<?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">000207096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.4680"
                        y3="-1.4289"
                        z3="-0.8585"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.65661"
                        y3="1.46627"
                        z3="-0.25352"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.86636"
                        y3="-0.44315"
                        z3="-0.46863"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.26284"
                        y3="0.10989"
                        z3="0.24739"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.60861"
                        y3="-0.06947"
                        z3="0.48139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.51529"
                        y3="-1.05058"
                        z3="-0.34099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.41405"
                        y3="1.34679"
                        z3="0.20701"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.76218"
                        y3="-1.2967"
                        z3="0.48818"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.87059"
                        y3="1.1106"
                        z3="1.02526"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5654"
                        y3="0.32297"
                        z3="-0.45697"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.60958"
                        y3="-0.59915"
                        z3="0.20118"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.78818"
                        y3="0.05676"
                        z3="-0.14831"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.25414"
                        y3="-0.90738"
                        z3="-1.41277"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.16578"
                        y3="-1.95128"
                        z3="-0.28421"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.98755"
                        y3="2.17862"
                        z3="0.67299"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.15279"
                        y3="1.66758"
                        z3="-0.82556"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.49204"
                        y3="-1.51871"
                        z3="1.54999"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.29748"
                        y3="-2.1931"
                        z3="0.11009"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.50517"
                        y3="2.02911"
                        z3="1.01647"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.62329"
                        y3="0.89836"
                        z3="2.09164"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5276"
                        y3="0.12767"
                        z3="-1.55067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.88971"
                        y3="1.3802"
                        z3="-0.3507"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.72254"
                        y3="-0.39334"
                        z3="1.27939"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.38155"
                        y3="-1.67083"
                        z3="0.05218"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.25804"
                        y3="0.43005"
                        z3="-0.27358"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.64925"
                        y3="-0.90886"
                        z3="-1.28484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 N 2 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.21769999999992</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/C7H14N2OS2/c10-6-5-8-1-3-9(4-2-8)7(11)12/h10-11H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,12.1/rA:26SS1ONNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s3s10;s1s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;/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-17591.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=000207096.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000207096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 26 12 11 25 6 7 10 8 9 12 8 13 14 9 15 16 17 18 19 20 11 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7815 1.3592 1.6589 1.4326 0.9767 1.5006 1.5007 1.4961 1.4908 1.4943 1.3431 1.5427 1.1124 1.1125 1.5413 1.1126 1.1124 1.1179 1.1104 1.1164 1.1151 1.5407 1.1116 1.1109 1.1035 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">12 11 6 6 7 8 8 9 4 4 4 8 8 13 4 4 4 9 9 15 5 5 5 6 6 17 5 5 5 7 7 19 4 4 4 11 11 21 3 3 3 10 10 23 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">26 25 7 10 10 9 12 12 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 2 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">97.9097 110.8407 110.188 111.056 111.247 111.5926 125.3196 122.0176 108.9745 113.2775 108.3498 110.12 109.1223 106.8987 109.3187 108.2646 113.298 108.7741 109.952 107.1112 109.6555 107.7581 112.9098 110.004 110.1793 106.2351 109.8429 111.476 107.8956 110.0896 110.611 106.8688 107.6809 114.1161 110.1619 109.7654 109.3204 105.7375 109.2476 110.2866 102.9111 112.0334 112.5034 109.483 118.9154 116.339 124.7053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">26 26 25 25 25 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">12 12 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">2 5 10 23 24 8 13 14 8 13 14 9 15 16 9 15 16 11 21 22 11 21 22 6 17 18 6 17 18 7 19 20 7 19 20 1 2 1 2 5 17 18 5 17 18 5 17 18 5 19 20 5 19 20 5 19 20 3 23 24 3 23 24 3 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">2.0555 -175.7439 -70.4486 53.1043 169.8186 60.6818 -62.2679 179.3024 -175.5875 61.4629 -56.9668 -60.233 -178.5813 62.7682 176.1472 57.7989 -60.8516 85.6884 -36.4237 -155.1702 -151.1876 86.7002 -32.0463 58.0698 -61.6536 -178.6577 -110.2372 130.0393 13.0352 -57.5286 -179.8311 63.1215 111.2248 -11.0777 -128.125 -7.7686 174.5745 -174.9272 7.4159 -58.7987 59.5407 176.3347 66.0221 -175.6385 -58.8446 -176.9343 -58.5949 58.199 57.7207 -179.1576 -61.2748 175.7505 -61.1277 56.7551 -67.2486 55.8732 173.756 -178.7453 58.7418 -65.1152 -53.9784 -176.4913 59.6517 61.5776 -60.9353 175.2076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 28258 LenC2= 5322 LenP2D= 17448.</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= 164 RedAO= T EigKep= 2.76D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 10 out of a maximum of 149</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="72">0.00104 0.00238 0.00461 0.00497 0.00678 0.00742 0.01040 0.01116 0.01691 0.02274 0.02599 0.04028 0.04319 0.04504 0.04674 0.04957 0.05339 0.05418 0.05474 0.05599 0.05896 0.06036 0.06145 0.07778 0.08484 0.08748 0.08857 0.08944 0.09021 0.09310 0.09811 0.11717 0.12524 0.12729 0.13942 0.14920 0.15424 0.16083 0.16720 0.18120 0.18895 0.21836 0.22574 0.23828 0.24463 0.25243 0.25551 0.27098 0.28457 0.28695 0.30412 0.30868 0.31803 0.31981 0.32050 0.32310 0.32343 0.32350 0.32370 0.32424 0.32486 0.32592 0.32688 0.32888 0.33103 0.33285 0.33785 0.37901 0.43020 0.51363 0.52032 0.57021</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.49202274D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090911 0.00000054</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000356 0.00000353</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.52632 2.60773 3.22951 2.77839 1.87176 2.80321 2.80605 2.80294 2.80452 2.80778 2.58725 2.91426 2.11502 2.08683 2.90942 2.08863 2.11346 2.09237 2.07993 2.08164 2.09255 2.91802 2.11066 2.09475 2.09599 2.08308 1.61295 1.90516 1.92449 1.97495 1.97847 1.95800 2.20011 2.12506 1.92642 1.94895 1.91182 1.90180 1.89290 1.88057 1.92865 1.89997 1.95620 1.89353 1.89952 1.88449 1.92323 1.89184 1.92946 1.90794 1.91660 1.89424 1.92198 1.88743 1.88909 1.94203 1.91330 1.90907 1.95536 1.96652 1.88092 1.89858 1.89375 1.86521 1.94579 1.95470 1.81528 1.91107 1.94267 1.89232 2.09954 1.98446 2.19919 -0.00094 -3.14144 -1.14929 0.99888 3.03873 1.02670 -1.09163 3.10975 -3.02001 1.14484 -0.93697 -1.02809 -3.10589 1.09385 3.02056 0.94276 -1.14068 1.36653 -0.78123 -2.83466 -2.70852 1.42690 -0.62653 0.97147 -1.11572 3.09330 -2.16389 2.03211 -0.04206 -0.97083 -3.09623 1.12046 2.16483 0.03944 -2.02706 -0.00770 3.13505 3.14068 0.00025 -0.99038 1.08701 -3.11985 1.15572 -3.05008 -0.97375 -3.08486 -1.00747 1.06886 0.98954 3.08216 -1.08702 3.07124 -1.11932 0.99468 -1.16557 0.92706 3.04106 -3.09780 1.01251 -1.07948 -0.91212 -3.08500 1.10621 1.11095 -1.06193 3.12927</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00001 0.00000 0.00005 0.00008 0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00003 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00002 0.00014 0.00026 0.00006 0.00008 0.00004 0.00005 0.00006 0.00002 -0.00001 0.00017 -0.00002 0.00003 -0.00004 0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00012 -0.00016 0.00008 0.00002 0.00001 0.00018 -0.00022 -0.00002 -0.00004 -0.00009 -0.00001 0.00003 0.00003 0.00009 0.00001 -0.00004 -0.00007 0.00002 -0.00001 0.00009 -0.00005 -0.00004 -0.00009 -0.00003 0.00008 0.00013 -0.00008 -0.00004 0.00000 0.00002 -0.00009 0.00020 -0.00012 -0.00009 -0.00001 0.00011 0.00004 0.00009 0.00009 0.00002 0.00003 -0.00007 0.00001 -0.00007 -0.00004 0.00008 -0.00004 -0.00004 0.00007 -0.00059 -0.00061 -0.00067 0.00001 0.00007 0.00002 0.00012 0.00017 0.00012 0.00001 0.00000 -0.00004 -0.00010 -0.00011 -0.00015 -0.00044 -0.00042 -0.00047 -0.00029 -0.00028 -0.00033 0.00001 0.00010 0.00002 0.00051 0.00060 0.00051 0.00006 0.00011 -0.00010 -0.00042 -0.00036 -0.00058 -0.00007 0.00005 0.00047 0.00059 0.00007 -0.00002 0.00016 -0.00005 -0.00014 0.00004 0.00009 0.00000 0.00018 -0.00015 -0.00025 -0.00004 -0.00018 -0.00027 -0.00007 -0.00007 -0.00016 0.00004 0.00044 0.00041 0.00054 0.00032 0.00029 0.00042 0.00050 0.00047 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">-0.00004 -0.00006 0.00004 0.00014 -0.00003 -0.00018 -0.00009 0.00002 0.00002 -0.00002 -0.00013 0.00008 -0.00002 0.00002 0.00012 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00014 -0.00003 -0.00001 -0.00002 0.00004 -0.00008 0.00015 -0.00005 0.00004 0.00015 0.00016 -0.00009 -0.00006 -0.00005 0.00005 -0.00006 0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00010 -0.00005 -0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00006 0.00003 -0.00005 0.00001 0.00000 0.00007 -0.00004 0.00000 -0.00003 0.00013 0.00003 -0.00010 -0.00002 -0.00002 -0.00019 -0.00007 0.00016 0.00002 0.00006 0.00002 -0.00016 0.00019 -0.00003 0.00015 0.00003 -0.00125 -0.00141 -0.00133 0.00026 0.00022 0.00025 0.00045 0.00040 0.00044 -0.00030 -0.00023 -0.00024 -0.00043 -0.00035 -0.00037 -0.00031 -0.00026 -0.00033 -0.00022 -0.00017 -0.00024 -0.00031 -0.00031 -0.00035 -0.00142 -0.00142 -0.00146 0.00034 0.00027 0.00027 0.00140 0.00133 0.00133 0.00126 0.00113 0.00005 -0.00008 0.00007 0.00006 0.00006 0.00012 0.00012 0.00012 0.00014 0.00013 0.00013 -0.00005 -0.00002 -0.00001 -0.00011 -0.00008 -0.00006 -0.00017 -0.00014 -0.00012 -0.00020 0.00001 -0.00007 -0.00012 0.00009 0.00001 -0.00020 0.00000 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00006 0.00008 0.00030 0.00020 0.00006 -0.00013 -0.00004 0.00008 0.00004 -0.00003 0.00003 0.00006 0.00001 -0.00003 0.00016 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00016 -0.00003 -0.00004 0.00000 0.00003 -0.00020 -0.00001 0.00003 0.00006 0.00016 0.00035 -0.00029 -0.00006 -0.00009 -0.00003 -0.00007 0.00006 0.00008 0.00007 0.00002 -0.00005 0.00003 -0.00003 -0.00002 0.00006 -0.00002 -0.00005 -0.00007 -0.00004 0.00002 0.00016 -0.00013 -0.00003 0.00000 0.00010 -0.00013 0.00020 -0.00015 0.00004 0.00002 0.00001 0.00002 0.00007 -0.00010 -0.00005 0.00020 -0.00006 0.00008 -0.00005 -0.00020 0.00027 -0.00007 0.00012 0.00010 -0.00184 -0.00202 -0.00199 0.00027 0.00029 0.00027 0.00056 0.00058 0.00056 -0.00030 -0.00023 -0.00029 -0.00053 -0.00047 -0.00052 -0.00075 -0.00068 -0.00080 -0.00052 -0.00045 -0.00057 -0.00030 -0.00021 -0.00033 -0.00092 -0.00082 -0.00094 0.00040 0.00038 0.00017 0.00098 0.00096 0.00075 0.00119 0.00118 0.00052 0.00051 0.00014 0.00004 0.00022 0.00008 -0.00003 0.00016 0.00023 0.00013 0.00031 -0.00021 -0.00027 -0.00005 -0.00029 -0.00035 -0.00012 -0.00024 -0.00030 -0.00008 0.00024 0.00042 0.00047 0.00020 0.00038 0.00043 0.00030 0.00048 0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.52626 2.60781 3.22980 2.77860 1.87182 2.80307 2.80600 2.80302 2.80455 2.80775 2.58728 2.91432 2.11504 2.08680 2.90957 2.08858 2.11348 2.09235 2.07992 2.08165 2.09251 2.91786 2.11063 2.09471 2.09600 2.08311 1.61274 1.90515 1.92453 1.97501 1.97863 1.95835 2.19982 2.12500 1.92633 1.94892 1.91175 1.90185 1.89298 1.88064 1.92867 1.89992 1.95623 1.89349 1.89950 1.88456 1.92321 1.89179 1.92940 1.90790 1.91662 1.89440 1.92184 1.88740 1.88909 1.94213 1.91318 1.90927 1.95522 1.96657 1.88094 1.89859 1.89377 1.86528 1.94569 1.95465 1.81548 1.91101 1.94275 1.89227 2.09934 1.98472 2.19912 -0.00082 -3.14134 -1.15112 0.99686 3.03674 1.02697 -1.09135 3.11002 -3.01945 1.14541 -0.93640 -1.02839 -3.10612 1.09356 3.02003 0.94229 -1.14121 1.36578 -0.78191 -2.83546 -2.70904 1.42646 -0.62710 0.97117 -1.11592 3.09297 -2.16481 2.03129 -0.04300 -0.97043 -3.09584 1.12063 2.16582 0.04041 -2.02631 -0.00650 3.13623 3.14121 0.00076 -0.99024 1.08704 -3.11963 1.15579 -3.05011 -0.97359 -3.08463 -1.00734 1.06917 0.98933 3.08189 -1.08707 3.07095 -1.11967 0.99456 -1.16581 0.92676 3.04098 -3.09756 1.01293 -1.07900 -0.91192 -3.08461 1.10664 1.11124 -1.06145 3.12980</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">0.000081 0.000016 0.004424 0.000909</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.885745e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 26 12 11 25 6 7 10 8 9 12 8 13 14 9 15 16 17 18 19 20 11 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.866 1.38 1.709 1.4703 0.9905 1.4834 1.4849 1.4833 1.4841 1.4858 1.3691 1.5422 1.1192 1.1043 1.5396 1.1053 1.1184 1.1072 1.1007 1.1016 1.1073 1.5442 1.1169 1.1085 1.1092 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">12 11 6 6 7 8 8 9 4 4 4 8 8 13 4 4 4 9 9 15 5 5 5 6 6 17 5 5 5 7 7 19 4 4 4 11 11 21 3 3 3 10 10 23 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">26 25 7 10 10 9 12 12 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 2 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">92.4151 109.1577 110.2653 113.1563 113.3581 112.1854 126.0569 121.7568 110.3755 111.6668 109.5392 108.9649 108.4554 107.7488 110.5035 108.8602 112.0821 108.491 108.8344 107.9736 110.1928 108.3946 110.5502 109.3169 109.8133 108.5319 110.1211 108.1418 108.237 111.2702 109.6242 109.3816 112.034 112.6735 107.7687 108.7807 108.5039 106.8686 111.4855 111.9962 104.0081 109.4961 111.3068 108.4219 120.2949 113.701 126.0041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">26 26 25 25 25 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">12 12 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">2 5 10 23 24 8 13 14 8 13 14 9 15 16 9 15 16 11 21 22 11 21 22 6 17 18 6 17 18 7 19 20 7 19 20 1 2 1 2 5 17 18 5 17 18 5 17 18 5 19 20 5 19 20 5 19 20 3 23 24 3 23 24 3 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.0537 -179.9915 -65.8495 57.2316 174.1065 58.8258 -62.546 178.1756 -173.034 65.5943 -53.6841 -58.9052 -177.9545 62.6731 173.0652 54.016 -65.3564 78.2963 -44.7613 -162.4141 -155.1868 81.7556 -35.8973 55.6609 -63.9259 177.2333 -123.982 116.4312 -2.4096 -55.6247 -177.4006 64.1977 124.0358 2.2598 -116.1418 -0.441 179.6254 179.9479 0.0143 -56.7448 62.2808 -178.7542 66.2176 -174.7567 -55.7918 -176.7495 -57.7238 61.2412 56.6962 176.595 -62.2818 175.9691 -64.1321 56.9911 -66.7821 53.1166 174.2398 -177.491 58.0125 -61.8494 -52.2607 -176.7572 63.3809 63.6525 -60.844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.468004"
                                 y3="-1.428901"
                                 z3="-0.858499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.656613"
                                 y3="1.466271"
                                 z3="-0.253515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.866362"
                                 y3="-0.443152"
                                 z3="-0.468632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.262836"
                                 y3="0.109891"
                                 z3="0.247392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.608611"
                                 y3="-0.06947"
                                 z3="0.481393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.515285"
                                 y3="-1.050584"
                                 z3="-0.340994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.41405"
                                 y3="1.346794"
                                 z3="0.207009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.76218"
                                 y3="-1.296701"
                                 z3="0.488175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.870587"
                                 y3="1.110597"
                                 z3="1.025256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.565395"
                                 y3="0.322968"
                                 z3="-0.456968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.609578"
                                 y3="-0.599147"
                                 z3="0.201177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.788175"
                                 y3="0.056757"
                                 z3="-0.148314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.254139"
                                 y3="-0.907379"
                                 z3="-1.412765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.165776"
                                 y3="-1.951277"
                                 z3="-0.284209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.987548"
                                 y3="2.178621"
                                 z3="0.67299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.15279"
                                 y3="1.667576"
                                 z3="-0.825564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.492041"
                                 y3="-1.518712"
                                 z3="1.549987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.297477"
                                 y3="-2.193103"
                                 z3="0.110085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.505169"
                                 y3="2.029114"
                                 z3="1.016469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.623286"
                                 y3="0.898356"
                                 z3="2.091638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5276"
                                 y3="0.127666"
                                 z3="-1.550665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.889713"
                                 y3="1.380195"
                                 z3="-0.350698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.722542"
