<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207978</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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="-1.61619"
                        y3="-0.68695"
                        z3="0.52403"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.27608"
                        y3="-0.65778"
                        z3="-0.54665"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.14599"
                        y3="0.08598"
                        z3="-0.00872"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.58077"
                        y3="0.94021"
                        z3="-0.01307"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.9110"
                        y3="-0.8986"
                        z3="-0.38385"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.10383"
                        y3="-0.09574"
                        z3="-0.97913"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.30423"
                        y3="1.1280"
                        z3="0.95445"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.48455"
                        y3="1.89927"
                        z3="0.32301"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.37911"
                        y3="-1.80034"
                        z3="0.76196"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.76202"
                        y3="-0.16367"
                        z3="-0.67218"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.4811"
                        y3="-1.53834"
                        z3="-1.20267"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.9493"
                        y3="-0.7905"
                        z3="-1.17404"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.79479"
                        y3="0.33206"
                        z3="-1.95772"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.62175"
                        y3="0.70249"
                        z3="1.93346"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.53594"
                        y3="1.82957"
                        z3="1.15193"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.12375"
                        y3="2.47818"
                        z3="-0.55504"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.88367"
                        y3="2.62853"
                        z3="1.06125"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.3656"
                        y3="1.45368"
                        z3="-0.43077"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.10358"
                        y3="-2.54281"
                        z3="0.40944"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.88492"
                        y3="-1.21769"
                        z3="1.54562"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5542"
                        y3="-2.35003"
                        z3="1.22698"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.38432"
                        y3="0.49157"
                        z3="-1.46978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 N 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.20759999999996</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/C6H12N2S2/c1-6-4-7-2-3-8(6)10-5-9/h5-7H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,10,5,4,3,2,1/CRV:5.3,9.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s4s7;s5;s1s2;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;/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-28423.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=000207978.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">000207978</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">31.9720718 31.9720718 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 10 10 5 7 6 8 18 6 9 11 12 13 8 14 15 16 17 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7443 1.7371 1.5976 1.4924 1.4887 1.4946 1.4948 1.0267 1.5562 1.5314 1.1245 1.1115 1.1118 1.5449 1.1137 1.1122 1.1119 1.1118 1.0956 1.0998 1.0949 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">3 1 1 5 6 6 8 3 3 3 6 6 9 4 4 4 5 5 12 3 3 3 8 8 14 4 4 4 7 7 16 5 5 5 19 19 20 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 4 4 4 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">10 5 7 7 8 18 18 6 9 11 9 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 19 20 21 20 21 21 2 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">102.2487 112.4185 111.5585 114.218 110.8552 109.1236 109.3409 107.3765 114.6387 106.7127 110.8362 107.9383 109.0681 110.7891 107.6889 113.0105 109.1251 108.7925 107.3124 108.4249 112.8009 109.1438 109.4026 109.5602 107.4743 109.3825 113.2326 107.8707 109.5589 109.2891 107.4181 111.1265 111.2103 112.5253 106.509 107.1344 108.0501 118.5447 116.91 124.5453</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 10 3 3 22 1 1 1 7 7 7 1 1 1 5 5 5 8 8 8 18 18 18 6 6 6 18 18 18 3 3 3 9 9 9 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">3 3 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">5 7 2 22 1 6 9 11 6 9 11 8 14 15 8 14 15 5 12 13 5 12 13 7 16 17 7 16 17 4 12 13 4 12 13 4 12 13 19 20 21 19 20 21 19 20 21 4 16 17 4 16 17 4 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-117.1258 113.0735 -179.7939 0.229 -179.9752 174.1036 -62.2845 58.578 -57.477 66.1349 -173.0025 -172.03 66.6457 -52.7428 59.1161 -62.2081 178.4034 -59.4958 -178.7654 62.8885 -179.9738 60.7566 -57.5895 59.7721 -62.7233 178.5468 -179.8791 57.6256 -61.1044 55.9385 174.34 -68.8713 -69.9701 48.4314 165.2201 170.6485 -70.95 45.8387 176.1993 -65.3284 56.0549 -62.0576 56.4147 177.798 56.6428 175.1151 -63.5016 -57.7425 66.9214 -175.6329 65.6518 -169.6843 -52.2386 -176.7676 -52.1037 65.3419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4278 NPrTT= 20344 LenC2= 3993 LenP2D= 13347.</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= 140 RedAO= T EigKep= 3.43D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 7 out of a maximum of 128</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="60">0.00342 0.00552 0.00730 0.00777 0.00913 0.01248 0.01477 0.02214 0.02550 0.02861 0.04181 0.04525 0.04826 0.05015 0.05485 0.05489 0.05654 0.05718 0.06197 0.06317 0.07321 0.08280 0.08512 0.08628 0.08739 0.09693 0.11903 0.13034 0.13218 0.14410 0.15887 0.16016 0.16067 0.17461 0.18054 0.19022 0.20366 0.21644 0.26273 0.27151 0.28919 0.29560 0.30903 0.31251 0.31314 0.32176 0.32228 0.32403 0.32413 0.32429 0.32448 0.32906 0.33358 0.33707 0.33960 0.34178 0.34262 0.34548 0.43340 0.54694</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.23447496D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161404 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001112 0.00001106 0.00001106</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">3.49601 3.40899 3.15671 2.84974 2.82614 2.78875 2.78907 1.93872 2.93882 2.92212 2.09036 2.08822 2.11058 2.91853 2.09842 2.08507 2.11180 2.08848 2.08940 2.08377 2.08919 2.08285 1.69836 1.96480 1.95942 1.98682 1.95543 1.97980 1.98339 1.84441 2.01405 1.84926 1.95687 1.88327 1.90879 1.91364 1.90960 1.96716 1.89944 1.88019 1.89252 1.87770 1.97322 1.88864 1.90677 1.92002 1.89725 1.89761 1.97039 1.91287 1.88587 1.90318 1.89287 1.91702 1.93584 1.93707 1.88371 1.87797 1.91057 2.18476 1.91518 2.18325 -1.99749 2.01629 -3.13882 0.00206 3.14077 2.98665 -1.12387 0.99085 -1.04122 1.13145 -3.03701 -2.97433 1.20198 -0.90046 1.05082 -1.05606 3.12470 -1.08639 3.11489 1.00784 2.92243 0.84053 -1.26652 1.06738 -1.02509 -3.13703 -2.94329 1.24742 -0.86451 1.01115 3.09929 -1.13538 -1.19681 0.89133 2.93984 2.98333 -1.21171 0.83680 2.98231 -1.22005 0.90784 -1.18807 0.89276 3.02064 0.90011 2.98094 -1.17436 -1.00256 1.14169 -3.08740 1.14564 -2.99330 -0.93920 -3.05619 -0.91195 1.14215</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">0.00017 -0.00023 0.00030 0.00005 0.00008 0.00007 0.00009 0.00006 -0.00011 -0.00001 0.00002 -0.00001 0.00003 -0.00012 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00014 -0.00005 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">-0.00057 -0.00022 -0.00039 0.00000 0.00006 0.00022 0.00026 0.00008 -0.00027 0.00008 -0.00005 -0.00003 0.00006 -0.00020 0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00014 0.00003 0.00011 0.00053 0.00017 0.00007 0.00005 0.00017 -0.00039 -0.00032 0.00000 -0.00007 0.00015 -0.00021 -0.00024 0.00037 0.00002 -0.00011 0.00030 -0.00043 0.00031 -0.00011 0.00021 -0.00016 0.00019 -0.00001 -0.00015 -0.00008 0.00021 0.00014 -0.00005 0.00003 -0.00024 -0.00011 -0.00015 0.00016 0.00035 -0.00012 -0.00006 -0.00020 -0.00029 0.00049 -0.00020 -0.00094 -0.00129 -0.00015 -0.00040 -0.00028 -0.00051 -0.00083 -0.00030 -0.00016 -0.00048 0.00005 0.00014 0.00011 0.00018 -0.00026 -0.00029 -0.00022 0.00029 0.00086 0.00088 0.00072 0.00129 0.00132 -0.00073 -0.00101 -0.00093 -0.00120 -0.00148 -0.00140 0.00016 -0.00022 -0.00042 0.00039 0.00001 -0.00019 0.00023 -0.00015 -0.00035 0.00102 0.00087 0.00097 0.00080 0.00065 0.00075 0.00060 0.00045 0.00055 0.00070 0.00102 0.00078 0.00063 0.00095 0.00071 0.00044 0.00076 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">0.00127 -0.00078 0.00064 0.00015 0.00032 -0.00014 -0.00006 0.00004 -0.00004 -0.00025 0.00008 0.00006 -0.00002 -0.00015 -0.00005 0.00006 -0.00001 0.00008 0.00009 -0.00003 -0.00004 -0.00022 -0.00002 -0.00042 -0.00057 -0.00062 -0.00033 -0.00031 -0.00029 -0.00035 0.00008 0.00005 -0.00010 0.00012 0.00019 -0.00024 0.00017 0.00011 -0.00003 -0.00011 0.00010 -0.00018 0.00003 -0.00018 0.00013 0.00010 0.00011 0.00017 -0.00009 0.00010 -0.00017 0.00007 -0.00007 0.00018 0.00003 -0.00014 -0.00003 0.00002 -0.00006 -0.00038 0.00068 -0.00031 -0.00176 -0.00003 -0.00027 -0.00023 0.00004 0.00059 0.00025 0.00058 -0.00114 -0.00148 -0.00115 -0.00108 -0.00113 -0.00117 0.00057 0.00052 0.00049 -0.00055 -0.00047 -0.00079 0.00044 0.00052 0.00020 0.00006 0.00022 0.00030 -0.00094 -0.00078 -0.00070 0.00130 0.00135 0.00138 0.00151 0.00156 0.00160 0.00125 0.00130 0.00134 0.00072 0.00081 0.00066 0.00023 0.00032 0.00017 0.00045 0.00054 0.00039 -0.00020 -0.00031 -0.00046 -0.00020 -0.00031 -0.00046 0.00007 -0.00005 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">0.00070 -0.00100 0.00025 0.00015 0.00038 0.00007 0.00019 0.00013 -0.00031 -0.00017 0.00003 0.00003 0.00004 -0.00035 -0.00003 0.00003 0.00000 0.00008 0.00005 0.00011 -0.00001 -0.00012 0.00052 -0.00023 -0.00048 -0.00056 -0.00014 -0.00063 -0.00053 -0.00035 0.00000 0.00021 -0.00031 -0.00012 0.00056 -0.00023 0.00007 0.00041 -0.00046 0.00020 -0.00002 0.00003 -0.00013 0.00001 0.00012 -0.00005 0.00003 0.00037 0.00005 0.00006 -0.00013 -0.00017 -0.00018 0.00003 0.00019 0.00022 -0.00015 -0.00004 -0.00026 -0.00067 0.00118 -0.00051 -0.00272 -0.00131 -0.00042 -0.00063 -0.00024 0.00009 -0.00058 0.00029 -0.00130 -0.00197 -0.00110 -0.00094 -0.00102 -0.00099 0.00031 0.00023 0.00027 -0.00027 0.00039 0.00009 0.00117 0.00183 0.00153 -0.00066 -0.00077 -0.00062 -0.00215 -0.00226 -0.00211 0.00145 0.00113 0.00096 0.00190 0.00157 0.00141 0.00147 0.00115 0.00098 0.00174 0.00168 0.00164 0.00102 0.00097 0.00092 0.00105 0.00099 0.00095 0.00051 0.00071 0.00032 0.00044 0.00064 0.00025 0.00051 0.00071 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">3.49671 3.40799 3.15696 2.84989 2.82652 2.78882 2.78927 1.93885 2.93850 2.92195 2.09039 2.08825 2.11062 2.91818 2.09839 2.08510 2.11181 2.08856 2.08945 2.08388 2.08918 2.08273 1.69888 1.96458 1.95894 1.98626 1.95529 1.97917 1.98286 1.84405 2.01405 1.84947 1.95657 1.88315 1.90935 1.91341 1.90968 1.96757 1.89898 1.88039 1.89250 1.87772 1.97309 1.88865 1.90688 1.91996 1.89728 1.89797 1.97044 1.91293 1.88573 1.90301 1.89269 1.91704 1.93603 1.93728 1.88355 1.87793 1.91031 2.18409 1.91636 2.18274 -2.00021 2.01498 -3.13924 0.00143 3.14053 2.98673 -1.12445 0.99114 -1.04252 1.12948 -3.03811 -2.97527 1.20096 -0.90144 1.05113 -1.05582 3.12496 -1.08666 3.11528 1.00793 2.92360 0.84236 -1.26500 1.06672 -1.02587 -3.13764 -2.94545 1.24516 -0.86662 1.01260 3.10042 -1.13442 -1.19491 0.89290 2.94125 2.98480 -1.21057 0.83778 2.98405 -1.21837 0.90947 -1.18705 0.89372 3.02156 0.90116 2.98193 -1.17341 -1.00205 1.14240 -3.08707 1.14608 -2.99267 -0.93895 -3.05568 -0.91124 1.14248</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">0.000305 0.000049 0.006042 0.001614</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">-1.031130e-06</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 10 10 5 7 6 8 18 6 9 11 12 13 8 14 15 16 17 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.85 1.804 1.6705 1.508 1.4955 1.4757 1.4759 1.0259 1.5552 1.5463 1.1062 1.105 1.1169 1.5444 1.1104 1.1034 1.1175 1.1052 1.1057 1.1027 1.1056 1.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">3 1 1 5 6 6 8 3 3 3 6 6 9 4 4 4 5 5 12 3 3 3 8 8 14 4 4 4 7 7 16 5 5 5 19 19 20 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 4 4 4 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">10 5 7 7 8 18 18 6 9 11 9 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 19 20 21 20 21 21 2 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">97.3089 112.5749 112.2665 113.8364 112.038 113.434 113.64 105.6768 115.3964 105.9547 112.1207 107.9035 109.3655 109.6435 109.4121 112.7098 108.8301 107.7272 108.4335 107.5841 113.0572 108.2109 109.2498 110.0089 108.7046 108.7248 112.8949 109.5994 108.0522 109.0443 108.4535 109.8371 110.9154 110.9858 107.9284 107.5995 109.4675 125.1776 109.7316 125.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 10 3 3 22 1 1 1 7 7 7 1 1 1 5 5 5 8 8 8 18 18 18 6 6 6 18 18 18 3 3 3 9 9 9 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">3 3 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">5 7 2 22 1 6 9 11 6 9 11 8 14 15 8 14 15 5 12 13 5 12 13 7 16 17 7 16 17 4 12 13 4 12 13 4 12 13 19 20 21 19 20 21 19 20 21 4 16 17 4 16 17 4 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-114.4479 115.525 -179.8413 0.118 179.9531 171.1222 -64.393 56.7717 -59.6575 64.8273 -174.008 -170.4167 68.8683 -51.5924 60.2075 -60.5075 179.0319 -62.2454 178.4701 57.7449 167.4432 48.1586 -72.5665 61.1561 -58.7336 -179.7383 -168.6384 71.4719 -49.5328 57.9347 177.5765 -65.0527 -68.5722 51.0695 168.4404 170.9323 -69.426 47.9449 170.8737 -69.9039 52.0152 -68.0712 51.1511 173.0702 51.5727 170.7951 -67.2858 -57.4422 65.4138 -176.8949 65.6403 -171.5036 -53.8123 -175.1068 -52.2508</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.616191"
                                 y3="-0.686945"
                                 z3="0.524025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.276081"
                                 y3="-0.657775"
                                 z3="-0.546645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.145989"
                                 y3="0.085983"
                                 z3="-0.008723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.580766"
                                 y3="0.940205"
                                 z3="-0.013067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.911002"
                                 y3="-0.898604"
                                 z3="-0.383847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.103827"
                                 y3="-0.095742"
                                 z3="-0.979128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.304228"
                                 y3="1.128005"
                                 z3="0.954445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.484551"
                                 y3="1.899272"
                                 z3="0.323014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.379107"
                                 y3="-1.80034"
                                 z3="0.761955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.762024"
                                 y3="-0.163665"
                                 z3="-0.672184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.481097"
                                 y3="-1.538335"
                                 z3="-1.202674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.949299"
                                 y3="-0.790503"
                                 z3="-1.174041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.794793"
                                 y3="0.332061"
                                 z3="-1.957719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.621754"
                                 y3="0.702489"
                                 z3="1.93346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.535943"
                                 y3="1.829567"
                                 z3="1.151932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.123753"
                                 y3="2.478175"
                                 z3="-0.555042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.883667"
                                 y3="2.628528"
                                 z3="1.061252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.365601"
                                 y3="1.453676"
                                 z3="-0.430768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.10358"
                                 y3="-2.542807"
                                 z3="0.409443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.884924"
                                 y3="-1.217694"
                                 z3="1.545618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.554196"
                                 y3="-2.350025"
                                 z3="1.226977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.384318"
                                 y3="0.491572"
                                 z3="-1.469782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.20759999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2S2/c1-6-4-7-2-3-8(6)10-5-9/h5-7H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,10,5,4,3,2,1/CRV:5.3,9.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s4s7;s5;s1s2;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.867438 0.000000 1.744343 4.230862 0.000000 4.533270 7.060779 2.857430 0.000000 2.693647 5.195222 1.492434 2.511336 0.000000 4.055555 6.419202 2.456905 1.494634 1.556206 0.000000 2.677184 5.140186 1.488690 2.480720 2.503267 2.911154 0.000000 4.042713 6.362364 2.461042 1.494807 2.942231 2.461536 1.544901 0.000000 3.204383 5.915999 2.545207 3.091154 1.531376 2.542094 3.125319 3.727052 0.000000 1.737145 1.597584 2.710377 5.495304 3.756913 4.875996 3.703544 4.824886 4.678079 0.000000 2.846923 4.882264 2.111200 3.459326 1.124523 2.182728 3.434212 3.892529 2.175968 3.562158 0.000000 4.872151 7.253782 3.421550 2.116371 2.188778 1.111534 3.899683 3.409039 2.689490 5.767495 2.579165 0.000000 4.339613 6.310817 2.761481 2.183864 2.184650 1.111826 3.366899 2.784626 3.480884 4.760559 2.407129 1.790862 0.000000 2.987546 5.655973 2.177518 2.771859 2.831444 3.364057 1.113713 2.184089 2.865338 4.357701 3.856995 4.159694 4.080994 0.000000 2.809633 4.802152 2.130556 3.444134 3.448940 3.900848 1.112240 2.185031 4.122587 3.500830 4.233356 4.941845 4.164707 1.794813 0.000000 4.323154 6.244394 2.762841 2.186773 3.387803 2.786654 2.184750 1.111884 4.483902 4.700245 4.118833 3.794738 2.650208 3.098016 2.467599 0.000000 4.850771 7.164329 3.424746 2.119090 3.933834 3.410758 2.181193 1.111802 4.467553 5.690658 4.945231 4.221597 3.794186 2.462275 2.549720 1.792340 0.000000 5.505646 7.928869 3.792093 1.026690 3.400070 2.072069 3.375927 2.074872 3.994667 6.342071 4.227095 