<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292000</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-Apr-2018</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="2.0105"
                        y3="2.58101"
                        z3="-0.83073"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.28891"
                        y3="0.13127"
                        z3="1.92701"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.41677"
                        y3="1.52454"
                        z3="-0.73863"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.37727"
                        y3="0.44307"
                        z3="-0.54268"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.01401"
                        y3="2.89145"
                        z3="-0.88557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9223"
                        y3="1.3309"
                        z3="-0.65837"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4630"
                        y3="-0.03328"
                        z3="-0.48088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.52032"
                        y3="-0.13764"
                        z3="0.72199"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.45981"
                        y3="-1.16454"
                        z3="0.90411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.15491"
                        y3="0.02516"
                        z3="-1.63363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.22075"
                        y3="3.54733"
                        z3="0.47475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.71801"
                        y3="-0.56409"
                        z3="0.79718"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.24677"
                        y3="-1.58522"
                        z3="-0.1806"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.09015"
                        y3="-0.99359"
                        z3="-1.43675"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.79591"
                        y3="-0.8082"
                        z3="-1.60298"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6217"
                        y3="-1.78933"
                        z3="2.25015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.29334"
                        y3="-1.82946"
                        z3="0.96925"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.36408"
                        y3="-2.07426"
                        z3="-1.44237"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.61187"
                        y3="-2.58296"
                        z3="-0.16146"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.30444"
                        y3="0.99292"
                        z3="2.51039"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.3468"
                        y3="3.51999"
                        z3="-1.52618"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.98225"
                        y3="2.7906"
                        z3="-1.42523"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.89007"
                        y3="0.19364"
                        z3="1.5547"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.02738"
                        y3="0.47727"
                        z3="-2.61443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.68946"
                        y3="4.5323"
                        z3="0.36547"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.85634"
                        y3="2.9429"
                        z3="1.13268"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.26257"
                        y3="3.70064"
                        z3="0.99398"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.97973"
                        y3="-2.3780"
                        z3="-0.04485"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.70138"
                        y3="-1.3316"
                        z3="-2.27378"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.61678"
                        y3="-0.41168"
                        z3="-2.60382"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.10073"
                        y3="-2.77594"
                        z3="2.2058"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.65397"
                        y3="-1.92471"
                        z3="2.7567"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.23983"
                        y3="-1.15602"
                        z3="2.90419"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.47363"
                        y3="-2.20697"
                        z3="1.97304"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.61996"
                        y3="-2.66607"
                        z3="-2.31969"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.05736"
                        y3="-3.57094"
                        z3="-0.04609"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.75803"
                        y3="1.47235"
                        z3="3.32926"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.64253"
                        y3="1.73094"
                        z3="1.77172"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.13461"
                        y3="0.38672"
