1.794290 1.780704 0.000000 3.775926 2.632990 3.299783 2.172436 3.858206 3.465802 3.240276 2.692149 4.300081 4.635284 3.769281 4.107361 3.677202 1.100338 4.685601 4.030918 4.277569 4.901584 5.085772 5.595527 4.251684 4.783970 4.057315 3.140367 4.646231 0.000000 5.370546 4.002520 4.897234 2.174832 5.122959 2.828841 4.784888 3.334070 5.250040 4.174228 4.928744 4.541687 5.387204 1.106807 5.822900 2.834436 5.171781 4.879672 5.799339 4.914028 5.259615 5.447193 5.840101 4.760947 6.279685 1.791699 0.000000 4.498993 3.948657 3.783337 2.174565 3.847463 2.880454 3.509760 3.292823 3.673845 4.209917 3.331497 4.512973 4.712000 1.107068 4.832454 2.938402 3.431098 4.882660 4.268624 4.967006 3.726691 5.403353 5.231516 4.425681 5.580454 1.784349 1.779229 0.000000 5.603860 5.865307 2.858987 6.318375 2.185706 7.467373 4.207127 6.696592 3.311152 8.699082 4.888917 8.061208 2.862415 5.027609 1.106015 7.609828 4.533536 8.969642 3.546884 9.589339 5.959152 8.514658 3.960342 2.721153 2.632242 4.308727 5.385970 4.721022 0.000000 6.317480 6.987429 3.477668 7.025542 2.174483 7.982940 4.625606 7.549825 2.624958 9.213234 4.853171 8.852083 4.056294 5.775506 1.103243 7.936272 4.036219 9.610374 2.342004 10.000502 5.929035 9.378814 5.108006 4.244708 3.763149 5.309360 6.191308 5.141967 1.786776 0.000000 5.669432 6.567558 2.924848 7.323282 2.184684 8.476796 4.254292 7.517351 3.248687 9.593429 4.889753 8.772213 3.009639 6.223522 1.107215 8.731960 4.485451 9.735250 3.445089 10.495238 5.965565 9.102454 3.953310 3.460264 2.346220 5.502789 6.786417 5.805805 1.776045 1.784050 0.000000 6.875841 5.619898 6.819604 2.893717 6.924661 2.183788 6.380049 4.229570 6.627124 3.272756 6.063069 4.882409 7.563836 2.920771 7.773689 1.107060 6.205865 4.502025 7.030527 3.488756 6.049894 5.955089 7.947391 7.068062 8.487929 3.965059 2.401096 3.096118 7.497332 7.954419 8.795776 0.000000 7.245898 6.315134 7.579902 3.478243 7.705425 2.175040 6.856508 4.628481 7.158551 2.628316 6.245306 4.855200 8.515965 4.033099 8.758068 1.103164 6.423581 4.040929 7.561091 2.347583 5.946300 5.931507 8.799840 8.203354 9.477320 5.117564 3.903544 3.993738 8.668780 8.905531 9.751351 1.786379 0.000000 6.261458 5.619040 6.085496 2.873506 6.039247 2.183670 5.510372 4.217391 5.443920 3.289809 4.860103 4.883969 7.126032 2.880545 7.055805 1.106676 4.833767 4.515930 5.798570 3.516730 4.787119 5.956760 7.550396 6.868910 8.010834 3.952494 2.924737 2.463860 7.027783 7.147897 8.067582 1.774497 1.787183 0.000000 4.949594 6.137506 3.959312 5.218084 3.459525 5.597309 3.441382 5.752044 2.182452 6.402216 2.176279 6.546674 5.474633 4.846466 4.721219 5.654839 1.095376 6.844673 2.509780 6.952393 2.524618 7.174565 5.964610 5.954265 5.969705 5.050721 5.674219 3.895573 5.441020 4.711432 5.370355 6.314167 6.284195 4.747003 0.000000 5.826963 4.960702 7.854260 3.959636 8.717840 3.457106 6.675347 3.442060 8.548701 2.182809 6.473561 2.175024 8.435020 5.475692 10.048595 4.722096 7.504347 1.095250 9.407952 2.510071 5.732265 2.521527 8.107336 8.344314 9.527383 5.979461 5.952649 5.956779 10.015963 10.637932 10.718656 5.396481 4.716866 5.417320 7.661902 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18S2</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="0.674568"
                                 y3="-2.091437"
                                 z3="0.957767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.712788"
                                 y3="-1.991256"
                                 z3="-0.924871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.674885"
                                 y3="-0.332019"
                                 z3="-0.095162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.960006"
                                 y3="0.571133"
                                 z3="-0.690419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.370175"
                                 y3="0.91783"
                                 z3="-0.089767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.045991"
                                 y3="1.4057"
                                 z3="-0.270532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.614479"
                                 y3="-0.51786"
                                 z3="0.843091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.020524"
                                 y3="-0.820798"
                                 z3="-0.375981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.005651"
                                 y3="1.920941"
                                 z3="0.843568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.134676"
                                 y3="0.842184"
                                 z3="0.437306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.257904"
                                 y3="0.497187"
                                 z3="1.767843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.120234"