                                 y3="-0.393342"
                                 z3="1.279393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.381548"
                                 y3="-1.670831"
                                 z3="0.052184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.258035"
                                 y3="0.430054"
                                 z3="-0.273583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.649253"
                                 y3="-0.908861"
                                 z3="-1.284843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.21769999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2OS2/c10-6-5-8-1-3-9(4-2-8)7(11)12/h10-11H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,12.1/rA:26SS1ONNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s3s10;s1s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.963714 0.000000 8.401509 8.736892 0.000000 5.096246 5.127539 3.715366 0.000000 2.664715 2.663250 6.554957 2.886544 0.000000 4.034542 4.873084 4.395126 1.500577 2.479887 0.000000 4.889799 4.098372 4.845976 1.500666 2.484401 2.461296 0.000000 3.025308 4.069627 5.772739 2.477331 1.490834 1.542729 2.906998 0.000000 4.091963 3.086049 6.128493 2.481527 1.494331 2.908261 1.541301 2.468864 0.000000 6.295409 6.329449 2.425186 1.496056 4.296144 2.470434 2.473332 3.819604 3.824045 0.000000 7.204413 7.567710 1.432649 2.451952 5.252483 3.173704 3.741406 4.436352 4.865615 1.540704 0.000000 1.781491 1.658910 7.677529 4.070638 1.343069 3.489438 3.470547 2.518258 2.482940 5.369064 6.440776 0.000000 3.799150 4.719328 4.730697 2.192813 2.785635 1.112384 2.780384 2.190445 3.358747 2.787330 3.736146 3.432793 0.000000 4.698362 5.910669 4.000349 2.130829 3.438687 1.112480 3.418137 2.177627 3.903402 2.675999 2.834788 4.436710 1.787301 0.000000 5.933938 4.788955 4.818941 2.129920 3.439573 3.417449 1.112643 3.895326 2.171965 2.685117 3.848850 4.408280 3.796269 4.243118 0.000000 4.764389 3.857372 5.176904 2.193130 2.797856 2.784709 1.112369 3.368979 2.187021 2.786485 4.259297 3.420918 2.643004 3.796749 1.789875 0.000000 3.829520 4.709274 5.826160 2.725563 2.118708 2.193093 3.291765 1.117904 2.707749 4.094822 4.414540 3.261681 3.115832 2.509929 4.077815 4.026348 0.000000 2.496667 4.369067 6.433518 3.446424 2.178185 2.189732 3.933140 1.110420 3.454592 4.644776 5.160250 2.711240 2.525801 2.506305 4.964894 4.228895 1.782371 0.000000 4.396145 2.560930 6.993857 3.454960 2.168193 3.925491 2.191846 3.448503 1.116443 4.653111 5.808020 2.625455 4.197539 4.966812 2.520708 2.504521 3.728021 4.323400 0.000000 4.712945 3.875996 6.204100 2.753248 2.121424 3.318495 2.197496 2.721885 1.115067 4.122396 4.871704 3.226828 4.038737 4.118956 2.499285 3.115134 2.480490 3.733390 1.792295 0.000000 6.232918 6.459021 2.639401 2.198398 4.612631 2.626973 3.007122 4.124117 4.375980 1.111640 2.183548 5.498098 2.501791 2.789351 3.394528 2.921783 4.630641 4.772345 5.144794 4.877337 0.000000 6.969178 6.547613 2.691773 2.148979 4.798836 3.398042 2.537924 4.604976 4.013202 1.110948 2.177284 5.833597 3.647908 3.751678 2.302966 2.792639 4.842781 5.523888 4.648143 4.305617 1.771969 0.000000 7.572775 7.762725 2.089592 2.714484 5.400268 3.652960 3.888984 4.642716 4.839757 2.206137 1.103479 6.680597 4.420607 3.377731 3.803013 4.628321 4.370628 5.459580 5.767702 4.605914 3.115857 2.548771 0.000000 6.914061 7.711716 1.995775 2.774530 5.258352 2.958844 4.235100 4.183365 5.173380 2.213724 1.105759 6.410167 3.536894 2.258640 4.575469 4.726551 4.155869 4.708439 6.204792 5.176755 2.555962 3.116565 1.803967 0.000000 8.941006 8.974692 0.976699 4.041724 6.926062 4.968955 4.953339 6.309116 6.301597 2.701001 2.000515 8.055839 5.303342 4.734705 4.710684 5.282014 6.339280 7.071272 7.068391 6.356376 3.029464 2.552972 2.333978 2.835674 0.000000 1.359250 2.773125 9.561904 6.191801 3.615200 5.251989 5.740265 4.289912 4.867554 7.365726 8.397170 2.384896 4.905061 5.991866 6.718570 5.468874 5.068589 3.850910 4.879856 5.556534 7.256188 7.934004 8.770862 8.176919 10.048368 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6439359 0.2977724 0.2669792</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">0.74100 1.22743 0.97645 1.00924 1.07611 0.84811 1.79469 1.79820 1.80545 0.21085 0.21066 0.21002 0.66328 0.70165 0.78840 0.51905 0.54796 0.82795 0.74101 1.22741 0.97679 1.00991 1.05519 0.87240 1.80149 1.79479 1.80160 0.21136 0.21258 0.21147 0.72718 0.63988 0.72478 0.71917 0.41986 0.81364 1.13229 0.85956 0.94364 0.89022 1.07880 1.11672 1.26720 0.32238 0.33107 0.48709 1.15952 0.83076 0.83850 0.77946 0.90080 0.90063 1.17403 0.08360 0.05550 0.37414 1.15919 0.83113 0.82793 0.63208 0.99662 0.96717 1.11515 0.05878 0.07388 0.27951 1.17434 0.81419 0.73278 0.62483 0.87081 0.85696 0.90004 0.06951 0.12401 0.16870 1.17435 0.81420 0.73371 0.62435 0.86203 0.83461 0.92918 0.08724 0.10701 0.19082 1.17431 0.81417 0.73082 0.66424 0.86236 0.82662 0.94532 0.08000 0.10872 0.20207 1.17432 0.81416 0.73115 0.65177 0.87929 0.84733 0.90318 0.08433 0.13675 0.16219 1.17437 0.81416 0.73778 0.62003 0.80376 0.91969 0.90399 0.05248 0.13558 0.18204 1.17442 0.81420 0.74942 0.58852 0.74079 0.94649 0.90082 0.06260 0.19912 0.16376 1.17445 0.81420 0.77884 0.61272 0.86330 0.92920 0.79237 0.22181 0.15698 0.27280 0.51082 0.27401 0.51228 0.27198 0.51202 0.26846 0.51123 0.27365 0.50599 0.25883 0.50754 0.24709 0.49738 0.24407 0.50786 0.26407 0.51163 0.26992 0.51426 0.28907 0.51650 0.27523 0.51786 0.26681 0.49655 0.16723 0.49659 0.33926</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6512 -0.1460 0.9689</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8265</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.5203 -87.2450 -88.7621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.5514 -5.0277 0.7276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.3445 5.9308 4.4137 -16.5514 -5.0277 0.7276</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-137.9536 6.2044 27.9422 -67.2788 20.2500 15.9258 -42.2993 3.4032 12.9949 10.1034</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4454.9125 -736.4275 -293.8901 -495.7115 -126.7227 -67.5400 -51.9742 83.4756 -56.1345 -886.5512 -779.2268 -175.9142 -11.2981 30.5226 -32.3071</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.574638"
                                 y3="-1.568911"
                                 z3="-0.699842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.852897"
                                 y3="1.460247"
                                 z3="-0.094069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.979391"
                                 y3="-0.489617"
                                 z3="-0.420517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.279508"
                                 y3="0.143543"
                                 z3="0.208285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.600695"
                                 y3="-0.038496"
                                 z3="0.382694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.553914"
                                 y3="-1.013284"
                                 z3="-0.371129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.433105"
                                 y3="1.362279"
                                 z3="0.151707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.760468"
                                 y3="-1.261748"
                                 z3="0.396285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.880477"
                                 y3="1.142905"
                                 z3="0.924194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.629214"
                                 y3="0.337296"
                                 z3="-0.375491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.660564"
                                 y3="-0.65239"
                                 z3="0.208666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.889574"
                                 y3="0.048834"
                                 z3="-0.070775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.318464"
                                 y3="-0.853333"
                                 z3="-1.453552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.180778"
                                 y3="-1.919075"
                                 z3="-0.29325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.980505"
                                 y3="2.199574"
                                 z3="0.621679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.189058"
                                 y3="1.656257"
                                 z3="-0.899401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.527868"
                                 y3="-1.514184"
                                 z3="1.448966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.301745"
                                 y3="-2.107295"
                                 z3="-0.054832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.544528"
                                 y3="2.017748"
                                 z3="0.839876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.656733"
                                 y3="0.95294"
                                 z3="1.991917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.633958"
                                 y3="0.246232"
                                 z3="-1.488674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.956584"
                                 y3="1.368851"