                        z3="2.88016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C17H19NOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.2529999999999</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/C17H19NOS/c1-4-18(14-9-7-8-13(2)12-14)17(20)15-10-5-6-11-16(15)19-3/h5-12H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,20,5,18,19,14,13,10,15,17,8,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39S1ONC3CC3C3C3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s8;s4;s5;s2s7;s9;s10s13;s7;s9;s12;s15;s17s18;s2;s5;s5;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/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-22656.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=000292000.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">000292000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">6 12 20 4 5 6 8 10 11 21 22 7 12 15 9 23 13 16 14 24 25 26 27 17 14 28 29 18 30 31 32 33 19 34 19 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.6663 1.3943 1.454 1.4596 1.4989 1.3554 1.3989 1.4034 1.5243 1.1183 1.1131 1.4781 1.4072 1.4037 1.4037 1.0956 1.4046 1.4928 1.3969 1.0875 1.0963 1.0964 1.1006 1.4006 1.3973 1.0882 1.0902 1.397 1.0913 1.0977 1.1006 1.1004 1.3956 1.0875 1.4003 1.0888 1.0899 1.095 1.0975 1.0924</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 4 4 5 3 3 8 3 3 3 11 11 21 1 1 3 6 6 12 4 4 9 8 8 13 4 4 14 5 5 5 25 25 26 2 2 7 9 9 14 10 10 13 7 7 18 9 9 9 31 31 32 12 12 19 15 15 19 17 17 18 2 2 2 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">20 5 6 6 8 10 10 11 21 22 21 22 22 3 7 7 12 15 15 9 23 23 13 16 16 14 24 24 25 26 27 26 27 27 7 17 17 14 28 28 13 29 29 18 30 30 31 32 33 32 33 33 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">113.9359 115.2541 122.4334 121.9886 119.7497 118.7441 121.4978 111.0361 109.3281 108.15 110.5061 110.7139 106.9889 122.1328 117.7698 120.0244 121.566 120.0168 118.3463 119.3023 120.1816 120.5045 119.5975 119.7208 120.6792 118.5939 120.8182 120.5856 110.8324 112.1444 111.2782 107.895 107.1037 107.361 119.4759 118.5158 121.7892 120.307 119.9499 119.7427 120.6997 119.5572 119.7429 120.3226 119.5771 120.0978 112.7744 111.7847 110.8528 106.9622 107.2274 106.926 118.8152 119.6771 121.5054 120.422 119.7071 119.8701 120.3034 119.7985 119.898 102.1804 110.0968 109.7386 111.261 111.6565 111.5222</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">20 20 12 12 12 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 10 10 3 3 8 8 3 3 3 21 21 21 22 22 22 1 1 3 3 6 6 15 15 6 6 12 12 4 4 23 23 8 8 16 16 8 8 8 13 13 13 4 4 24 24 2 2 7 7 9 9 28 28 7 7 30 30 12 12 34 34 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">12 12 20 20 20 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 15 15 15 15 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">7 17 37 38 39 8 10 8 10 11 21 22 11 21 22 1 7 1 7 9 23 9 23 14 24 14 24 25 26 27 25 26 27 25 26 27 12 15 12 15 2 17 2 17 18 30 18 30 13 16 13 16 14 28 14 28 31 32 33 31 32 33 13 29 13 29 19 34 19 34 10 29 10 29 19 35 19 35 18 36 18 36 17 36 17 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-94.8881 90.3929 177.128 58.8339 -64.2808 -105.8703 73.0947 67.7098 -113.3252 87.0531 -150.7636 -34.6067 -86.5584 35.6249 151.7818 -177.8212 5.3562 -4.6691 178.5084 179.1328 -2.0991 0.1972 178.9652 -178.8601 1.6876 0.086 -179.3663 -178.0428 -57.3922 62.8869 60.4613 -178.8881 -58.6091 -57.8942 62.7564 -176.9646 91.1162 -85.7717 -91.9246 91.1874 8.7545 -176.7053 -174.3072 0.233 177.0746 -2.3534 0.0873 -179.3406 -0.4778 -179.9045 -179.2418 1.3315 0.4817 -179.7474 179.9028 -0.3264 -160.0098 -39.4436 79.7487 20.5698 141.1361 -99.6717 -0.0863 -179.8958 179.3673 -0.4422 174.1601 -5.2907 -0.4307 -179.8815 -0.1976 179.6116 -179.9689 -0.1597 -0.2037 -179.8956 179.2213 -0.4707 0.3087 -179.815 179.749 -0.3747 0.0019 -179.8742 179.6934 -0.1828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">203</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 12125 LenP2D= 38782.</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= 246 RedAO= T EigKep= 5.51D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 13 out of a maximum of 203</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="111">0.00185 0.00309 0.00441 0.00445 0.00992 0.01065 0.01311 0.01528 0.01565 0.01739 0.01916 0.02033 0.02043 0.02069 0.02077 0.02082 0.02088 0.02093 0.02103 0.02114 0.02114 0.02118 0.02126 0.02132 0.02216 0.02808 0.04118 0.04465 0.04669 0.05139 0.05614 0.05786 0.07194 0.07294 0.09160 0.10095 0.10627 0.12720 0.14780 0.15730 0.15955 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16007 0.16008 0.16014 0.16039 0.16081 0.16224 0.16563 0.20899 0.21992 0.22084 0.22316 0.22587 0.23502 0.23534 0.24545 0.24713 0.24841 0.24931 0.25038 0.25193 0.26104 0.29131 0.30768 0.31927 0.32308 0.32705 0.33171 0.33617 0.33623 0.33659 0.33937 0.33973 0.34073 0.34126 0.34181 0.34259 0.34545 0.34658 0.34768 0.34803 0.34862 0.34965 0.35011 0.35089 0.35110 0.36181 0.39076 0.40213 0.41037 0.41587 0.41680 0.42473 0.43196 0.45004 0.45114 0.45196 0.45521 0.45761 0.45971 0.46055 0.46243 0.54636 0.59092</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.88121014D-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">0.00208552 0.00000465 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000354 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">3.25541 2.67758 2.79263 2.75095 2.82119 2.60210 2.67054 2.67465 2.91335 2.08643 2.08594 2.84051 2.68029 2.67985 2.67939 2.07214 2.67935 2.87014 2.66541 2.07032 2.08845 2.08727 2.08412 2.66859 2.67284 2.07217 2.07038 2.66748 2.07031 2.08565 2.08715 2.09226 2.66900 2.07067 2.67368 2.06964 2.07047 2.08008 2.08961 2.09263 2.01333 2.03318 2.13541 2.10422 2.09207 2.08659 2.10412 1.95374 1.87111 1.87727 1.91979 1.93152 1.90870 2.16104 2.06871 2.05067 2.10878 2.10124 2.07074 2.10334 2.08179 2.09802 2.07072 2.09708 2.11525 2.07955 2.09702 2.10632 1.91637 1.94153 1.92070 1.89017 1.89156 1.90255 2.05986 2.10835 2.11147 2.10753 2.08499 2.09066 2.10100 2.08924 2.09284 2.10622 2.07848 2.09813 1.94625 1.94094 1.93847 1.88896 1.87652 1.86953 2.08979 2.08322 2.10979 2.09458 2.09132 2.09728 2.09308 2.09190 2.09811 1.84385 1.91250 1.93995 1.92682 1.91681 1.92263 -1.95832 1.27215 -3.06953 1.13790 -0.99124 -1.99780 1.11343 0.99018 -2.18177 1.44507 -2.73134 -0.68030 -1.54583 0.56094 2.61198 -2.96211 0.26068 0.01976 -3.04063 3.12740 -0.02417 0.01648 -3.13509 -3.11893 0.04863 -0.00792 -3.12354 -3.13084 -1.03879 1.07165 1.07408 -3.11706 -1.00662 -1.03692 1.05513 -3.11762 1.31156 -1.75424 -1.90681 1.31057 0.19407 -3.03657 -3.02202 0.03054 3.03500 -0.07810 -0.03243 3.13765 -0.01319 -3.13699 3.13848 0.01468 0.00170 3.14042 3.12530 -0.01917 -2.84713 -0.73695 1.34338 0.31272 2.42291 -1.77996 -0.00359 -3.12979 3.11189 -0.01431 3.04146 -0.07064 -0.00862 -3.12072 0.00670 3.13287 -3.13201 -0.00585 0.01254 -3.12737 3.12532 -0.01459 -0.01192 -3.13876 3.09972 -0.02712 0.00998 3.13677 -3.13329 -0.00651</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="193">-0.00001 0.00016 0.00012 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00012 0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="193">0.00006 0.00000 -0.00019 -0.00012 0.00009 -0.00004 -0.00001 0.00002 0.00029 0.00000 -0.00002 -0.00004 0.00006 -0.00020 -0.00005 -0.00001 -0.00010 0.00005 -0.00010 -0.00002 -0.00004 -0.00005 -0.00006 -0.00004 -0.00004 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 -0.00004 -0.00007 -0.00007 -0.00002 -0.00008 -0.00003 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 -0.00003 0.00004 0.00014 0.00000 -0.00001 0.00000 -0.00016 0.00003 -0.00006 -0.00011 -0.00012 0.00045 0.00003 -0.00025 0.00025 -0.00047 0.00036 0.00009 -0.00003 -0.00011 0.00014 0.00000 0.00004 -0.00003 0.00001 -0.00017 0.00016 -0.00012 -0.00006 -0.00014 0.00003 0.00014 0.00016 -0.00021 0.00026 -0.00003 0.00006 -0.00001 -0.00005 -0.00004 0.00010 -0.00006 -0.00006 0.00002 0.00004 -0.00010 -0.00011 -0.00011 0.00013 0.00013 0.00008 -0.00006 0.00015 -0.00008 0.00002 -0.00002 0.00000 0.00006 -0.00006 0.00000 0.00012 0.00007 0.00020 -0.00010 -0.00016 -0.00010 -0.00252 -0.00272 -0.00004 -0.00002 -0.00006 0.00049 0.00038 0.00154 0.00144 0.00113 0.00092 0.00142 0.00010 -0.00011 0.00039 -0.00083 -0.00130 0.00026 -0.00022 0.00000 0.00004 0.00010 0.00014 -0.00001 0.00003 -0.00012 -0.00008 -0.00023 -0.00031 -0.00024 -0.00009 -0.00017 -0.00010 -0.00050 -0.00058 -0.00051 0.00049 0.00075 0.00095 0.00121 -0.00030 -0.00007 -0.00054 -0.00032 0.00002 -0.00004 0.00030 0.00024 -0.00008 -0.00009 -0.00012 -0.00013 0.00007 0.00010 0.00009 0.00011 -0.00236 -0.00234 -0.00238 -0.00237 -0.00236 -0.00240 0.00011 0.00000 0.00007 -0.00005 0.00034 0.00036 0.00013 0.00016 -0.00009 0.00003 -0.00012 0.00000 -0.00009 -0.00003 -0.00003 0.00003 0.00009 -0.00003 0.00006 -0.00005 -0.00010 0.00001 -0.00016 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="193">-0.00001 0.00011 0.00005 0.00001 -0.00002 -0.00013 0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00006 -0.00001 0.00002 0.00007 0.00001 0.00000 0.00005 0.00001 0.00010 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00004 0.00011 -0.00002 0.00004 -0.00003 0.00014 -0.00018 0.00004 0.00001 0.00006 -0.00007 0.00001 0.00001 -0.00002 0.00003 -0.00007 0.00004 0.00000 0.00005 -0.00005 -0.00002 -0.00005 -0.00001 0.00009 -0.00003 0.00001 -0.00034 0.00024 0.00010 -0.00006 0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00005 -0.00007 0.00005 0.00000 0.00006 -0.00008 0.00005 -0.00008 -0.00007 0.00016 -0.00009 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00013 -0.00007 0.00005 -0.00001 0.00005 0.00009 -0.00150 -0.00158 -0.00007 0.00005 -0.00006 0.00007 0.00024 0.00007 0.00025 0.00076 0.00067 0.00067 0.00075 0.00067 0.00067 -0.00050 -0.00040 -0.00049 -0.00039 0.00010 0.00018 -0.00008 0.00001 -0.00005 -0.00011 0.00012 0.00006 -0.00038 -0.00031 -0.00033 -0.00028 -0.00021 -0.00023 -0.00026 -0.00018 -0.00021 -0.00018 -0.00013 -0.00026 -0.00021 0.00035 0.00043 0.00031 0.00039 -0.00037 -0.00025 -0.00032 -0.00020 0.00003 -0.00012 -0.00006 -0.00021 -0.00003 -0.00001 0.00013 0.00014 -0.00298 -0.00305 -0.00311 -0.00313 -0.00321 -0.00327 -0.00012 -0.00008 -0.00006 -0.00002 -0.00012 -0.00017 -0.00018 -0.00022 0.00007 0.00003 0.00006 0.00002 0.00005 0.00012 -0.00007 0.00000 -0.00011 0.00002 -0.00006 0.00007 0.00017 0.00004 0.00010 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="193">0.00005 0.00011 -0.00013 -0.00011 0.00007 -0.00016 0.00001 0.00005 0.00029 -0.00005 -0.00002 -0.00008 0.00007 -0.00017 -0.00002 -0.00002 -0.00008 0.00009 -0.00010 -0.00001 -0.00004 -0.00005 -0.00003 -0.00007 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00007 0.00001 -0.00006 0.00003 -0.00003 -0.00010 -0.00001 -0.00001 0.00000 -0.00003 -0.00008 0.00006 0.00001 0.00002 0.00012 0.00002 0.00001 -0.00002 -0.00023 -0.00001 0.00005 -0.00012 -0.00008 0.00042 0.00017 -0.00043 0.00029 -0.00046 0.00042 0.00001 -0.00002 -0.00010 0.00012 0.00002 -0.00003 0.00001 0.00001 -0.00012 0.00011 -0.00014 -0.00011 -0.00015 0.00012 0.00012 0.00017 -0.00055 0.00051 0.00007 0.00000 0.00004 -0.00004 0.00000 0.00008 -0.00007 -0.00004 0.00006 -0.00003 -0.00005 -0.00011 -0.00005 0.00004 0.00018 0.00000 -0.00014 0.00031 -0.00017 0.00000 -0.00001 0.00001 0.00009 -0.00006 -0.00003 -0.00002 0.00000 0.00025 -0.00011 -0.00011 -0.00001 -0.00402 -0.00430 -0.00011 0.00003 -0.00012 0.00055 0.00062 0.00161 0.00168 0.00189 0.00159 0.00209 0.00085 0.00056 0.00106 -0.00133 -0.00170 -0.00023 -0.00061 0.00010 0.00022 0.00003 0.00015 -0.00007 -0.00009 0.00000 -0.00001 -0.00061 -0.00062 -0.00057 -0.00036 -0.00038 -0.00033 -0.00076 -0.00077 -0.00072 0.00031 0.00062 0.00069 0.00100 0.00005 0.00036 -0.00023 0.00007 -0.00035 -0.00029 -0.00003 0.00004 -0.00005 -0.00022 -0.00017 -0.00034 0.00004 0.00009 0.00021 0.00026 -0.00533 -0.00539 -0.00549 -0.00551 -0.00556 -0.00567 -0.00001 -0.00008 0.00001 -0.00007 0.00021 0.00020 -0.00005 -0.00007 -0.00002 0.00006 -0.00006 0.00002 -0.00004 0.00009 -0.00010 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00007 0.00005 -0.00006 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="193">3.25545 2.67769 2.79250 2.75084 2.82125 2.60194 2.67055 2.67470 2.91364 2.08638 2.08592 2.84043 2.68036 2.67968 2.67937 2.07212 2.67928 2.87023 2.66531 2.07031 2.08842 2.08722 2.08409 2.66852 2.67286 2.07215 2.07036 2.66752 2.07029 2.08558 2.08716 2.09220 2.66904 2.07064 2.67359 2.06962 2.07046 2.08008 2.08958 2.09255 2.01339 2.03319 2.13543 2.10434 2.09209 2.08660 2.10409 1.95351 1.87110 1.87731 1.91967 1.93144 1.90912 2.16121 2.06828 2.05096 2.10833 2.10166 2.07075 2.10332 2.08168 2.09814 2.07074 2.09705 2.11526 2.07956 2.09691 2.10642 1.91623 1.94142 1.92055 1.89029 1.89167 1.90273 2.05931 2.10886 2.11154 2.10754 2.08503 2.09061 2.10100 2.08931 2.09277 2.10618 2.07855 2.09810 1.94620 1.94083 1.93842 1.88900 1.87670 1.86953 2.08966 2.08352 2.10962 2.09458 2.09132 2.09729 2.09317 2.09184 