2.400438 2.461105 3.698993 4.227089 2.467980 2.408844 0.000000 4.158611 6.720679 3.485106 3.540846 2.180586 2.813584 4.124264 4.485837 1.095620 5.523073 2.498067 2.508631 3.736800 3.879482 5.161010 5.205819 5.216888 4.274404 0.000000 3.685533 6.530624 2.870567 2.751404 2.184760 2.771468 2.889704 3.372023 1.099752 5.255830 3.102684 2.951598 3.831871 2.330906 3.911699 4.318750 3.876601 3.637956 1.759156 0.000000 2.823217 5.416735 2.819814 4.058363 2.197427 3.514263 3.497635 4.442886 1.094933 4.402760 2.562692 3.732762 4.344532 3.133931 4.320072 5.177982 5.155671 5.012011 1.762418 1.776103 0.000000 2.440120 2.398322 2.703574 5.193780 3.737777 4.552925 3.675623 4.490421 4.939320 1.099163 3.521714 5.493510 4.210522 4.545658 3.475645 4.133994 5.402630 5.921720 5.734123 5.499150 4.897147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2345371 0.4784859 0.4434712</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.94606 -9.93607 -9.93056 -9.92943 -9.88261 -7.73082 -7.66458 -5.75429 -5.74732 -5.74103 -5.68598 -5.68354 -5.67398 -0.88105 -0.82653 -0.77329 -0.71615 -0.68337 -0.63303 -0.59856 -0.57683 -0.51117 -0.48788 -0.47929 -0.43857 -0.42101 -0.41259 -0.40659 -0.38144 -0.37300 -0.34937 -0.34202 -0.33890 -0.33072 -0.31879 -0.31628 -0.30679 -0.28961 -0.22079 -0.20073 -0.18885 -0.18291</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.09470 -0.02081 0.03641 0.06352 0.08269 0.09367 0.10191 0.11531 0.12392 0.12732 0.13212 0.13521 0.14259 0.15802 0.16865 0.17235 0.18550 0.18878 0.19581 0.20153 0.20743 0.21600 0.22835 0.24979 0.27112 0.29202 0.29499 0.30610 0.31825 0.32538 0.32988 0.35094 0.36203 0.36998 0.37436 0.40648 0.41971 0.42549 0.46610 0.47798 0.49376 0.51101 0.53179 0.54553 0.55516 0.59055 0.59607 0.60654 0.66535 0.70510 0.70819 0.73822 0.78285 0.82311 0.83636 0.86712 0.87140 0.91817 0.94779 0.96907 0.98510 0.99801 1.02027 1.09450 1.09572 1.11268 1.12729 1.13345 1.16494 1.18387 1.22343 1.29295 1.42333 1.45247 1.49260 5.10195 5.10697 5.13786 5.14404 5.19379 5.24103 7.30159 7.41880 22.44156 22.47246 22.53725 22.59677 22.64448 22.65074 31.47897 31.48668 191.52152 191.66994</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-88.12787 -88.05949 -14.02689 -13.99319 -9.96231 -9.94606 -9.93607 -9.93056 -9.92943 -9.88261 -7.73082 -7.66458 -5.75429 -5.74732 -5.74103 -5.68598 -5.68354 -5.67398 -0.88105 -0.82653 -0.77329 -0.71615 -0.68337 -0.63303 -0.59856 -0.57683 -0.51117 -0.48788 -0.47929 -0.43857 -0.42101 -0.41259 -0.40659 -0.38144 -0.37300 -0.34937 -0.34202 -0.33890 -0.33072 -0.31879 -0.31628 -0.30679 -0.28961 -0.22079 -0.20073 -0.18885 -0.18291 -0.09470 -0.02081 0.03641 0.06352 0.08269 0.09367 0.10191 0.11531 0.12392 0.12732 0.13212 0.13521 0.14259 0.15802 0.16865 0.17235 0.18550 0.18878 0.19581 0.20153 0.20743 0.21600 0.22835 0.24979 0.27112 0.29202 0.29499 0.30610 0.31825 0.32538 0.32988 0.35094 0.36203 0.36998 0.37436 0.40648 0.41971 0.42549 0.46610 0.47798 0.49376 0.51101 0.53179 0.54553 0.55516 0.59055 0.59607 0.60654 0.66535 0.70510 0.70819 0.73822 0.78285 0.82311 0.83636 0.86712 0.87140 0.91817 0.94779 0.96907 0.98510 0.99801 1.02027 1.09450 1.09572 1.11268 1.12729 1.13345 1.16494 1.18387 1.22343 1.29295 1.42333 1.45247 1.49260 5.10195 5.10697 5.13786 5.14404 5.19379 5.24103 7.30159 7.41880 22.44156 22.47246 22.53725 22.59677 22.64448 22.65074 31.47897 31.48668 191.52152 191.66994</array>
                     <matrix cols="140"
                             dataType="xsd:double"
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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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">0.74111 1.22724 0.97886 1.00639 1.10783 0.80041 1.78897 1.80443 1.80140 0.21234 0.20977 0.20993 0.58149 0.77958 0.74430 0.21786 0.71049 0.59311 0.74102 1.22739 0.97675 1.01041 1.06691 0.89386 1.79447 1.79819 1.80532 0.21231 0.21173 0.21022 0.63894 0.68522 0.78282 0.30369 0.67619 0.82337 1.15953 0.83074 0.82968 0.87738 0.88841 0.96781 1.11809 0.21846 0.22313 0.36570 1.15946 0.83091 0.84206 0.77937 0.93932 0.95945 1.11510 0.16020 0.16219 0.34730 1.17443 0.81411 0.73600 0.53140 0.82417 0.84515 0.89675 0.04297 0.08437 0.08628 1.17435 0.81420 0.73065 0.64308 0.89558 0.85725 0.86731 0.15574 0.12527 0.15789 1.17436 0.81420 0.73420 0.60198 0.90910 0.84068 0.86950 0.13808 0.10328 0.13957 1.17435 0.81424 0.73184 0.62843 0.83366 0.86379 0.92518 0.09493 0.14074 0.18897 1.17419 0.81434 0.72479 0.67966 0.92433 0.90773 0.90034 0.21869 0.19352 0.17453 1.17452 0.81401 0.80116 0.68180 0.94345 0.80670 0.86712 0.07272 0.30176 0.28780 0.51004 0.26363 0.51271 0.27622 0.51423 0.27631 0.51127 0.26648 0.51053 0.26628 0.51281 0.28755 0.51237 0.27226 0.51038 0.22050 0.51285 0.26541 0.50956 0.24247 0.51380 0.25418 0.50126 0.18708</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1639 1.4927 -0.6455</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4703</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.5175 -71.9130 -75.3265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5873 -4.7539 0.8452</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5985 7.0060 3.5925 -1.5873 -4.7539 0.8452</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">191.7494 39.5954 0.5698 49.3595 28.7234 -3.9785 41.5570 12.6118 0.4608 -1.0479</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2913.5793 -595.8727 -308.7765 -203.1288 -180.9244 -181.6009 -5.1997 -82.9315 -12.7049 -520.8527 -512.8139 -148.6963 -8.5758 -27.6356 -64.8220</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="-1.701755"
                                 y3="-0.739569"
                                 z3="0.627937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.394325"
                                 y3="-0.538368"
                                 z3="-0.864189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.147447"
                                 y3="0.079952"
                                 z3="0.049108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.532125"
                                 y3="0.94562"
                                 z3="-0.065105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.916922"
                                 y3="-0.911992"
                                 z3="-0.34748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.044805"
                                 y3="-0.074099"
                                 z3="-1.014057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.329098"
                                 y3="1.12887"
                                 z3="1.002671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.473391"
                                 y3="1.902405"
                                 z3="0.311679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.45253"
                                 y3="-1.803119"
                                 z3="0.797128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.770504"
                                 y3="-0.177116"
                                 z3="-0.712097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.461729"
                                 y3="-1.550858"
                                 z3="-1.127393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.876279"
                                 y3="-0.748717"
                                 z3="-1.287277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.629419"
                                 y3="0.371531"
                                 z3="-1.950149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.698186"
                                 y3="0.70902"
                                 z3="1.962135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.512639"
                                 y3="1.809924"
                                 z3="1.214975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.044282"
                                 y3="2.44408"
                                 z3="-0.566559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.881917"
                                 y3="2.648436"
                                 z3="1.017344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.405731"
                                 y3="1.39446"
                                 z3="-0.361548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.099356"
                                 y3="-2.598155"
                                 z3="0.382369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.054215"
                                 y3="-1.212126"
                                 z3="1.507489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.622796"
                                 y3="-2.295081"
                                 z3="1.337278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.190511"
                                 y3="0.442001"