                                 z3="-0.135746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.707862"
                                 y3="-0.530548"
                                 z3="1.310091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.385288"
                                 y3="-1.696122"
                                 z3="-0.014843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.344572"
                                 y3="0.40031"
                                 z3="-0.184403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.791342"
                                 y3="-0.998613"
                                 z3="-1.013938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.21769999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2OS2/c10-6-5-8-1-3-9(4-2-8)7(11)12/h10-11H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,12.1/rA:26SS1ONNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s3s10;s1s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.101643 0.000000 8.626373 9.050848 0.000000 5.226847 5.307231 3.805972 0.000000 2.722225 2.746989 6.644259 2.891215 0.000000 4.178722 5.061136 4.456626 1.483394 2.482096 0.000000 5.037759 4.294161 4.942233 1.484896 2.480296 2.435416 0.000000 3.035687 4.148833 5.848874 2.484288 1.484086 1.542160 2.893087 0.000000 4.153306 3.157981 6.229882 2.485313 1.485815 2.895598 1.539597 2.464842 0.000000 6.498200 6.584677 2.491816 1.483254 4.313721 2.476076 2.480206 3.826555 3.828330 0.000000 7.349391 7.810696 1.470262 2.510566 5.299811 3.180831 3.805079 4.466771 4.935192 1.544151 0.000000 1.866049 1.708982 7.895117 4.179484 1.369113 3.616064 3.579781 2.543396 2.494680 5.534716 6.593491 0.000000 4.029438 4.959949 4.787870 2.163116 2.778296 1.119223 2.738418 2.180090 3.328078 2.814139 3.738045 3.607975 0.000000 4.785594 6.066084 4.060666 2.125013 3.424918 1.104301 3.394743 2.162400 3.886729 2.682525 2.829444 4.526580 1.796021 0.000000 6.057824 4.941728 4.930417 2.118386 3.424714 3.389706 1.105253 3.881049 2.161323 2.679677 3.935352 4.481372 3.750350 4.223799 0.000000 4.960538 4.126061 5.270806 2.168952 2.778339 2.745658 1.118396 3.330939 2.175530 2.822853 4.313817 3.570491 2.573300 3.759511 1.798685 0.000000 3.728697 4.720595 5.905472 2.748445 2.113184 2.175752 3.298543 1.107233 2.731271 4.089472 4.452414 3.214078 3.094771 2.473605 4.092871 4.010050 0.000000 2.423208 4.386031 6.496405 3.434875 2.135586 2.177240 3.884624 1.100653 3.420491 4.640181 5.177904 2.677751 2.480709 2.501038 4.920920 4.135228 1.792226 0.000000 4.399569 2.551789 7.101900 3.447713 2.107205 3.880354 2.194140 3.400973 1.101555 4.660596 5.883965 2.552461 4.119910 4.920350 2.540957 2.482152 3.725471 4.227934 0.000000 4.703134 3.850215 6.298150 2.754177 2.112725 3.303890 2.177540 2.731601 1.107330 4.096472 4.939243 3.171385 4.010596 4.104498 2.472286 3.093499 2.529447 3.737681 1.802552 0.000000 6.516415 6.745224 2.680203 2.173649 4.638467 2.676167 2.963134 4.165237 4.356284 1.116911 2.177706 5.706033 2.563551 2.868680 3.317084 2.883219 4.661109 4.804659 5.100996 4.841755 0.000000 7.183697 6.810221 2.761656 2.105308 4.797728 3.391577 2.539806 4.584712 3.987174 1.108492 2.167861 5.993683 3.692478 3.740154 2.273473 2.885302 4.792140 5.497591 4.651119 4.213785 1.787393 0.000000 7.625800 7.943550 2.147898 2.750505 5.411372 3.606511 3.955841 4.619055 4.899205 2.181243 1.109152 6.765252 4.385194 3.299222 3.919943 4.695311 4.350658 5.426353 5.856834 4.659968 3.096730 2.502514 0.000000 6.994711 7.896851 2.039948 2.805078 5.269325 2.934261 4.254049 4.188675 5.209473 2.199205 1.102320 6.513210 3.490786 2.233178 4.622184 4.715588 4.181940 4.705204 6.231088 5.232833 2.551355 3.097170 1.793897 0.000000 9.148542 9.258783 0.990493 4.092051 6.982183 4.998352 5.016060 6.353830 6.366449 2.722803 2.024491 8.242428 5.333303 4.767450 4.788758 5.354246 6.388954 7.104816 7.150172 6.407607 3.012024 2.577388 2.403920 2.874469 0.000000 1.379951 2.787980 9.801961 6.297108 3.612843 5.383788 5.850418 4.278541 4.861823 7.566830 8.546891 2.367155 5.130739 6.085463 6.798372 5.644983 4.950649 3.785016 4.803838 5.471628 7.543878 8.149016 8.823642 8.266921 10.265567 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6519772 0.2836056 0.2519198</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= 158 159 159 159 159 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 28258 LenC2= 5292 LenP2D= 17318.</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= 164 RedAO= T EigKep= 2.55D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26.</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">-1255.03463377263</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.09005006409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055416291459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.17417985482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084129790726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.17141809309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002761761721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18722676697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015808673879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18923915231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002012385337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18930257465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063422336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18931533609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012761444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18938648239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071146301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18938660755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18938655824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18938681556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18938684032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18938684136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18938684142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.18938684142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1255.18938684</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.251185480995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.809839110726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.379816063120e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.04307128e+00 -5.74558077e-02 3.81201202e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">16 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004360846 -0.039088474 -0.008249954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020630743 0.037801173 -0.002782896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023566010 -0.009113994 -0.014436574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004390104 0.009747337 -0.017078953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026378405 -0.005497301 0.008691510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006334594 -0.002863868 0.010840065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003100810 -0.003313006 0.009924299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672653 -0.005939954 0.006292468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002634656 0.007271067 0.006338253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003191149 -0.006658037 0.013993444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002956522 -0.001197227 -0.003897787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006380439 0.002621727 0.001467992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001550414 0.003206144 -0.001929317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003090076 0.003170726 0.000585408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002143736 -0.003666281 -0.000733133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001660704 -0.001697984 -0.002663787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000639749 0.002925069 -0.006641568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317852 0.007803893 -0.000348009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000369502 -0.011582247 -0.003794298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001513530 -0.001304528 -0.005880382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001580818 -0.002360592 -0.000868465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002020162 -0.001683501 0.003249761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007115249 0.000732150 0.003732415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005140038 0.002723599 0.002970933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004143513 0.009801950 0.001901716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005276951 0.008162159 -0.000683142</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039088474</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009496258</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20093757155</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20096830967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030738117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20096551943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002790240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20096893930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003419872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20106120466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092265354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20106154113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20106141912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000122006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20106166197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20106169058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20106169116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20106169131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20106169132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1255.20106169</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.250870791199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.782951305796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.366451098921e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-88.103723 -88.038105 -18.767774 -14.062045 -14.011573 -10.006244 -9.955799 -9.950904 -9.944294 -9.943125 -9.940401 -9.935109 -7.706282 -7.640122 -5.729527 -5.724065 -5.715646 -5.663995 -5.655946 -5.651253 -0.933690 -0.909515 -0.856679 -0.744343 -0.722927 -0.694138 -0.659859 -0.636350 -0.604031 -0.578197 -0.550097 -0.503832 -0.461797 -0.456919 -0.448952 -0.439886 -0.434854 -0.405467 -0.400883 -0.398015 -0.378694 -0.363295 -0.357758 -0.342807 -0.334545 -0.333131 -0.326823 -0.316259 -0.303765 -0.281407 -0.230281 -0.225877 -0.196736 -0.186242 -0.181878 -0.058248 -0.025916 0.015109 0.025987 0.057058 0.067591 0.071388 0.084115 0.096973 0.104146 0.107915 0.119515 0.127604 0.130766 0.141557 0.146126 0.153627 0.164463 0.167827 0.181891 0.189674 0.191170 0.195677 0.199478 0.209103 0.227949 0.229557 0.235195 0.272908 0.275236 0.300980 0.316574 0.324177 0.330324 0.332154 0.338109 0.347076 0.362836 0.381038 0.402022 0.417106 0.424441 0.433833 0.441468 0.453695 0.473095 0.486209 0.520857 0.546325 0.556556 0.569746 0.597856 0.607533 0.621041 0.628435 0.653044 0.681189 0.690148 0.737682 0.760250 0.766653 0.815752 0.823251 0.838736 0.845934 0.861882 0.898244 0.914639 0.921902 0.954048 0.969477 0.983927 1.004813 1.021013 1.043786 1.058812 1.082035 1.092189 1.122499 1.144278 1.151049 1.183462 1.204167 1.258304 1.308690 1.399977 1.481690 1.501894 1.627889 5.088736 5.109824 5.142407 5.171518 5.194157 5.203845 7.294055 7.425348 22.386006 22.459262 22.514733 22.551623 22.586310 22.618627 22.650841 31.447829 31.515586 41.468932 191.521182 191.670400</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1345.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 11:21:05 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S S O N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.043508 0.039499 -0.428973 -0.096940 0.058550 -0.336180 -0.357502 -0.408624 -0.384469 -0.343880 -0.340140 -0.616671 0.215175 0.215744 0.219521 0.215120 0.235176 0.245372 0.258550 0.228069 0.218454 0.196672 0.208266 0.215337 0.336215 0.164150</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                            dictRef="x:d"
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8512 0.0262 0.9435</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0034</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.0853 -87.3244 -89.6138</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.1305 -5.4601 0.5538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.7441 7.0167 4.7274 -16.1305 -5.4601 0.5538</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-147.9829 11.8791 19.1221 -68.6647 23.8467 15.3573 -48.7718 5.1120 8.5054 7.7873</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4806.3550 -770.9967 -250.3110 -511.9607 -163.1359 -56.1262 -54.7358 53.2958 -63.0104 -938.8494 -833.6806 -175.1573 -14.6128 14.4103 -25.6497</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1255.2010617</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.002E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.287E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.7314563,5.2167647,3.5146915,-11.9926359,-4.0594513,0.4117369</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14N2O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1217643 0.0103165 0.3712151</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.57463794"
                        y3="-1.5689114"
                        z3="-0.69984222">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028360 0.000004643 0.000007477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035399 0.000042963 -0.000007726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000038964 0.000020193 -0.000064605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000052303 -0.000011095 -0.000030374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013372 0.000063245 0.000011560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000039115 0.000027848 0.000017592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000059344 -0.000033859 -0.000036895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000053113 -0.000039783 0.000035174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000072043 0.000053845 0.000028217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000045872 -0.000030029 -0.000007335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000099611 -0.000022339 0.000017148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000105952 -0.000059700 0.000020918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005471 -0.000018322 0.000010179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003131 0.000001397 0.000022000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005794 -0.000004020 -0.000029433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003579 -0.000004044 -0.000020142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000530 0.000030404 0.000019662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007306 0.000011660 0.000021762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001877 0.000020310 -0.000033245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000016307 0.000017648 -0.000027771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011819 -0.000026239 0.000003366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011208 -0.000022690 -0.000021127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001468 0.000015179 -0.000005025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000016630 -0.000025864 0.000035771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000027600 -0.000026444 0.000013228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004783 0.000015093 0.000019625</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="3.85289666"
                        y3="1.46024705"
                        z3="-0.09406855"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.97939102"
                        y3="-0.48961687"
                        z3="-0.42051657"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.27950765"
                        y3="0.14354315"
                        z3="0.2082855"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.60069462"
                        y3="-0.0384964"
                        z3="0.38269411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55391392"
                        y3="-1.01328391"
                        z3="-0.37112935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.43310524"
                        y3="1.36227886"
                        z3="0.15170664"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.76046797"
                        y3="-1.26174801"
                        z3="0.39628471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88047677"
                        y3="1.14290504"
                        z3="0.92419407"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62921366"
                        y3="0.33729589"
                        z3="-0.37549104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.66056427"
                        y3="-0.65239001"
                        z3="0.20866604"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.88957438"
                        y3="0.04883392"
                        z3="-0.07077461"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.31846373"
                        y3="-0.85333309"
                        z3="-1.45355195"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.18077796"
                        y3="-1.91907481"
                        z3="-0.29325039"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.98050506"
                        y3="2.19957438"
                        z3="0.62167901"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.18905789"
                        y3="1.65625694"
                        z3="-0.89940077"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.52786759"
                        y3="-1.51418389"
                        z3="1.4489659"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.30174508"
                        y3="-2.10729503"
                        z3="-0.0548319"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54452791"
                        y3="2.01774801"
                        z3="0.83987616"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.65673286"
                        y3="0.95293963"
                        z3="1.99191668"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.63395832"
                        y3="0.24623184"
                        z3="-1.48867363"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.95658378"
                        y3="1.368851"
                        z3="-0.13574594"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.70786165"
                        y3="-0.53054752"
                        z3="1.31009078"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.38528819"