                                 y3="-1.369846"
                                 z3="0.333406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.047241"
                                 y3="-1.405928"
                                 z3="-1.097393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.801074"
                                 y3="1.188834"
                                 z3="-1.448521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.499195"
                                 y3="1.181544"
                                 z3="-1.072202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.034281"
                                 y3="2.892548"
                                 z3="-0.580497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.962778"
                                 y3="1.717132"
                                 z3="1.774628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.179747"
                                 y3="-0.537956"
                                 z3="0.740467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.549151"
                                 y3="2.873603"
                                 z3="0.837984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.958192"
                                 y3="1.493995"
                                 z3="0.753151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.431627"
                                 y3="0.318044"
                                 z3="2.462583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.128251"
                                 y3="-2.441322"
                                 z3="0.555071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.677245"
                                 y3="-2.392222"
                                 z3="-0.774216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.596477"
                                 y3="-1.196418"
                                 z3="-2.087796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.140282"
                                 y3="-1.464696"
                                 z3="-1.241866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.073571"
                                 y3="0.423385"
                                 z3="-1.757665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.155723"
                                 y3="1.722184"
                                 z3="-2.351174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.268296"
                                 y3="1.930987"
                                 z3="-0.823257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.178809"
                                 y3="1.017173"
                                 z3="-2.117957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.862946"
                                 y3="2.21962"
                                 z3="-0.987183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.360206"
                                 y3="0.508855"
                                 z3="-0.89311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.015074"
                                 y3="3.080788"
                                 z3="-1.671266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.926935"
                                 y3="3.391652"
                                 z3="-0.166932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.139773"
                                 y3="3.389309"
                                 z3="-0.158817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.697564"
                                 y3="2.502144"
                                 z3="2.491054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.031612"
                                 y3="-0.957755"
                                 z3="1.286056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.3011999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s3;s4;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5402249 0.2358826 0.1983966</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= 57046 LenC2= 10422 LenP2D= 32419.</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= 232 RedAO= T EigKep= 6.45D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36.