                                 z3="-1.415757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.20759999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2S2/c1-6-4-7-2-3-8(6)10-5-9/h5-7H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,10,5,4,3,2,1/CRV:5.3,9.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s4s7;s5;s1s2;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.084940 0.000000 1.850009 4.387756 0.000000 4.609329 7.128567 2.818250 0.000000 2.799757 5.349386 1.508018 2.477769 0.000000 4.144358 6.457585 2.441315 1.475743 1.555156 0.000000 2.784934 5.345613 1.495529 2.455005 2.516657 2.908259 0.000000 4.142656 6.462981 2.453038 1.475914 2.943634 2.447582 1.544419 0.000000 3.333059 6.208485 2.581747 3.076449 1.546322 2.573071 3.146570 3.737246 0.000000 1.803959 1.670458 2.743345 5.458664 3.777579 4.825867 3.775389 4.835615 4.770290 0.000000 2.901729 4.967461 2.101140 3.412828 1.106171 2.167900 3.425741 3.875489 2.179244 3.536519 0.000000 4.962512 7.285941 3.408158 2.117291 2.179210 1.105038 3.906062 3.399001 2.735611 5.704711 2.549323 0.000000 4.356351 6.188111 2.690595 2.167452 2.173392 1.116871 3.314143 2.735651 3.508266 4.603597 2.394997 1.802503 0.000000 3.104547 5.956320 2.184146 2.743905 2.830167 3.359223 1.110437 2.179247 2.870038 4.468620 3.835119 4.174658 4.035723 0.000000 2.873766 4.990479 2.117880 3.414120 3.448730 3.880547 1.103372 2.183760 4.134074 3.572099 4.210812 4.928760 4.083552 1.798982 0.000000 4.370717 6.209833 2.718155 2.170372 3.365625 2.746365 2.168813 1.117519 4.479398 4.630814 4.075957 3.750946 2.559719 3.086181 2.449494 0.000000 4.947012 7.286089 3.413636 2.119918 3.933270 3.400783 2.172681 1.105178 4.477635 5.711369 4.924521 4.223824 3.748876 2.460729 2.544810 1.803370 0.000000 5.623129 8.051668 3.810728 1.025926 3.393242 2.105839 3.375989 2.108360 3.921994 6.382681 4.234214 2.393847 2.593323 3.633199 4.244015 2.592330 2.407449 0.000000 4.238289 6.925643 3.511616 3.598036 2.184943 2.885107 4.172445 4.544433 1.105664 5.547506 2.461308 2.609932 3.805328 3.923818 5.191042 5.238108 5.289347 4.266263 0.000000 3.886417 6.903802 2.940010 2.712437 2.196458 2.766476 2.951462 3.386387 1.102683 5.410704 3.097314 2.949788 3.826707 2.395061 3.975813 4.323133 3.895365 3.480543 1.785780 0.000000 2.885536 5.753608 2.809526 4.014269 2.199512 3.533220 3.452775 4.403891 1.105553 4.494463 2.579614 3.789158 4.351010 3.069324 4.260896 5.124636 5.111370 4.923764 1.784359 1.802977 0.000000 2.410741 2.474298 2.539885 4.937730 3.553962 4.285512 3.559355 4.305925 4.817589 1.102196 3.330017 5.206407 3.857771 4.452642 3.406937 3.897864 5.231922 5.773774 5.556866 5.412873 4.794321 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0711124 0.4588055 0.4299459</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= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4278 NPrTT= 20344 LenC2= 3970 LenP2D= 13256.</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= 140 RedAO= T EigKep= 3.43D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22.</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">-1140.58088323039</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64975695648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068873726093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.75664226402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106885307539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.75808560147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001443337447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76837627650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010290675026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76871787927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000341602777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76876972029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051841011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76878195880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012238518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76878318725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001228449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903551067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252323414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903581244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903576327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903584608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903584850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903584876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903584877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903584877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.76903584877</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">-1140.76903585</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.137380507771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.139499694683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.138546941441e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   402653184 MDV=   353860726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860726 LenY=   353840685</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=   9870 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">1.63822058e+00 5.87279402e-01 -2.53943827e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006380780 -0.019920067 0.024703144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069685128 -0.017015287 -0.002174192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022070639 0.014976976 -0.005024411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011616040 0.000141192 -0.004811710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007595597 -0.003480241 -0.014264004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004700459 -0.002704555 0.000727243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005053415 0.009946683 0.000333910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005387306 0.000016807 0.007918954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003971049 -0.000492204 0.008490060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032841499 0.019699037 -0.016248359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004028519 0.006938157 0.006913948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003759601 0.000783647 0.000653480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892599 0.002277592 -0.000997673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000476113 0.000204291 -0.001488611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003253046 -0.003893035 -0.002437629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002607435 -0.001139679 -0.002853947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002391443 -0.002249303 -0.001376900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005693012 0.000235856 0.001814998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003366559 -0.003979111 -0.004086065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565906 0.002347847 0.001004343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006634496 -0.002946144 0.001321162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005964403 0.000251541 0.001882260</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069685128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012196771</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">-1140.78391548654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78395883828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043351736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78395261248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006225792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78396051167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007899189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409434465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133832975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409322329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001121358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409469896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001475671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409469422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409478172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409478217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409478226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409478228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78409478229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1140.78409478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.136906564553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.113214247189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.125741435107e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   402653184 MDV=   353860726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860726 LenY=   353840685</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=   9870 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="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-88.129661 -88.064857 -14.032774 -13.992353 -9.970336 -9.944246 -9.934328 -9.932855 -9.931694 -9.886398 -7.729304 -7.666575 -5.752481 -5.746824 -5.740026 -5.688707 -5.685751 -5.676214 -0.867526 -0.819684 -0.747167 -0.715036 -0.671776 -0.632480 -0.597340 -0.575481 -0.509460 -0.491240 -0.476433 -0.428653 -0.416989 -0.414135 -0.408561 -0.374920 -0.373386 -0.351364 -0.340927 -0.339431 -0.332546 -0.314158 -0.309879 -0.301885 -0.289601 -0.222002 -0.200437 -0.189263 -0.180350 -0.101984 -0.052554 0.015114 0.058689 0.084958 0.092587 0.095349 0.115282 0.116057 0.121505 0.130541 0.136778 0.144638 0.150931 0.167230 0.169957 0.184280 0.187013 0.191759 0.199520 0.204869 0.217560 0.221135 0.251226 0.266738 0.293922 0.301630 0.305804 0.315586 0.324234 0.326538 0.351054 0.361247 0.370719 0.378802 0.401228 0.417484 0.423437 0.456014 0.482047 0.488934 0.510449 0.516438 0.547481 0.563641 0.588407 0.597861 0.600809 0.664596 0.699991 0.705112 0.736025 0.769837 0.835073 0.840514 0.850478 0.866567 0.913441 0.939898 0.973455 0.990647 1.002303 1.039727 1.091541 1.098509 1.102611 1.110871 1.132541 1.159157 1.184620 1.223857 1.292757 1.393131 1.444982 1.475543 5.102090 5.105596 5.127392 5.136274 5.168172 5.217384 7.274421 7.412320 22.416530 22.467272 22.536818 22.596702 22.639615 22.649367 31.465497 31.482610 191.488381 191.652013</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">121.096214 121.096244 22.050222 22.049492 15.956180 15.959808 15.958146 15.958640 15.958394 15.956544 18.394527 18.391466 17.455297 17.463099 17.472739 17.451713 17.460300 17.471695 1.690791 1.903608 1.974258 1.463697 2.146327 1.637512 1.730017 1.436257 1.870263 1.330317 1.260979 1.217682 1.289134 1.236969 1.309030 1.309467 1.137857 1.717556 1.098848 1.835718 1.342149 1.238955 1.387567 1.417671 1.558106 1.962590 1.828257 1.858333 1.662645 1.808837 2.416317 2.266859 1.352010 1.410208 1.120027 1.489068 1.292203 1.461927 1.326715 1.349068 1.163521 1.570860 1.476792 1.287349 1.224029 1.057130 1.372758 1.599103 1.515325 1.590493 1.535268 1.084534 1.306147 1.430726 1.342552 1.461865 1.706798 1.497048 1.746080 1.629410 2.021290 2.058908 1.544217 2.523889 2.445614 1.974880 2.283358 2.255666 2.297007 2.072895 2.200176 2.744517 2.358214 2.577902 2.702327 2.366349 2.384277 2.428301 2.556077 2.501008 2.747648 2.526399 2.944171 2.640465 2.802235 2.488719 3.046559 2.977107 2.931581 2.871748 3.073403 3.010234 2.626908 2.578165 2.672997 2.653103 2.737961 2.644578 2.820016 2.875636 3.003640 3.518461 3.101843 3.639779 13.871980 13.855400 13.830347 13.858530 13.930919 13.894239 29.641423 29.725055 57.393634 57.412283 57.412691 57.384217 57.387047 57.385299 80.070203 80.073890 495.007522 495.223981</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.136906564553D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT813.