                        y3="-1.69612153"
                        z3="-0.0148426"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.34457226"
                        y3="0.40030984"
                        z3="-0.1844032"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.79134183"
                        y3="-0.99861308"
                        z3="-1.01393789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.21769999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2OS2/c10-6-5-8-1-3-9(4-2-8)7(11)12/h10-11H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,12.1/rA:26SS1ONNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s3s10;s1s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;/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">000207096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14N2OS2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.57464"
                        y3="-1.56891"
                        z3="-0.69984"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.8529"
                        y3="1.46025"
                        z3="-0.09407"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.97939"
                        y3="-0.48962"
                        z3="-0.42052"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.27951"
                        y3="0.14354"
                        z3="0.20829"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.6007"
                        y3="-0.0385"
                        z3="0.38269"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55391"
                        y3="-1.01328"
                        z3="-0.37113"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.43311"
                        y3="1.36228"
                        z3="0.15171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.76047"
                        y3="-1.26175"
                        z3="0.39629"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88048"
                        y3="1.14291"
                        z3="0.92419"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62921"
                        y3="0.3373"
                        z3="-0.37549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.66056"
                        y3="-0.65239"
                        z3="0.20867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.88957"
                        y3="0.04883"
                        z3="-0.07078"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.31846"
                        y3="-0.85333"
                        z3="-1.45355"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.18078"
                        y3="-1.91908"
                        z3="-0.29325"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.98051"
                        y3="2.19957"
                        z3="0.62168"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.18906"
                        y3="1.65626"
                        z3="-0.8994"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.52787"
                        y3="-1.51418"
                        z3="1.44897"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.30175"
                        y3="-2.1073"
                        z3="-0.05483"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54453"
                        y3="2.01775"
                        z3="0.83988"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.65673"
                        y3="0.95294"
                        z3="1.99192"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.63396"
                        y3="0.24623"
                        z3="-1.48867"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.95658"
                        y3="1.36885"
                        z3="-0.13575"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.70786"
                        y3="-0.53055"
                        z3="1.31009"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.38529"
                        y3="-1.69612"
                        z3="-0.01484"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.34457"
                        y3="0.40031"
                        z3="-0.1844"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.79134"
                        y3="-0.99861"
                        z3="-1.01394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 N 2 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.21769999999992</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/C7H14N2OS2/c10-6-5-8-1-3-9(4-2-8)7(11)12/h10-11H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,12.1/rA:26SS1ONNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s3s10;s1s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;/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-18185.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=000207096-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">000207096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000512 0.000135 0.131056 0.033639</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.043236e-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">910.4283492151</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.574638"
                                 y3="-1.568911"
                                 z3="-0.699842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.852897"
                                 y3="1.460247"
                                 z3="-0.094069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.979391"
                                 y3="-0.489617"
                                 z3="-0.420517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.279508"
                                 y3="0.143543"
                                 z3="0.208285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.600695"
                                 y3="-0.038496"
                                 z3="0.382694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.553914"
                                 y3="-1.013284"
                                 z3="-0.371129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.433105"
                                 y3="1.362279"
                                 z3="0.151707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.760468"
                                 y3="-1.261748"
                                 z3="0.396285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.880477"
                                 y3="1.142905"
                                 z3="0.924194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.629214"
                                 y3="0.337296"
                                 z3="-0.375491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.660564"
                                 y3="-0.65239"
                                 z3="0.208666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.889574"
                                 y3="0.048834"
                                 z3="-0.070775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.318464"
                                 y3="-0.853333"
                                 z3="-1.453552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.180778"
                                 y3="-1.919075"
                                 z3="-0.29325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.980505"
                                 y3="2.199574"
                                 z3="0.621679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.189058"
                                 y3="1.656257"
                                 z3="-0.899401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.527868"
                                 y3="-1.514184"
                                 z3="1.448966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.301745"
                                 y3="-2.107295"
                                 z3="-0.054832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.544528"
                                 y3="2.017748"
                                 z3="0.839876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.656733"
                                 y3="0.95294"
                                 z3="1.991917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.633958"
                                 y3="0.246232"
                                 z3="-1.488674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.956584"
                                 y3="1.368851"
                                 z3="-0.135746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.707862"
                                 y3="-0.530548"
                                 z3="1.310091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.385288"
                                 y3="-1.696122"
                                 z3="-0.014843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.344572"
                                 y3="0.40031"
                                 z3="-0.184403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.791342"
                                 y3="-0.998613"