2.09808 1.84383 1.91250 1.94020 1.92670 1.91670 1.92262 -1.96234 1.26785 -3.06964 1.13794 -0.99136 -1.99725 1.11405 0.99180 -2.18009 1.44696 -2.72975 -0.67820 -1.54498 0.56150 2.61305 -2.96344 0.25898 0.01953 -3.04123 3.12750 -0.02395 0.01651 -3.13494 -3.11900 0.04854 -0.00791 -3.12356 -3.13144 -1.03941 1.07108 1.07372 -3.11744 -1.00695 -1.03767 1.05436 -3.11834 1.31187 -1.75362 -1.90612 1.31157 0.19412 -3.03621 -3.02225 0.03061 3.03465 -0.07839 -0.03246 3.13769 -0.01324 -3.13720 3.13831 0.01434 0.00174 3.14050 3.12551 -0.01891 -2.85247 -0.74234 1.33788 0.30721 2.41734 -1.78562 -0.00360 -3.12987 3.11190 -0.01437 3.04167 -0.07045 -0.00867 -3.12079 0.00669 3.13292 -3.13207 -0.00583 0.01250 -3.12729 3.12522 -0.01457 -0.01194 -3.13876 3.09973 -0.02710 0.01005 3.13682 -3.13336 -0.00658</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">0.000165 0.000023 0.009799 0.002086</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.309009e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">6 12 20 4 5 6 8 10 11 21 22 7 12 15 9 23 13 16 14 24 25 26 27 17 14 28 29 18 30 31 32 33 19 34 19 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7227 1.4169 1.4778 1.4557 1.4929 1.377 1.4132 1.4154 1.5417 1.1041 1.1038 1.5031 1.4183 1.4181 1.4179 1.0965 1.4179 1.5188 1.4105 1.0956 1.1052 1.1045 1.1029 1.4122 1.4144 1.0965 1.0956 1.4116 1.0956 1.1037 1.1045 1.1072 1.4124 1.0958 1.4149 1.0952 1.0956 1.1007 1.1058 1.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 4 4 5 3 3 8 3 3 3 11 11 21 1 1 3 6 6 12 4 4 9 8 8 13 4 4 14 5 5 5 25 25 26 2 2 7 9 9 14 10 10 13 7 7 18 9 9 9 31 31 32 12 12 19 15 15 19 17 17 18 2 2 2 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">20 5 6 6 8 10 10 11 21 22 21 22 22 3 7 7 12 15 15 9 23 23 13 16 16 14 24 24 25 26 27 26 27 27 7 17 17 14 28 28 13 29 29 18 30 30 31 32 33 32 33 33 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">115.3553 116.4926 122.35 120.5631 119.8669 119.5529 120.557 111.9413 107.207 107.5594 109.9958 110.6678 109.3604 123.8183 118.5283 117.4949 120.8244 120.3921 118.6446 120.5123 119.2777 120.2075 118.6433 120.1537 121.1949 119.1493 120.1506 120.6831 109.7999 111.2413 110.048 108.2987 108.3783 109.0083 118.0216 120.7998 120.9784 120.7528 119.4611 119.7859 120.3787 119.7044 119.911 120.6775 119.0883 120.214 111.512 111.2075 111.0659 108.2294 107.5167 107.1165 119.7363 119.3594 120.8823 120.0104 119.8241 120.1654 119.9248 119.8571 120.2127 105.6446 109.5784 111.151 110.3984 109.8254 110.1584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">20 20 12 12 12 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 10 10 3 3 8 8 3 3 3 21 21 21 22 22 22 1 1 3 3 6 6 15 15 6 6 12 12 4 4 23 23 8 8 16 16 8 8 8 13 13 13 4 4 24 24 2 2 7 7 9 9 28 28 7 7 30 30 12 12 34 34 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">12 12 20 20 20 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 15 15 15 15 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">7 17 37 38 39 8 10 8 10 11 21 22 11 21 22 1 7 1 7 9 23 9 23 14 24 14 24 25 26 27 25 26 27 25 26 27 12 15 12 15 2 17 2 17 18 30 18 30 13 16 13 16 14 28 14 28 31 32 33 31 32 33 13 29 13 29 19 34 19 34 10 29 10 29 19 35 19 35 18 36 18 36 17 36 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-112.2034 72.8887 -175.8712 65.1972 -56.7938 -114.4653 63.795 56.7332 -125.0065 82.7966 -156.4943 -38.9781 -88.5696 32.1395 149.6557 -169.7165 14.9359 1.1324 -174.2153 179.187 -1.385 0.9444 -179.6275 -178.7017 2.7863 -0.4537 -178.9657 -179.3837 -59.5183 61.401 61.5403 -178.5944 -57.675 -59.411 60.4544 -178.6263 75.1468 -100.5107 -109.2521 75.0904 11.1192 -173.9824 -173.1487 1.7496 173.8929 -4.4748 -1.8582 179.7742 -0.7558 -179.736 179.8215 0.8413 0.0971 179.9326 179.0663 -1.0981 -163.1287 -42.224 76.9698 17.9175 138.8223 -101.984 -0.2057 -179.3235 178.2982 -0.8197 174.2627 -4.0475 -0.4939 -178.8041 0.384 179.5 -179.451 -0.335 0.7185 -179.1854 179.0679 -0.836 -0.6828 -179.8376 177.6011 -1.5537 0.5719 179.7237 -179.5245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.010496"
                                 y3="2.581008"
                                 z3="-0.830732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.288914"
                                 y3="0.131267"
                                 z3="1.927008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.41677"
                                 y3="1.524543"
                                 z3="-0.738631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.377272"
                                 y3="0.443073"
                                 z3="-0.542675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.014009"
                                 y3="2.891453"
                                 z3="-0.885566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.922299"
                                 y3="1.330898"
                                 z3="-0.658374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.462996"
                                 y3="-0.033279"
                                 z3="-0.480879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.520322"
                                 y3="-0.137644"
                                 z3="0.721985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.459813"
                                 y3="-1.16454"
                                 z3="0.904113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.154905"
                                 y3="0.025158"
                                 z3="-1.633629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.220751"
                                 y3="3.547325"
                                 z3="0.474749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.718005"
                                 y3="-0.564086"
                                 z3="0.797177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.246766"
                                 y3="-1.585224"
                                 z3="-0.180595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.090148"
                                 y3="-0.993585"