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T15:49:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S N N C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.484480 0.141181 -0.478947 -0.295368 -0.035619 -0.421315 -0.324947 -0.396120 -0.712118 -0.751044 0.226326 0.211075 0.209460 0.222243 0.223190 0.199644 0.215367 0.269118 0.221732 0.247977 0.232027 0.311659</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.94425 -9.93433 -9.93286 -9.93169 -9.88640 -7.72930 -7.66657 -5.75248 -5.74682 -5.74003 -5.68871 -5.68575 -5.67621 -0.86753 -0.81968 -0.74717 -0.71504 -0.67178 -0.63248 -0.59734 -0.57548 -0.50946 -0.49124 -0.47643 -0.42865 -0.41699 -0.41413 -0.40856 -0.37492 -0.37339 -0.35136 -0.34093 -0.33943 -0.33255 -0.31416 -0.30988 -0.30188 -0.28960 -0.22200 -0.20044 -0.18926 -0.18035</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.10198 -0.05255 0.01511 0.05869 0.08496 0.09259 0.09535 0.11528 0.11606 0.12150 0.13054 0.13678 0.14464 0.15093 0.16723 0.16996 0.18428 0.18701 0.19176 0.19952 0.20487 0.21756 0.22113 0.25123 0.26674 0.29392 0.30163 0.30580 0.31559 0.32423 0.32654 0.35105 0.36125 0.37072 0.37880 0.40123 0.41748 0.42344 0.45601 0.48205 0.48893 0.51045 0.51644 0.54748 0.56364 0.58841 0.59786 0.60081 0.66460 0.69999 0.70511 0.73603 0.76984 0.83507 0.84051 0.85048 0.86657 0.91344 0.93990 0.97346 0.99065 1.00230 1.03973 1.09154 1.09851 1.10261 1.11087 1.13254 1.15916 1.18462 1.22386 1.29276 1.39313 1.44498 1.47554 5.10209 5.10560 5.12739 5.13627 5.16817 5.21738 7.27442 7.41232 22.41653 22.46727 22.53682 22.59670 22.63961 22.64937 31.46550 31.48261 191.48838 191.65201</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-88.12966 -88.06486 -14.03277 -13.99235 -9.97034 -9.94425 -9.93433 -9.93286 -9.93169 -9.88640 -7.72930 -7.66657 -5.75248 -5.74682 -5.74003 -5.68871 -5.68575 -5.67621 -0.86753 -0.81968 -0.74717 -0.71504 -0.67178 -0.63248 -0.59734 -0.57548 -0.50946 -0.49124 -0.47643 -0.42865 -0.41699 -0.41413 -0.40856 -0.37492 -0.37339 -0.35136 -0.34093 -0.33943 -0.33255 -0.31416 -0.30988 -0.30188 -0.28960 -0.22200 -0.20044 -0.18926 -0.18035 -0.10198 -0.05255 0.01511 0.05869 0.08496 0.09259 0.09535 0.11528 0.11606 0.12150 0.13054 0.13678 0.14464 0.15093 0.16723 0.16996 0.18428 0.18701 0.19176 0.19952 0.20487 0.21756 0.22113 0.25123 0.26674 0.29392 0.30163 0.30580 0.31559 0.32423 0.32654 0.35105 0.36125 0.37072 0.37880 0.40123 0.41748 0.42344 0.45601 0.48205 0.48893 0.51045 0.51644 0.54748 0.56364 0.58841 0.59786 0.60081 0.66460 0.69999 0.70511 0.73603 0.76984 0.83507 0.84051 0.85048 0.86657 0.91344 0.93990 0.97346 0.99065 1.00230 1.03973 1.09154 1.09851 1.10261 1.11087 1.13254 1.15916 1.18462 1.22386 1.29276 1.39313 1.44498 1.47554 5.10209 5.10560 5.12739 5.13627 5.16817 5.21738 7.27442 7.41232 22.41653 22.46727 22.53682 22.59670 22.63961 22.64937 31.46550 31.48261 191.48838 191.65201</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">0.74115 1.22719 0.97958 1.00633 1.10745 0.83881 1.78853 1.80384 1.79998 0.21266 0.21017 0.21042 0.56937 0.76631 0.72087 0.29208 0.73687 0.59399 0.74106 1.22734 0.97751 1.00992 1.07465 0.89493 1.79140 1.79859 1.80545 0.21252 0.21185 0.21044 0.60296 0.68614 0.78042 0.30732 0.72595 0.84524 1.15972 0.83060 0.84272 0.88260 0.86486 0.94569 1.09284 0.25135 0.21528 0.35139 1.15932 0.83111 0.82978 0.74587 0.93860 0.98344 1.13267 0.14309 0.18281 0.35973 1.17444 0.81408 0.73837 0.53456 0.82249 0.84626 0.89275 0.04091 0.08202 0.09131 1.17434 0.81421 0.73179 0.63494 0.89953 0.85868 0.86769 0.16712 0.11617 0.14904 1.17436 0.81420 0.73663 0.60003 0.91075 0.83890 0.87212 0.13177 0.10200 0.14128 1.17434 0.81425 0.73301 0.62273 0.83832 0.86630 0.92312 0.09908 0.13422 0.18532 1.17423 0.81435 0.72420 0.68833 0.91833 0.90158 0.89375 0.21755 0.19353 0.17534 1.17472 0.81403 0.79696 0.70924 0.92853 0.76404 0.82780 0.09907 0.29965 0.25492 0.51706 0.25161 0.51468 0.27199 0.51183 0.27956 0.51252 0.26641 0.51379 0.26092 0.51064 0.29226 0.51448 0.26706 0.50552 0.21883 0.50941 0.27453 0.50759 0.24590 0.50929 0.26535 0.49918 0.19323</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S N N C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.394405 0.096301 -0.437059 -0.306406 -0.037181 -0.413526 -0.322019 -0.390682 -0.701209 -0.668970 0.231328 0.213327 0.208605 0.221069 0.225290 0.197102 0.218457 0.275649 0.216059 0.246510 0.225365 0.307587</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">1.89005057e+00 5.38634101e-01 -5.31190810e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.8040 1.3691 -0.1350</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9971</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.6891 -72.2699 -76.0474</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6673 -5.4508 1.2563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6870 6.7323 2.9547 -0.6673 -5.4508 1.2563</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">208.9323 37.3824 10.2153 52.2585 27.0403 5.3433 47.3789 11.3482 3.8891 0.5600</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2970.9885 -592.7697 -366.9273 -178.2111 -233.5778 -169.0641 -0.9633 -141.6085 -10.0022 -539.0714 -546.3200 -157.1261 -1.9927 -45.3623 -58.1760</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">-1140.7840948</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.866E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.066E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.2020208,5.0052755,2.1967452,-0.4961551,-4.0525568,0.9340456</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12N2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8900506 0.5386341 -0.0531191</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="-1.70175542"
                        y3="-0.73956937"
                        z3="0.62793662">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000328138 -0.000026098 -0.000080250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000293045 -0.000079583 -0.000026538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000145185 0.000082227 -0.000186298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000055033 -0.000110787 0.000161766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000062322 -0.000075223 0.000011878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000069746 -0.000003141 -0.000070247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000059056 0.000098799 0.000048205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000098392 -0.000018458 0.000062233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007591 0.000060506 -0.000019470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000574485 0.000026395 0.000175588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020124 0.000000574 -0.000044069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031962 -0.000022216 0.000018480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016614 0.000004091 -0.000020784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004833 -0.000000480 -0.000014872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016475 0.000007445 0.000005660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020834 0.000000977 0.000009179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019570 0.000007170 0.000021382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000024193 0.000037572 -0.000060967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015554 -0.000001065 -0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013520 0.000001413 0.000039398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006485 -0.000000591 -0.000009887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000093607 0.000010474 -0.000020384</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.39432529"
                        y3="-0.53836763"
                        z3="-0.86418898"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.14744724"
                        y3="0.07995195"
                        z3="0.04910763"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.53212487"
                        y3="0.94561979"
                        z3="-0.06510525"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.91692214"
                        y3="-0.91199213"
                        z3="-0.34748025"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.04480458"
                        y3="-0.0740988"
                        z3="-1.01405719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3290984"
                        y3="1.12886951"
                        z3="1.00267066"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4733906"