                                 z3="-1.013938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.21769999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2OS2/c10-6-5-8-1-3-9(4-2-8)7(11)12/h10-11H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,12.1/rA:26SS1ONNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s3s10;s1s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.101643 0.000000 8.626373 9.050848 0.000000 5.226847 5.307232 3.805971 0.000000 2.722224 2.746989 6.644260 2.891215 0.000000 4.178722 5.061136 4.456626 1.483393 2.482096 0.000000 5.037759 4.294161 4.942234 1.484896 2.480296 2.435416 0.000000 3.035687 4.148834 5.848875 2.484288 1.484086 1.542160 2.893087 0.000000 4.153305 3.157981 6.229882 2.485314 1.485814 2.895598 1.539597 2.464842 0.000000 6.498200 6.584678 2.491815 1.483253 4.313722 2.476077 2.480206 3.826555 3.828331 0.000000 7.349391 7.810696 1.470262 2.510565 5.299811 3.180830 3.805079 4.466771 4.935192 1.544150 0.000000 1.866048 1.708982 7.895116 4.179484 1.369113 3.616064 3.579781 2.543396 2.494679 5.534716 6.593490 0.000000 4.029438 4.959949 4.787869 2.163116 2.778296 1.119223 2.738418 2.180090 3.328078 2.814139 3.738045 3.607975 0.000000 4.785594 6.066084 4.060666 2.125012 3.424919 1.104301 3.394744 2.162400 3.886729 2.682525 2.829443 4.526580 1.796021 0.000000 6.057823 4.941728 4.930417 2.118386 3.424714 3.389706 1.105253 3.881049 2.161323 2.679677 3.935352 4.481371 3.750350 4.223799 0.000000 4.960538 4.126061 5.270806 2.168952 2.778340 2.745658 1.118396 3.330939 2.175531 2.822853 4.313817 3.570491 2.573300 3.759511 1.798685 0.000000 3.728697 4.720595 5.905473 2.748446 2.113185 2.175752 3.298544 1.107233 2.731271 4.089473 4.452415 3.214077 3.094772 2.473606 4.092871 4.010051 0.000000 2.423208 4.386031 6.496405 3.434875 2.135586 2.177240 3.884624 1.100653 3.420491 4.640182 5.177904 2.677750 2.480709 2.501038 4.920920 4.135228 1.792226 0.000000 4.399568 2.551789 7.101900 3.447714 2.107204 3.880354 2.194140 3.400973 1.101555 4.660596 5.883965 2.552461 4.119910 4.920350 2.540957 2.482152 3.725471 4.227934 0.000000 4.703134 3.850216 6.298151 2.754178 2.112725 3.303890 2.177539 2.731601 1.107330 4.096472 4.939243 3.171385 4.010597 4.104498 2.472286 3.093499 2.529447 3.737681 1.802552 0.000000 6.516415 6.745224 2.680203 2.173649 4.638467 2.676167 2.963134 4.165237 4.356284 1.116912 2.177706 5.706033 2.563550 2.868680 3.317083 2.883219 4.661109 4.804659 5.100996 4.841756 0.000000 7.183698 6.810222 2.761656 2.105308 4.797728 3.391577 2.539807 4.584712 3.987175 1.108492 2.167861 5.993682 3.692478 3.740154 2.273473 2.885303 4.792140 5.497591 4.651120 4.213786 1.787393 0.000000 7.625801 7.943551 2.147898 2.750505 5.411373 3.606511 3.955841 4.619055 4.899206 2.181243 1.109153 6.765252 4.385195 3.299222 3.919943 4.695312 4.350659 5.426353 5.856835 4.659969 3.096731 2.502515 0.000000 6.994711 7.896852 2.039949 2.805078 5.269325 2.934261 4.254050 4.188675 5.209474 2.199205 1.102320 6.513209 3.490786 2.233178 4.622184 4.715588 4.181941 4.705204 6.231088 5.232834 2.551355 3.097170 1.793897 0.000000 9.148542 9.258783 0.990493 4.092051 6.982183 4.998352 5.016060 6.353829 6.366449 2.722803 2.024491 8.242427 5.333303 4.767450 4.788758 5.354246 6.388954 7.104815 7.150171 6.407607 3.012024 2.577387 2.403919 2.874469 0.000000 1.379951 2.787980 9.801961 6.297108 3.612843 5.383789 5.850418 4.278541 4.861823 7.566830 8.546891 2.367155 5.130739 6.085463 6.798372 5.644983 4.950648 3.785016 4.803838 5.471628 7.543878 8.149016 8.823642 8.266921 10.265567 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14N2OS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.051228"
                                 y3="1.709435"
                                 z3="-0.223886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.421802"
                                 y3="-1.369429"
                                 z3="-0.282666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.464636"
                                 y3="0.34403"
                                 z3="-0.397243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.757085"
                                 y3="-0.301611"
                                 z3="0.170765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.111676"
                                 y3="-0.07721"
                                 z3="0.451796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.06117"
                                 y3="0.974387"
                                 z3="-0.125858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.868741"
                                 y3="-1.453414"
                                 z3="-0.127751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.230115"
                                 y3="1.088531"
                                 z3="0.709494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.422646"
                                 y3="-1.368778"
                                 z3="0.706224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0888"
                                 y3="-0.403364"
                                 z3="-0.474388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.163528"
                                 y3="0.404772"
                                 z3="0.28474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.410647"
                                 y3="-0.025848"
                                 z3="0.022253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.801183"
                                 y3="1.060718"
                                 z3="-1.211038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.719844"
                                 y3="1.822703"
                                 z3="0.131025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.395544"
                                 y3="-2.388625"
                                 z3="0.135771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.596151"
                                 y3="-1.5044"
                                 z3="-1.21122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.029648"
                                 y3="1.098983"
                                 z3="1.785774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.750182"
                                 y3="2.027511"
                                 z3="0.466011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.117538"
                                 y3="-2.184406"
                                 z3="0.450689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.173595"
                                 y3="-1.422285"
                                 z3="1.783857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.076843"
                                 y3="-0.072516"
                                 z3="-1.541106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.385015"
                                 y3="-1.471543"
                                 z3="-0.472215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.22623"
                                 y3="0.044923"
                                 z3="1.332021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.920072"
                                 y3="1.479767"
                                 z3="0.299762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.803399"
                                 y3="-0.586298"
                                 z3="-0.36884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.292067"
                                 y3="1.257167"
                                 z3="-0.623931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.21769999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2OS2/c10-6-5-8-1-3-9(4-2-8)7(11)12/h10-11H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,12.1/rA:26SS1ONNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s3s10;s1s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6519775 0.2836056 0.2519198</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= 5886 NPrTT= 28258 LenC2= 5292 LenP2D= 17318.</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= 164 RedAO= T EigKep= 2.55D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 156 157 157 157 157 MxSgAt= 26 MxSgA2= 26.</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">-1255.04687607187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.10054505162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053668979745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.17229772902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071752677405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.15964751530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012650213720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.19134402527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031696509970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20084299990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009498974634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20098541278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142412880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20102505795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039645169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20102822503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003167078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20105194318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023718154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20105210429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20105212645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20105224362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20105227884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20105227921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20105227924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.20105227927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1255.20105228</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">1.250871041731e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.782951934162e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.366451490937e+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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   402653184 MDV=   311014440</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014440 LenY=   310987103</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=  13530 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652756 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=93790937.