                                 z3="-1.436752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.795907"
                                 y3="-0.808196"
                                 z3="-1.602977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.621702"
                                 y3="-1.789329"
                                 z3="2.250146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.293339"
                                 y3="-1.82946"
                                 z3="0.969249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.36408"
                                 y3="-2.074262"
                                 z3="-1.442368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.611871"
                                 y3="-2.582961"
                                 z3="-0.161459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.304444"
                                 y3="0.992922"
                                 z3="2.510386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.346797"
                                 y3="3.519992"
                                 z3="-1.526175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.982249"
                                 y3="2.790599"
                                 z3="-1.425233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.890066"
                                 y3="0.193641"
                                 z3="1.554704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.027376"
                                 y3="0.477271"
                                 z3="-2.614428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.689457"
                                 y3="4.532301"
                                 z3="0.36547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.856344"
                                 y3="2.942895"
                                 z3="1.132682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.262569"
                                 y3="3.700641"
                                 z3="0.993975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.979731"
                                 y3="-2.377997"
                                 z3="-0.044848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.701375"
                                 y3="-1.331601"
                                 z3="-2.273784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.616779"
                                 y3="-0.411682"
                                 z3="-2.603822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.100729"
                                 y3="-2.775944"
                                 z3="2.205802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.653972"
                                 y3="-1.924713"
                                 z3="2.756697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.239833"
                                 y3="-1.156019"
                                 z3="2.904188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.473629"
                                 y3="-2.206966"
                                 z3="1.973042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.619964"
                                 y3="-2.666067"
                                 z3="-2.319692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.057359"
                                 y3="-3.57094"
                                 z3="-0.046091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.758034"
                                 y3="1.472345"
                                 z3="3.329256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.642534"
                                 y3="1.730939"
                                 z3="1.771719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.134605"
                                 y3="0.386721"
                                 z3="2.880163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.2529999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NOS/c1-4-18(14-9-7-8-13(2)12-14)17(20)15-10-5-6-11-16(15)19-3/h5-12H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,20,5,18,19,14,13,10,15,17,8,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39S1ONC3CC3C3C3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s8;s4;s5;s2s7;s9;s10s13;s7;s9;s12;s15;s17s18;s2;s5;s5;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3661658 0.3041573 0.2383434</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.2784 -122.3346 -114.9164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.9730 6.9043 2.2000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7686 -1.8248 5.5934 -7.9730 6.9043 2.2000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.3814 -84.5071 -1.1852 -28.2426 -61.7144 15.2992 -8.6487 -26.1845 9.6164 15.8068</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3412.4951 -2591.9370 -1358.0203 -46.4519 57.4011 -192.8731 111.7041 18.1917 132.9727 -932.0882 -717.2073 -658.4760 61.8232 13.8932 -34.8487</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="2.01033"
                                 y3="2.70712"
                                 z3="-0.468508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.513563"
                                 y3="0.264669"
                                 z3="2.039395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.456941"
                                 y3="1.554986"
                                 z3="-0.767328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.412401"
                                 y3="0.471737"
                                 z3="-0.586115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.027129"
                                 y3="2.906109"
                                 z3="-1.046836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.88798"
                                 y3="1.401059"
                                 z3="-0.51524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.411634"
                                 y3="-0.000864"