                        y3="1.90240506"
                        z3="0.31167933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.45252996"
                        y3="-1.80311901"
                        z3="0.79712824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.77050412"
                        y3="-0.17711617"
                        z3="-0.71209669"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.46172858"
                        y3="-1.5508579"
                        z3="-1.1273926"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.87627946"
                        y3="-0.74871708"
                        z3="-1.28727663"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.62941862"
                        y3="0.37153131"
                        z3="-1.95014948"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.69818558"
                        y3="0.70901953"
                        z3="1.96213511"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.51263908"
                        y3="1.80992408"
                        z3="1.21497506"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.04428216"
                        y3="2.44407961"
                        z3="-0.56655944"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.88191658"
                        y3="2.64843639"
                        z3="1.01734425"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40573146"
                        y3="1.39446006"
                        z3="-0.36154755"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0993564"
                        y3="-2.59815489"
                        z3="0.38236862"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.05421536"
                        y3="-1.21212573"
                        z3="1.50748878"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.62279593"
                        y3="-2.29508116"
                        z3="1.33727769"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.19051055"
                        y3="0.44200059"
                        z3="-1.41575692"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.20759999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N2S2/c1-6-4-7-2-3-8(6)10-5-9/h5-7H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,10,5,4,3,2,1/CRV:5.3,9.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s4s7;s5;s1s2;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207978</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H12N2S2)]</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="-1.70176"
                        y3="-0.73957"
                        z3="0.62794"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.39433"
                        y3="-0.53837"
                        z3="-0.86419"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.14745"
                        y3="0.07995"
                        z3="0.04911"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.53213"
                        y3="0.94562"
                        z3="-0.06511"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.91692"
                        y3="-0.91199"
                        z3="-0.34748"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.04481"
                        y3="-0.0741"
                        z3="-1.01406"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3291"
                        y3="1.12887"
                        z3="1.00267"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47339"
                        y3="1.90241"
                        z3="0.31168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.45253"
                        y3="-1.80312"
                        z3="0.79713"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7705"
                        y3="-0.17712"
                        z3="-0.7121"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.46173"
                        y3="-1.55086"
                        z3="-1.12739"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.87628"
                        y3="-0.74872"
                        z3="-1.28728"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.62942"
                        y3="0.37153"
                        z3="-1.95015"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.69819"
                        y3="0.70902"
                        z3="1.96214"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.51264"
                        y3="1.80992"
                        z3="1.21498"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.04428"
                        y3="2.44408"
                        z3="-0.56656"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.88192"
                        y3="2.64844"
                        z3="1.01734"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40573"
                        y3="1.39446"
                        z3="-0.36155"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.09936"
                        y3="-2.59816"
                        z3="0.38237"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.05422"
                        y3="-1.21213"
                        z3="1.50749"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.6228"
                        y3="-2.29508"
                        z3="1.33728"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.19051"
                        y3="0.4420"
                        z3="-1.41576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 N 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.20759999999996</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/C6H12N2S2/c1-6-4-7-2-3-8(6)10-5-9/h5-7H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,10,5,4,3,2,1/CRV:5.3,9.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s4s7;s5;s1s2;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;/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-28914.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=000207978-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">000207978</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">31.9720718 31.9720718 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000610 0.000145 0.074922 0.019661</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">-5.074157e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">709.7821605460</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-1.701755"
                                 y3="-0.739569"
                                 z3="0.627937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.394325"
                                 y3="-0.538368"
                                 z3="-0.864189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.147447"
                                 y3="0.079952"
                                 z3="0.049108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.532125"
                                 y3="0.94562"
                                 z3="-0.065105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.916922"
                                 y3="-0.911992"
                                 z3="-0.34748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.044805"
                                 y3="-0.074099"
                                 z3="-1.014057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.329098"
                                 y3="1.12887"
                                 z3="1.002671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.473391"
                                 y3="1.902405"
                                 z3="0.311679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.45253"
                                 y3="-1.803119"
                                 z3="0.797128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.770504"
                                 y3="-0.177116"
                                 z3="-0.712097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.461729"
                                 y3="-1.550858"
                                 z3="-1.127393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.876279"
                                 y3="-0.748717"
                                 z3="-1.287277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.629419"
                                 y3="0.371531"
                                 z3="-1.950149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.698186"
                                 y3="0.70902"
                                 z3="1.962135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.512639"
                                 y3="1.809924"
                                 z3="1.214975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.044282"
                                 y3="2.44408"
                                 z3="-0.566559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.881917"
                                 y3="2.648436"
                                 z3="1.017344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.405731"
                                 y3="1.39446"
                                 z3="-0.361548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.099356"
                                 y3="-2.598155"
                                 z3="0.382369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.054215"
                                 y3="-1.212126"
                                 z3="1.507489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.622796"
                                 y3="-2.295081"
                                 z3="1.337278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.190511"
                                 y3="0.442001"