</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= 13530 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.40D-15 1.23D-09 XBig12= 2.54D+02 8.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.40D-15 1.23D-09 XBig12= 9.96D+01 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.40D-15 1.23D-09 XBig12= 3.41D-01 6.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.40D-15 1.23D-09 XBig12= 3.20D-04 2.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 7.40D-15 1.23D-09 XBig12= 4.00D-08 1.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.40D-15 1.23D-09 XBig12= 2.36D-12 1.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.40D-15 1.23D-09 XBig12= 4.61D-16 3.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 362 with 81 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 127.93 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">170.928 4.033 132.276 11.250 1.216 80.590</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">269.236 35.911 271.422 35.291 8.704 137.468</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">PT980.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 11:25:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-88.10371 -88.03809 -18.76778 -14.06204 -14.01156 -10.00625 -9.95580 -9.95091 -9.94428 -9.94312 -9.94039 -9.93512 -7.70628 -7.64011 -5.72952 -5.72406 -5.71564 -5.66398 -5.65594 -5.65124 -0.93369 -0.90951 -0.85667 -0.74434 -0.72292 -0.69414 -0.65985 -0.63635 -0.60403 -0.57820 -0.55009 -0.50383 -0.46180 -0.45691 -0.44895 -0.43989 -0.43485 -0.40546 -0.40088 -0.39801 -0.37869 -0.36329 -0.35775 -0.34281 -0.33454 -0.33313 -0.32682 -0.31626 -0.30376 -0.28141 -0.23028 -0.22587 -0.19673 -0.18624 -0.18188</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.05825 -0.02591 0.01512 0.02599 0.05706 0.06760 0.07139 0.08412 0.09698 0.10416 0.10794 0.11952 0.12761 0.13077 0.14156 0.14614 0.15364 0.16447 0.16783 0.18189 0.18968 0.19118 0.19568 0.19948 0.20911 0.22795 0.22957 0.23519 0.27291 0.27523 0.30098 0.31658 0.32420 0.33034 0.33216 0.33815 0.34708 0.36284 0.38104 0.40202 0.41710 0.42444 0.43383 0.44145 0.45370 0.47311 0.48623 0.52088 0.54633 0.55659 0.56975 0.59787 0.60753 0.62105 0.62845 0.65306 0.68119 0.69016 0.73768 0.76026 0.76666 0.81578 0.82325 0.83876 0.84594 0.86188 0.89825 0.91465 0.92191 0.95407 0.96948 0.98394 1.00483 1.02102 1.04379 1.05883 1.08204 1.09219 1.12252 1.14429 1.15105 1.18347 1.20416 1.25832 1.30869 1.39996 1.48171 1.50188 1.62789 5.08877 5.10987 5.14239 5.17152 5.19417 5.20387 7.29408 7.42538 22.38600 22.45926 22.51473 22.55163 22.58631 22.61862 22.65085 31.44784 31.51560 41.46893 191.52119 191.67041</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">S S O N N C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.011452 0.015393 -0.434786 -0.090850 0.032940 -0.335062 -0.356074 -0.387322 -0.373298 -0.337061 -0.329898 -0.526435 0.204605 0.215805 0.221097 0.205181 0.237683 0.241184 0.254736 0.231034 0.210179 0.194241 0.204848 0.215605 0.334775 0.162933</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S S O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.151480 0.015393 -0.100012 -0.090850 0.032940 0.085349 0.070203 0.091545 0.112473 0.067358 0.090555 -0.526435</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">1.12735988e+00 -1.23766342e-01 3.32228340e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.70927876e+02 4.03347420e+00 1.32276161e+02 1.12503951e+01 1.21630116e+00 8.05900658e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.5199 -1.5580 -0.0012 -0.0009 0.0011 11.7930 26.8454 48.6580 59.8310</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">26.6247 48.5937 59.8252 72.7820 93.5097 169.0690 222.7848 244.2851 263.7962 307.6735 310.9430 324.4869 326.0947 348.0285 404.1430 409.8474 433.4345 466.1232 526.3461 550.7107 622.7150 761.9395 788.1587 806.5378 829.9354 862.1600 923.9541 961.5592 987.8428 997.1820 1039.8028 1042.4563 1053.0680 1061.6195 1093.5350 1118.8736 1140.6549 1154.8173 1194.8151 1222.7365 1242.9854 1269.0560 1283.6731 1293.4178 1302.1137 1334.8714 1338.6255 1356.9082 1360.3223 1378.3806 1396.4262 1440.2060 1451.4761 1455.8311 1465.0262 1472.0213 1479.5652 1482.2945 2473.0774 2867.9300 2877.7591 2897.9462 2983.4102 2994.6128 2999.0645 3008.3737 3040.5722 3051.4075 3083.5072 3088.4009 3098.5308 3562.2913</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">6.5519 2.4481 5.5931 3.5082 3.8257 3.3496 3.1820 5.4647 2.8416 1.5574 1.4864 2.5607 1.5814 2.8593 3.8701 2.3660 4.9516 2.7587 6.8064 5.5991 2.1199 3.6526 1.8769 1.2600 1.5732 2.0674 2.2183 4.0538 3.1937 2.7927 2.0069 2.0636 1.8669 2.3859 2.1739 2.1950 2.6342 2.4486 1.0698 2.3851 1.3960 1.2947 1.2534 1.4031 1.2499 1.2489 1.2994 1.3547 1.3300 1.2856 1.3713 1.7589 1.0801 1.0797 1.0841 1.0941 1.6341 1.0914 1.0375 1.0712 1.0694 1.0677 1.0663 1.0640 1.0656 1.0908 1.0898 1.0899 1.0995 1.0994 1.0972 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0027 0.0034 0.0118 0.0109 0.0197 0.0564 0.0931 0.1921 0.1165 0.0869 0.0847 0.1589 0.0991 0.2041 0.3724 0.2342 0.5481 0.3532 1.1110 1.0005 0.4843 1.2494 0.6869 0.4829 0.6384 0.9054 1.1158 2.2083 1.8362 1.6362 1.2785 1.3213 1.2198 1.5843 1.5316 1.6190 2.0193 1.9239 0.8998 2.1010 1.2708 1.2285 1.2169 1.3830 1.2486 1.3112 1.3718 1.4695 1.4501 1.4391 1.5755 2.1495 1.3407 1.3483 1.3709 1.3968 2.1076 1.4129 3.7388 5.1908 5.2182 5.2831 5.5920 5.6217 5.6472 5.8162 5.9362 5.9792 6.1595 6.1782 6.2067 7.9725</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">1.9092 4.2199 0.8651 4.9557 0.8172 1.4979 2.1225 6.6133 3.4329 87.2906 16.2455 51.1863 27.7295 54.2016 13.3500 3.1244 6.1223 0.6210 4.2368 7.9909 3.6003 15.5088 19.6904 5.4962 4.1814 49.9465 22.1706 141.6828 45.0333 91.2663 5.9674 14.2571 4.7659 9.0006 9.5254 46.7914 40.8989 41.8206 3.6282 8.0866 101.1247 31.6004 28.2276 37.1335 19.5333 4.2317 8.0528 3.8664 13.0329 3.7367 0.7780 181.3000 14.4827 0.0901 2.0079 4.1142 101.9322 12.3316 3.0124 47.3594 51.6996 102.7558 57.8633 21.2448 45.7954 20.4815 42.4252 36.7367 41.0986 10.4838 11.7195 8.0625</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">16 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">-0.09 -0.01 0.09 -0.08 -0.01 0.17 0.09 -0.01 0.27 0.03 0.01 -0.13 0.03 0.01 -0.18 0.04 0.00 -0.20 0.05 0.01 -0.15 0.02 0.03 -0.23 0.03 0.02 -0.18 0.09 0.01 -0.02 0.02 -0.05 0.14 -0.04 0.00 0.01 0.06 -0.05 -0.21 0.03 0.01 -0.22 0.04 0.01 -0.13 0.07 0.00 -0.15 0.00 0.10 -0.23 0.02 0.01 -0.31 0.03 0.02 -0.18 0.01 0.01 -0.17 0.20 0.08 0.00 0.06 0.01 -0.05 -0.08 -0.12 0.12 0.03 -0.05 0.19 0.09 -0.02 0.24 -0.12 -0.02 0.22 -0.05 0.01 0.09 -0.01 0.01 -0.06 0.03 -0.07 -0.03 0.03 -0.02 0.08 0.00 0.00 -0.07 0.04 -0.03 0.00 0.03 -0.02 0.05 0.00 0.00 -0.07 -0.02 0.00 -0.03 0.04 -0.07 0.10 0.00 0.17 -0.10 -0.01 0.01 -0.03 0.10 -0.07 -0.02 0.02 -0.02 0.01 0.01 -0.02 0.10 0.10 -0.04 0.04 -0.05 0.05 -0.06 0.02 0.00 -0.14 -0.01 0.00 -0.07 -0.08 0.00 -0.01 0.01 -0.33 0.02 0.10 -0.05 0.36 -0.05 0.49 0.01 0.02 0.17 -0.45 0.01 -0.07 0.27 -0.04 0.01 0.07 -0.13 -0.03 0.12 0.15 -0.05 -0.14 0.03 -0.17 0.03 -0.02 0.08 -0.06 0.00 0.09 0.07 -0.04 0.05 -0.13 -0.03 0.04 0.10 -0.01 0.13 -0.08 0.03 0.12 0.17 -0.04 0.03 -0.07 0.02 -0.14 0.03 0.02 0.01 0.00 -0.10 -0.05 -0.13 -0.02 0.07 -0.25 0.00 0.07 0.17 -0.09 -0.08 0.13 0.04 0.24 -0.09 -0.03 0.09 -0.17 0.02 0.09 0.31 0.10 0.27 0.16 -0.01 0.15 -0.04 -0.12 0.01 -0.20 -0.02 -0.27 -0.02 0.10 -0.12 0.15 -0.05 -0.20 -0.06 -0.06 -0.11 -0.01 -0.01 0.03 0.06 -0.01 0.03 -0.04 -0.07 0.25 -0.11 0.02 -0.07 0.06 0.01 0.01 -0.06 0.04 -0.09 -0.07 0.02 -0.08 0.10 0.02 0.00 -0.11 -0.03 0.00 0.03 0.03 -0.11 0.08 0.02 -0.11 0.10 0.00 0.02 -0.03 0.07 -0.18 -0.08 0.04 -0.07 -0.13 -0.02 -0.07 0.21 0.07 -0.16 0.09 -0.01 0.08 -0.10 0.05 0.00 -0.21 -0.03 0.01 0.04 -0.09 0.05 0.05 0.05 -0.08 0.09 0.01 -0.11 0.07 0.24 -0.30 0.01 -0.15 -0.15 0.35 0.10 0.30 -0.35 -0.01 0.04 0.03 0.10 0.03 0.03 0.03 0.03 -0.03 -0.06 0.11 0.15 -0.05 -0.06 -0.15 0.01 -0.02 0.12 -0.07 -0.08 -0.17 -0.06 -0.08 -0.02 0.05 -0.03 0.00 0.01 -0.03 0.09 -0.02 -0.06 -0.06 -0.15 0.10 -0.04 0.04 0.00 0.04 -0.22 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                        z3="-0.135746"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.707862"
                        y3="-0.530548"
                        z3="1.310091"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.385288"
                        y3="-1.696122"
                        z3="-0.014843"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.344572"
                        y3="0.40031"
                        z3="-0.184403"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.791342"
                        y3="-0.998613"
                        z3="-1.013938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.21769999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2OS2/c10-6-5-8-1-3-9(4-2-8)7(11)12/h10-11H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,12.1/rA:26SS1ONNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s3s10;s1s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