                                 z3="-0.374474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.524912"
                                 y3="-0.164517"
                                 z3="0.670715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.462927"
                                 y3="-1.209448"
                                 z3="0.867209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.247562"
                                 y3="0.090051"
                                 z3="-1.663184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.455035"
                                 y3="3.629414"
                                 z3="0.245644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.826439"
                                 y3="-0.498475"
                                 z3="0.887282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.293986"
                                 y3="-1.589506"
                                 z3="-0.216861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.189362"
                                 y3="-0.9420"
                                 z3="-1.469991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.585672"
                                 y3="-0.820012"
                                 z3="-1.518922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.58116"
                                 y3="-1.883579"
                                 z3="2.223073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.435135"
                                 y3="-1.767373"
                                 z3="1.003811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.195497"
                                 y3="-2.088446"
                                 z3="-1.410698">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.626625"
                                 y3="-2.5610"
                                 z3="-0.148705">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.670949"
                                 y3="0.86849"
                                 z3="2.732029">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.245973"
                                 y3="3.489461"
                                 z3="-1.565013">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.890309"
                                 y3="2.770276"
                                 z3="-1.72131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.871476"
                                 y3="0.152026"
                                 z3="1.492417">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.143152"
                                 y3="0.576061"
                                 z3="-2.639485">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.881024"
                                 y3="4.61855"
                                 z3="-0.002398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.219211"
                                 y3="3.050353"
                                 z3="0.794029">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-0.581009"
                                 y3="3.781611"
                                 z3="0.900803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.023377"
                                 y3="-2.396776"
                                 z3="-0.080057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.832772"
                                 y3="-1.252319"
                                 z3="-2.300689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.264395"
                                 y3="-0.444359"
                                 z3="-2.496631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.114477"
                                 y3="-2.847143"
                                 z3="2.150839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.586088"
                                 y3="-2.071636"
                                 z3="2.663898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.13871"
                                 y3="-1.246795"
                                 z3="2.936853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.727411"
                                 y3="-2.134107"
                                 z3="1.994142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.334981"
                                 y3="-2.703909"
                                 z3="-2.305809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.096263"
                                 y3="-3.546924"
                                 z3="-0.060202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.259469"
                                 y3="1.352655"
                                 z3="3.630846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.146637"
                                 y3="1.618807"
                                 z3="2.073631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.408311"
                                 y3="0.096248"
                                 z3="3.025639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.2529999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NOS/c1-4-18(14-9-7-8-13(2)12-14)17(20)15-10-5-6-11-16(15)19-3/h5-12H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,20,5,18,19,14,13,10,15,17,8,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39S1ONC3CC3C3C3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s8;s4;s5;s2s7;s9;s10s13;s7;s9;s12;s15;s17s18;s2;s5;s5;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.535806 0.000000 2.739366 3.664082 0.000000 4.089725 3.936680 1.455738 0.000000 3.098422 4.791362 1.492907 2.507363 0.000000 1.722686 2.865117 1.376972 2.482018 2.493073 0.000000 2.774969 2.430568 2.463041 2.871117 3.853586 1.503135 0.000000 4.694897 3.360032 2.482986 1.413187 3.553380 3.111199 3.121298 0.000000 6.093741 4.399945 3.786528 2.458076 4.760556 4.467045 4.244370 1.417874 0.000000 5.138672 5.280687 2.480912 1.415365 3.130420 3.587220 3.880561 2.456444 2.852713 0.000000 3.656418 4.832352 2.515065 3.265665 1.541680 3.321781 4.667039 3.818309 4.981644 4.098636 