</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">-1415.24751916592</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.07748943513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.170029730788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.44227374803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364784312905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.59934436332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157070615286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.60091256801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001568204688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61757128481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016658716799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61802245618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000451171377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61809697807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074521885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61811618292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019204846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61811685998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000677059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61847290562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356045641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61847356473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000659117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61847328996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000274775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61847365404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61847365870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61847365943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61847365946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.61847365952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1415.61847366</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.410010131062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.347731443876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.012859705316e+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=371777720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183262 IEndB=      183262 NGot=   402653184 MDV=    37200017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200017 LenY=    37145752</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=  27028 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652588 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=371605127.</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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 6.83D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.36D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 9.27D-01 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.97D-04 1.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.28D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 5.43D-12 1.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.58D-15 3.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 with 111 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 217.27 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">278.570 9.562 214.898 -18.700 4.723 158.331</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">495.611 23.318 453.954 -29.581 19.294 334.535</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">PT2762.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-18T18:19:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-88.09280 -88.09266 -9.93471 -9.93396 -9.92331 -9.92293 -9.92033 -9.91834 -9.91025 -9.91012 -9.90943 -9.90848 -9.90841 -9.90736 -9.89685 -9.89561 -9.88732 -9.88570 -7.69199 -7.69187 -5.71615 -5.71605 -5.71139 -5.71123 -5.70005 -5.69997 -0.79090 -0.78775 -0.72526 -0.71149 -0.70797 -0.70409 -0.66297 -0.64283 -0.62491 -0.61289 -0.60931 -0.59590 -0.52558 -0.52217 -0.52096 -0.50810 -0.44716 -0.44249 -0.42998 -0.42780 -0.39559 -0.38969 -0.38699 -0.38583 -0.36801 -0.36365 -0.36204 -0.35685 -0.35373 -0.35240 -0.34645 -0.34519 -0.33995 -0.33379 -0.32753 -0.31636 -0.30192 -0.30085 -0.29921 -0.28933 -0.28508 -0.23541 -0.21844 -0.21618 -0.21540 -0.20740 -0.19340</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.11084 -0.04024 -0.03741 -0.03638 -0.02451 0.02689 0.03190 0.08118 0.08361 0.09022 0.09438 0.10600 0.10851 0.11556 0.11983 0.13019 0.13379 0.13735 0.14207 0.14478 0.14625 0.14769 0.15474 0.16532 0.16754 0.16981 0.17306 0.19096 0.19306 0.19915 0.20322 0.21427 0.21650 0.22856 0.23563 0.23709 0.24414 0.25107 0.26428 0.27491 0.28214 0.28528 0.29055 0.29749 0.30414 0.31917 0.33041 0.33229 0.33714 0.34396 0.34578 0.35627 0.36014 0.36386 0.36610 0.37447 0.37698 0.38186 0.38804 0.39448 0.40095 0.40566 0.40904 0.41557 0.42030 0.42404 0.42817 0.43504 0.43687 0.44071 0.45727 0.47578 0.48607 0.49544 0.49692 0.50597 0.52309 0.53545 0.54059 0.54690 0.55737 0.58002 0.58503 0.61522 0.61981 0.63091 0.63635 0.64225 0.65735 0.66494 0.69297 0.70436 0.71843 0.73861 0.75099 0.76342 0.77566 0.80687 0.81583 0.86246 0.88370 0.89425 0.91330 0.93236 0.93549 0.94784 0.95714 0.97082 1.01103 1.01374 1.02212 1.03520 1.04191 1.08209 1.08993 1.12091 1.13278 1.14792 1.15999 1.16975 1.17567 1.18651 1.19579 1.20571 1.21947 1.24210 1.25548 1.26196 1.28235 1.36440 1.39524 1.45009 1.46325 5.14552 5.15237 5.15397 5.18813 5.21578 5.22449 7.42855 7.48922 