                                 z3="-1.415757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.20759999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2S2/c1-6-4-7-2-3-8(6)10-5-9/h5-7H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,10,5,4,3,2,1/CRV:5.3,9.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s4s7;s5;s1s2;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.084940 0.000000 1.850008 4.387756 0.000000 4.609328 7.128567 2.818250 0.000000 2.799757 5.349386 1.508017 2.477769 0.000000 4.144358 6.457585 2.441315 1.475743 1.555156 0.000000 2.784933 5.345613 1.495529 2.455006 2.516657 2.908260 0.000000 4.142656 6.462981 2.453038 1.475914 2.943634 2.447582 1.544420 0.000000 3.333058 6.208485 2.581747 3.076449 1.546322 2.573070 3.146571 3.737246 0.000000 1.803959 1.670458 2.743346 5.458664 3.777578 4.825867 3.775389 4.835615 4.770290 0.000000 2.901730 4.967461 2.101140 3.412828 1.106171 2.167900 3.425742 3.875489 2.179244 3.536519 0.000000 4.962512 7.285941 3.408157 2.117292 2.179210 1.105037 3.906063 3.399000 2.735611 5.704710 2.549322 0.000000 4.356351 6.188111 2.690595 2.167452 2.173392 1.116871 3.314143 2.735651 3.508265 4.603597 2.394996 1.802502 0.000000 3.104547 5.956320 2.184146 2.743905 2.830167 3.359223 1.110437 2.179247 2.870038 4.468620 3.835120 4.174657 4.035723 0.000000 2.873765 4.990479 2.117880 3.414120 3.448730 3.880547 1.103372 2.183761 4.134074 3.572099 4.210812 4.928760 4.083552 1.798982 0.000000 4.370716 6.209833 2.718155 2.170372 3.365626 2.746366 2.168813 1.117519 4.479398 4.630814 4.075958 3.750947 2.559720 3.086180 2.449494 0.000000 4.947011 7.286089 3.413636 2.119917 3.933269 3.400782 2.172681 1.105178 4.477634 5.711369 4.924520 4.223823 3.748875 2.460728 2.544810 1.803370 0.000000 5.623128 8.051667 3.810727 1.025926 3.393242 2.105838 3.375989 2.108360 3.921994 6.382681 4.234214 2.393847 2.593322 3.633198 4.244014 2.592330 2.407448 0.000000 4.238289 6.925642 3.511616 3.598036 2.184943 2.885107 4.172446 4.544433 1.105663 5.547506 2.461307 2.609933 3.805327 3.923818 5.191041 5.238108 5.289347 4.266263 0.000000 3.886416 6.903801 2.940010 2.712438 2.196458 2.766476 2.951463 3.386388 1.102683 5.410704 3.097314 2.949789 3.826706 2.395061 3.975813 4.323133 3.895365 3.480544 1.785780 0.000000 2.885536 5.753608 2.809526 4.014269 2.199512 3.533220 3.452776 4.403891 1.105553 4.494463 2.579615 3.789158 4.351010 3.069324 4.260896 5.124636 5.111370 4.923764 1.784358 1.802976 0.000000 2.410742 2.474297 2.539886 4.937731 3.553963 4.285513 3.559356 4.305925 4.817590 1.102196 3.330018 5.206407 3.857772 4.452642 3.406937 3.897864 5.231922 5.773773 5.556866 5.412874 4.794321 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12N2S2</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="-1.216329"
                                 y3="0.492075"
                                 z3="-0.749666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.987003"
                                 y3="-0.245095"
                                 z3="0.389107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.377038"
                                 y3="-0.140531"
                                 z3="-0.054308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.131887"
                                 y3="-0.608395"
                                 z3="0.312358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2237"
                                 y3="0.95528"
                                 z3="0.54275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.391961"
                                 y3="0.233344"
                                 z3="1.272464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.111471"
                                 y3="-1.012166"
                                 z3="-1.022537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.283117"
                                 y3="-1.670646"
                                 z3="-0.261692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.731131"
                                 y3="2.02046"
                                 z3="-0.456758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.319717"
                                 y3="-0.346761"
                                 z3="0.404959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.593245"
                                 y3="1.442897"
                                 z3="1.309804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.07304"
                                 y3="0.994139"
                                 z3="1.694872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.954643"
                                 y3="-0.355687"
                                 z3="2.114602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.509879"
                                 y3="-0.453121"
                                 z3="-1.895355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.414845"
                                 y3="-1.786606"
                                 z3="-1.386382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.853599"
                                 y3="-2.350751"
                                 z3="0.514079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.876717"
                                 y3="-2.277711"
                                 z3="-0.969173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.028668"
                                 y3="-0.949613"
                                 z3="0.675507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.19691"
                                 y3="2.859105"
                                 z3="0.092984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.490473"
                                 y3="1.594964"
                                 z3="-1.13371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.896575"
                                 y3="2.433785"
                                 z3="-1.052514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.727744"
                                 y3="-0.937658"
                                 z3="1.122764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.20759999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2S2/c1-6-4-7-2-3-8(6)10-5-9/h5-7H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,10,5,4,3,2,1/CRV:5.3,9.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s4s7;s5;s1s2;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0711123 0.4588055 0.4299459</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= 4278 NPrTT= 20344 LenC2= 3970 LenP2D= 13256.</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= 140 RedAO= T EigKep= 3.43D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22.</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">-1140.59231338555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.55059852113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041714864421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.49499003913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055608482004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.69097720109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195987161958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.72420268185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033225480769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.77421586620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050013184348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78129083185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007074965646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78351036989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002219538040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78382529353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314923640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78395166263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126369105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78396791480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016252162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78397812153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010206732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78406629687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088175338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78406651260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78406629722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000215385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78406655927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78406657716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78406657780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78406657783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.78406657784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1140.78406658</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.136906461895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.113214142836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.125741453818e+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=50194231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79306 IEndB=       79306 NGot=   402653184 MDV=   353860494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860494 LenY=   353840453</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=   9870 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652820 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=50121511.</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= 9870 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 4.46D+02 1.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 2.50D+02 4.