0.000000 3.485373 1.416914 3.488304 3.688129 4.845086 2.540867 1.418348 3.374905 4.347937 4.842389 5.312179 0.000000 6.830818 5.625049 4.270793 2.815214 5.102749 5.149887 4.969052 2.438854 1.417853 2.451074 5.552727 5.350535 0.000000 6.430850 5.990772 3.767599 2.436694 4.434214 4.798561 4.822350 2.820904 2.462059 1.410475 5.181614 5.559830 1.414406 0.000000 3.704640 3.720666 3.221455 3.395171 4.575322 2.535214 1.418117 3.860040 4.715553 3.942424 5.670712 2.439503 5.108673 4.776842 0.000000 7.028577 4.627684 5.027776 3.847732 6.004034 5.506553 5.121939 2.545712 1.518815 4.371441 5.964183 4.809343 2.558882 3.859430 5.700543 0.000000 4.729616 2.459862 4.747537 4.727051 6.167160 3.839292 2.463286 4.285098 4.931628 5.700048 6.695786 1.412158 5.860418 6.199670 2.825467 5.163654 0.000000 4.890752 4.231469 4.552356 4.500155 5.955106 3.832505 2.458902 4.677095 5.259507 4.954833 6.983106 2.818674 5.639912 5.505866 1.411568 6.005223 2.447523 0.000000 5.313678 3.743140 5.180002 5.069768 6.636704 4.342252 2.842793 4.863110 5.363051 5.751471 7.425408 2.442862 6.000173 6.180022 2.447881 5.762400 1.412376 1.414852 0.000000 3.749722 1.477797 4.743466 5.276480 5.666347 3.742641 3.462948 4.787626 5.843977 6.641959 5.552347 2.446401 7.093528 7.434923 4.701005 5.951266 3.160714 5.111918 4.479061 0.000000 2.627791 5.146553 2.103093 3.380156 1.104089 2.597941 4.043193 4.470539 5.736753 3.946136 2.181718 5.119793 6.074849 5.320753 4.682799 6.976550 6.435954 6.090782 6.845862 5.817430 0.000000 4.097375 5.657501 2.107500 2.607748 1.103832 3.323890 4.516194 3.803723 4.781896 2.704555 2.190088 5.594972 4.820931 3.941027 5.001357 6.139527 6.835642 6.355900 7.162282 6.652375 1.801526 0.000000 4.321867 2.449547 2.691948 2.171431 3.749268 2.947279 2.953175 1.096528 2.185685 3.443150 3.739948 2.840437 3.438476 3.917314 4.006320 2.756912 3.854413 4.780598 4.721282 3.820828 4.569202 4.268641 0.000000 5.148394 5.946466 2.703068 2.182020 3.034990 3.792203 4.254365 3.447913 3.948063 1.095569 4.256811 5.417599 3.447203 2.183296 4.136279 5.466823 6.302857 5.237689 6.228636 7.219020 3.638912 2.391978 4.343914 0.000000 4.360442 5.886291 3.463893 4.213834 2.180009 4.275820 5.684982 4.843308 5.921182 4.837341 1.105161 6.381282 6.370433 5.897906 6.625389 6.908009 7.773139 7.974028 8.478576 6.500808 2.527844 2.524056 4.817001 4.833700 0.000000 4.427282 4.821263 2.789186 3.033975 2.197874 3.753531 4.884502 3.291299 4.267395 3.847349 1.104538 5.382394 4.868812 4.691041 5.899712 5.149452 6.702047 7.124446 7.473832 5.694738 3.106697 2.552166 3.271764 4.232839 1.791064 0.000000 3.121631 4.248823 2.784943 3.722553 2.181473 3.135304 4.461397 4.063965 5.334174 4.793647 1.102869 4.910715 6.120319 5.893782 5.632451 6.151697 6.316561 6.892719 7.184643 4.734436 2.505564 3.100410 3.688938 5.024886 1.790609 1.797177 0.000000 7.912412 6.498698 5.367331 3.911733 6.167070 6.223693 5.946967 3.433507 2.177628 3.441528 6.558768 6.225724 1.096546 2.178042 6.001495 2.765460 6.579004 6.367107 6.652383 7.961393 7.149941 5.825987 4.347822 4.350135 7.335565 5.804331 7.140340 0.000000 7.292179 7.051303 4.650634 3.430791 5.170716 5.702082 5.725402 3.916475 3.451650 2.172845 5.997396 6.538969 2.178606 1.095597 5.491591 4.735973 7.104341 6.150708 6.933072 8.492612 5.990894 4.504455 5.012895 2.512483 6.599891 5.540203 6.794407 2.505458 0.000000 3.821193 4.597863 3.154500 3.413875 4.310294 2.733710 2.172998 4.229731 5.078751 3.648846 5.613466 3.430699 5.223749 4.597564 1.095558 6.255818 3.920981 2.179271 3.442179 5.571431 4.315561 4.570248 4.564004 3.559922 6.461262 5.931018 5.727730 6.132886 5.164524 0.000000 7.998403 5.578041 5.912440 4.626331 6.905219 6.416763 5.913052 3.451662 2.180428 4.891362 6.951928 5.614754 2.686983 4.092137 6.298238 1.103676 5.768862 6.438632 6.191125 6.900352 7.885963 6.931632 3.802577 5.967328 7.867300 6.117426 7.205652 2.450679 4.782836 6.822527 0.000000 6.751496 3.931433 5.118660 4.130557 6.233774 5.318604 4.744064 2.759280 2.177225 4.882016 6.194119 4.156506 3.383509 4.575544 5.396537 1.104473 4.361044 5.559047 5.088926 5.174104 7.113748 6.539627 2.612990 5.953696 7.207963 5.489265 6.195094 3.684479 5.510535 6.115910 1.789025 0.000000 7.330930 4.973289 5.363099 4.283083 6.129858 5.928095 5.763928 2.985139 2.177500 4.872540 5.818486 5.423415 3.176078 4.417662 6.508138 1.107176 5.922449 6.932773 6.669850 6.186156 7.146107 6.276452 3.030421 5.950588 6.680064 4.889034 5.997683 3.347662 5.283333 7.039460 1.783121 1.779186 0.000000 5.478716 2.688792 5.601359 5.530478 6.981970 4.709342 3.448527 4.869599 5.391158 6.563023 7.332686 2.170755 6.437573 6.959134 3.920718 5.319408 1.095753 3.446440 2.187278 3.092451 7.289247 7.692912 4.293032 7.248303 8.415594 7.265533 6.865621 7.067138 7.890445 5.016244 5.887328 4.365634 6.007280 0.000000 5.723661 5.326160 5.319769 5.204320 6.660413 4.706454 3.448054 5.496087 5.943179 5.405449 7.809296 3.913870 6.106625 5.858437 2.174793 6.734400 3.441034 1.095205 2.181416 6.185039 6.750402 6.939843 5.732735 5.560865 8.757785 7.966254 7.800469 6.743665 6.336270 2.507615 7.041223 6.361803 7.718159 4.355255 0.000000 6.360741 4.630495 6.257377 6.062530 7.721233 5.437473 3.938437 5.773229 6.101515 6.659850 8.503392 3.435581 6.685155 6.948541 3.441773 6.341387 2.176239 2.182287 1.095645 5.241500 7.933833 8.217797 5.642323 7.148648 9.563038 8.515165 8.255499 7.211969 7.635215 4.349463 6.629607 5.614411 7.290256 2.520403 2.516540 0.000000 4.324505 2.067076 5.173369 5.660513 5.924158 4.367305 4.312009 5.038425 6.041779 7.066418 5.517315 3.337864 7.368990 7.808568 5.629795 5.990553 4.082492 6.104296 5.453119 1.100729 6.151433 6.919239 3.977085 7.700859 6.403922 5.566712 4.628312 8.203852 8.892941 6.462616 6.979113 5.239187 6.031510 3.880114 7.190638 6.191117 0.000000 2.989664 2.121743 4.589215 5.401375 5.367941 3.442557 3.409808 5.193437 6.397007 6.737824 5.344105 2.762830 7.551241 7.698044 4.614205 6.715407 3.621735 5.175804 4.762350 1.105777 5.314968 6.410794 4.316768 7.161191 6.211741 5.699038 4.466384 8.495433 8.722969 5.356005 7.691048 6.030462 6.961495 3.777094 6.206783 5.589325 1.811855 0.000000 4.580400 2.142688 5.608448 6.035314 6.644810 4.537888 3.944226 5.472691 6.390235 7.346700 6.622973 2.725542 7.633895 8.050958 4.981424 6.359055 2.916837 5.091649 4.212892 1.107369 6.778036 7.599955 4.546477 7.946231 7.589288 6.736158 5.831937 8.431518 9.089647 5.948453 7.209409 5.456611 6.683946 2.549920 6.116964 4.784609 1.806840 1.814657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3597692 0.2935816 0.2271445</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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 12060 LenP2D= 38403.