22.29372 22.29929 22.54469 22.54903 22.58124 22.58371 22.61846 22.62002 22.64363 22.66153 22.67154 22.67406 22.69495 22.69781 22.79553 22.80181 191.67064 191.72922</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.037581 0.024545 0.358905 0.340850 0.358366 0.368963 -0.408131 -0.396018 -0.425896 -0.425600 -0.209784 -0.199587 -0.814092 -0.795330 -0.819761 -0.806689 -0.234671 -0.227474 0.233509 0.233819 0.263122 0.259826 0.258603 0.243499 0.224290 0.253598 0.220555 0.239578 0.231659 0.228220 0.234298 0.228601 0.228174 0.228579 0.232518 0.231373</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.037581 0.024545 0.358905 0.340850 0.358366 0.368963 -0.408131 -0.396018 -0.192387 -0.191780 0.053338 0.060239 -0.087699 -0.081598 -0.125584 -0.121335 -0.002153 0.003899</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.26287116e-01 1.42408066e+00 -1.80942883e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78569549e+02 9.56178768e+00 2.14897855e+02 -1.87003325e+01 4.72262584e+00 1.58330758e+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">-48.4353 -12.4027 -4.8965 -2.2234 -0.0022 -0.0006 0.0026 12.9148 29.8541</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">-48.1523 10.2903 28.8010 33.2824 62.8678 73.7123 106.0461 116.2561 144.0735 157.7171 162.9107 212.5884 229.1558 245.6735 254.3907 258.3101 279.7935 326.5074 330.3344 361.4728 377.7146 381.5537 447.1206 449.4993 502.3891 504.9049 507.2086 510.7217 534.4039 536.9169 602.5573 603.1159 716.9642 719.0039 785.9214 787.9766 788.9814 790.9135 822.3728 824.1446 914.4962 917.0432 979.2427 980.0124 987.6273 989.0790 999.2757 1001.4200 1024.7146 1026.7338 1052.7491 1053.5006 1080.2772 1081.1824 1138.1925 1139.5556 1180.5156 1181.1949 1207.0399 1208.4782 1255.8620 1256.2510 1359.2481 1360.2032 1389.5997 1391.9673 1402.4321 1403.4509 1410.6096 1412.6257 1440.4722 1441.6765 1458.6221 1460.8527 1465.0384 1466.9436 1475.7633 1476.4391 1479.7646 1481.6554 1569.2694 1570.4035 1591.2932 1594.0910 2970.9558 2972.3993 2973.4236 2974.2664 3042.9917 3047.2634 3047.7933 3055.4646 3084.3026 3084.3326 3097.3393 3105.8281 3120.9736 3122.1213 3143.4599 3144.7222 3165.7521 3166.8967</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">1.1761 4.8088 3.5456 3.7871 4.2938 4.0505 1.6642 1.5336 3.8285 1.0864 1.0953 3.2587 3.2792 4.7024 5.6042 3.2830 4.2058 2.7102 2.5112 10.0190 8.5841 10.4366 3.1196 3.2241 3.8324 3.8476 3.6301 3.5727 4.0338 4.0553 5.4990 5.4967 2.5337 2.6017 3.2636 2.5540 1.7979 1.6621 3.8944 3.9013 1.3375 1.3288 1.3467 1.3404 1.4335 1.4508 1.8512 1.8414 1.4418 1.4356 1.6476 1.6398 2.0523 2.0362 2.0528 2.0426 1.6486 1.6855 2.0516 2.0436 1.8728 1.8799 6.7851 7.0345 1.2363 1.2322 1.2286 1.2222 2.0671 2.0760 2.4866 2.9015 1.1436 1.0604 1.1870 1.1522 1.0943 1.0836 1.0609 1.0711 6.1179 6.1951 6.0326 6.0051 1.0374 1.0380 1.0394 1.0406 1.0968 1.0968 1.0963 1.0929 1.0986 1.0987 1.0987 1.0964 1.0875 1.0877 1.0917 1.0914 1.0984 1.0987</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0016 0.0003 0.0017 0.0025 0.0100 0.0130 0.0110 0.0122 0.0468 0.0159 0.0171 0.0868 0.1015 0.1672 0.2137 0.1291 0.1940 0.1702 0.1614 0.7713 0.7216 0.8952 0.3675 0.3838 0.5699 0.5779 0.5502 0.5491 0.6787 0.6888 1.1763 1.1780 0.7674 0.7924 1.1877 0.9343 0.6594 0.6126 1.5518 1.5612 0.6590 0.6584 0.7609 0.7585 0.8238 0.8362 1.0891 1.0880 0.8920 0.8917 1.0758 1.0723 1.4111 1.4024 1.5668 1.5628 1.3536 1.3856 1.7611 1.7584 1.7403 1.7480 7.3859 7.6682 1.4065 1.4067 1.4237 1.4184 2.4234 2.4408 3.0399 3.5531 1.4336 1.3333 1.5010 1.4609 1.4042 1.3917 1.3687 1.3854 8.8767 9.0016 9.0003 8.9908 5.3949 5.4032 5.4146 5.4237 5.9841 6.0009 6.0003 6.0114 6.1577 6.1582 6.2103 6.2314 6.2409 6.2467 6.3555 6.3590 6.4861 6.4923</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.6098 0.1532 0.1189 0.2130 0.4298 0.2947 0.0726 0.2385 0.7589 1.0866 1.8533 0.5844 0.9039 1.3836 2.6760 2.3656 11.8731 0.6332 0.5652 0.4399 3.9776 2.3606 1.1026 2.7268 2.8240 1.6484 3.0212 1.2717 2.7146 2.2332 0.4373 1.8321 14.6113 13.9816 2.7283 25.9144 11.7697 47.1169 0.5494 0.7151 0.1380 0.7290 0.0339 0.0556 7.4595 8.2276 4.7354 5.3023 10.6650 9.0942 1.6437 0.4755 11.5485 5.7607 3.7448 3.4419 0.3758 1.1981 15.3410 7.4586 1.0080 0.5165 0.8598 0.4341 3.5764 9.1173 29.6547 25.9747 4.4575 2.7690 10.0793 13.0141 19.3833 4.7058 13.0255 16.7451 17.7708 18.8531 17.4351 24.2938 1.4683 0.5951 3.6147 3.3702 40.7263 47.2269 10.3695 8.7688 35.0713 0.5692 28.3780 16.9220 22.2672 22.4541 3.9385 5.7536 10.7777 11.3464 17.2668 18.6761 14.3198 20.8418</array>
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                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.3011999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,9,10,11,12,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36SSC3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s3;s4;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