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 1.42D+00 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 1.95D-03 9.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 2.46D-07 5.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 1.47D-11 3.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 1.65D-15 8.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 306 with 69 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 118.01 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">180.910 2.747 89.002 -6.658 -2.271 84.126</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">356.574 12.140 142.580 -29.634 -14.170 150.888</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">PT698.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T15:52:55.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-88.12967 -88.06486 -14.03277 -13.99235 -9.97034 -9.94424 -9.93433 -9.93286 -9.93169 -9.88640 -7.72931 -7.66658 -5.75249 -5.74683 -5.74003 -5.68871 -5.68576 -5.67622 -0.86753 -0.81968 -0.74717 -0.71503 -0.67178 -0.63248 -0.59734 -0.57548 -0.50946 -0.49124 -0.47644 -0.42865 -0.41698 -0.41413 -0.40856 -0.37492 -0.37338 -0.35137 -0.34092 -0.33943 -0.33254 -0.31415 -0.30988 -0.30189 -0.28960 -0.22201 -0.20043 -0.18926 -0.18035</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.10199 -0.05257 0.01511 0.05869 0.08496 0.09259 0.09537 0.11528 0.11606 0.12151 0.13054 0.13678 0.14465 0.15093 0.16723 0.16996 0.18429 0.18702 0.19177 0.19952 0.20487 0.21755 0.22115 0.25124 0.26674 0.29392 0.30165 0.30581 0.31562 0.32424 0.32654 0.35105 0.36124 0.37071 0.37881 0.40123 0.41749 0.42343 0.45601 0.48205 0.48894 0.51043 0.51643 0.54749 0.56364 0.58842 0.59785 0.60080 0.66452 0.70000 0.70513 0.73599 0.76984 0.83502 0.84050 0.85047 0.86658 0.91344 0.93990 0.97346 0.99067 1.00229 1.03972 1.09155 1.09852 1.10262 1.11088 1.13253 1.15916 1.18463 1.22387 1.29278 1.39314 1.44499 1.47553 5.10209 5.10559 5.12737 5.13629 5.16817 5.21739 7.27442 7.41231 22.41653 22.46728 22.53682 22.59671 22.63962 22.64937 31.46550 31.48261 191.48837 191.65201</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S N N C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.394354 0.096303 -0.437282 -0.306552 -0.036986 -0.413441 -0.321766 -0.390657 -0.701203 -0.668888 0.231283 0.213301 0.208571 0.221021 0.225252 0.197106 0.218428 0.275676 0.216045 0.246492 0.225363 0.307581</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S S N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.394354 0.096303 -0.437282 -0.030876 0.194296 0.008430 0.124507 0.024878 -0.013304 -0.361307</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">1.93467204e+00 -2.56624572e-01 2.37077703e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.80910087e+02 2.74734152e+00 8.90018192e+01 -6.65754581e+00 -2.27148809e+00 8.41260823e+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">-24.3712 -12.3983 0.0021 0.0032 0.0041 7.2199 33.4278 61.4737 136.6911</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">30.5248 61.2629 136.6577 160.5818 189.2967 206.7619 219.6490 247.6933 280.1616 320.2356 374.0921 382.7761 456.1241 478.8434 533.1066 617.8558 697.7477 724.1029 782.4686 820.2901 865.5377 879.4992 890.0453 952.8070 989.3863 1006.3375 1058.7753 1070.0305 1073.2696 1112.8999 1123.8201 1173.4924 1219.6188 1228.2451 1237.6251 1270.9247 1291.0432 1321.0968 1334.8328 1345.7177 1367.6062 1381.5643 1437.1510 1452.6480 1460.7112 1462.9768 1468.2120 1489.1600 2881.4096 2887.6965 2958.8734 2983.6557 3019.1706 3044.2732 3047.3732 3067.6787 3072.0272 3073.2725 3101.3437 3481.8582</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.7587 5.0209 2.8257 3.0503 3.5415 1.1628 3.2805 5.2891 4.4786 2.3078 3.2338 3.1415 2.9012 1.9291 3.3057 2.2638 4.8727 2.2518 3.5164 1.3817 2.8100 2.5625 1.6675 1.9127 1.7486 4.3384 2.0404 2.2128 1.7911 2.3593 2.0196 3.4793 1.1719 1.2234 1.4263 1.2596 1.3550 1.2788 1.2579 1.2853 1.2495 1.3414 1.3228 1.0781 1.0800 1.0716 1.0821 1.0581 1.0704 1.0691 1.0657 1.0364 1.0858 1.0899 1.0918 1.0961 1.0888 1.0986 1.0996 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0037 0.0111 0.0311 0.0463 0.0748 0.0293 0.0933 0.1912 0.2071 0.1394 0.2666 0.2712 0.3556 0.2606 0.5535 0.5092 1.3977 0.6956 1.2685 0.5478 1.2403 1.1678 0.7783 1.0231 1.0085 2.5886 1.3477 1.4927 1.2156 1.7216 1.5028 2.8230 1.0270 1.0874 1.2871 1.1988 1.3306 1.3150 1.3205 1.3714 1.3770 1.5085 1.6097 1.3404 1.3577 1.3513 1.3743 1.3825 5.2363 5.2523 5.4971 5.4357 5.8312 5.9512 5.9737 6.0773 6.0540 6.1137 6.2315 7.6839</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.0538 0.6283 0.4076 2.1798 4.7230 0.1327 1.7744 0.8751 3.7658 1.2807 6.0696 1.7973 25.1994 59.7890 32.8090 41.6204 74.6440 6.3715 1.8689 42.2661 5.3337 2.8538 6.6171 0.8904 20.9494 208.9856 9.4075 12.0645 4.6372 7.2631 18.2118 22.3130 7.3379 46.4037 10.6715 4.8194 3.7358 12.2515 16.6131 2.7186 37.5049 5.6035 4.9229 1.5718 17.6916 18.4287 4.9988 1.9936 69.3316 115.4504 58.2545 23.4863 22.7149 45.9247 30.4122 28.3707 5.5205 36.6800 19.8193 0.1919</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 -0.19 -0.16 0.02 0.19 0.13 0.01 -0.11 -0.09 0.02 0.09 0.07 -0.12 -0.08 0.04 -0.12 -0.04 0.07 0.15 0.02 -0.11 0.15 0.06 -0.07 -0.14 0.02 0.14 0.01 0.02 0.01 -0.22 -0.18 0.02 -0.21 -0.01 0.18 -0.14 -0.14 0.00 0.16 0.12 -0.04 0.24 -0.01 -0.21 0.16 -0.04 -0.16 0.25 0.17 -0.08 0.02 0.14 0.11 -0.23 0.02 0.22 -0.07 0.12 0.16 -0.13 0.00 0.12 0.01 0.04 0.02 -0.02 0.07 -0.11 0.08 -0.11 0.14 -0.01 0.10 -0.15 -0.11 -0.09 0.17 -0.02 0.05 -0.07 -0.16 -0.03 0.08 0.02 0.08 -0.09 -0.12 -0.02 0.04 0.17 0.00 -0.03 0.09 0.00 -0.03 -0.08 0.11 -0.15 -0.15 -0.08 0.15 -0.31 0.01 0.03 0.15 0.07 -0.04 0.01 0.14 -0.19 -0.27 0.00 -0.04 -0.07 -0.04 0.10 -0.19 -0.17 0.28 0.13 0.00 0.02 0.25 -0.05 0.10 0.27 0.02 -0.16 0.20 0.03 -0.10 -0.04 -0.03 0.09 -0.07 0.03 -0.02 0.01 -0.02 0.02 0.02 0.05 0.06 0.02 0.01 -0.03 -0.04 0.00 0.05 0.05 0.08 -0.05 0.08 0.08 -0.10 0.16 -0.13 -0.12 -0.07 -0.07 0.03 0.01 0.11 -0.11 -0.07 -0.02 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                        y3="-0.739569"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000068199 -0.000088837 0.000109370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000044067 0.000007607 -0.000011096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000026869 0.000020277 -0.000021527</array>
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                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.394325"
                        y3="-0.538368"
                        z3="-0.864189"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.147447"
                        y3="0.079952"
                        z3="0.049108"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.532125"
                        y3="0.94562"
                        z3="-0.065105"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.916922"
                        y3="-0.911992"
                        z3="-0.34748"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.044805"
                        y3="-0.074099"
                        z3="-1.014057"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.329098"
                        y3="1.12887"
                        z3="1.002671"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.473391"
                        y3="1.902405"
                        z3="0.311679"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.45253"
                        y3="-1.803119"
                        z3="0.797128"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.770504"
                        y3="-0.177116"
                        z3="-0.712097"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.461729"
                        y3="-1.550858"
                        z3="-1.127393"/>
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                        id="a12"
                        x3="2.876279"
                        y3="-0.748717"
                        z3="-1.287277"/>
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                        id="a13"
                        x3="1.629419"
                        y3="0.371531"
                        z3="-1.950149"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.698186"
                        y3="0.70902"
                        z3="1.962135"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.512639"
                        y3="1.809924"
                        z3="1.214975"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.044282"
                        y3="2.44408"
                        z3="-0.566559"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.881917"
                        y3="2.648436"
                        z3="1.017344"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.405731"
                        y3="1.39446"
                        z3="-0.361548"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.099356"
                        y3="-2.598155"
                        z3="0.382369"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.054215"
                        y3="-1.212126"
                        z3="1.507489"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.622796"
                        y3="-2.295081"
                        z3="1.337278"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.190511"
                        y3="0.442001"
                        z3="-1.415757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.20759999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N2S2/c1-6-4-7-2-3-8(6)10-5-9/h5-7H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,10,5,4,3,2,1/CRV:5.3,9.1/rA:22SS1NNCCCCCC3HHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s4s7;s5;s1s2;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