</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= 246 RedAO= T EigKep= 6.31D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 241 241 242 242 242 MxSgAt= 39 MxSgA2= 39.</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">-1185.77074162093</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.86836707569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097625454759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.04122268340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172855607711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.04535412433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004131440935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08019802945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034843905114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08476582267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004567793218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08513059896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000364776298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08515417204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023573074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08516208955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007917512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517297956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010890007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517507515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002095594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517356477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001510383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517549110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001926334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517560370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517560616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517560652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517560648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08517560654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1186.08517561</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">1.181826009409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.185366652657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.114545073028e+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">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.10981531e+00 -7.29522185e-01 3.74355057e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029837784 0.030053782 -0.003255039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011361434 0.001428312 0.003934476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021227412 -0.001390046 -0.001680726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009896915 0.009668749 -0.002976491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666577 0.001144153 -0.013853168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010691786 -0.004251654 0.001029555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003121273 -0.006593390 -0.000078768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028706 0.002933064 0.003620990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094697 -0.004267063 0.002361638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460650 0.002763766 -0.002829724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002957012 0.003772580 0.007743617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892225 -0.006535143 -0.001711719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445744 -0.003398313 0.001713381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007152866 -0.002149172 -0.010643501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001223786 0.001908714 -0.008025844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000426900 -0.005428770 0.012312857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000977267 0.001315355 0.001706189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002417126 -0.005182784 -0.008290507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006479812 -0.011789489 0.000429441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006874723 0.006142140 0.006029025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001718622 -0.007089354 0.006126570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004146114 -0.002777909 0.003612654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365200 0.000107902 -0.001255034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001776225 0.002722983 -0.004227818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003108496 0.004944121 -0.002029697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004291283 -0.003843564 0.001460603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003346384 -0.000316545 -0.000884750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003211357 -0.004191702 0.001356678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002008166 -0.001305244 -0.003191177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000712982 0.001594193 -0.002098048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002856508 -0.003192475 -0.001568036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002689762 0.000882599 0.001093055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002520016 0.002162652 0.003582952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382704 -0.001361042 0.004920892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841832 -0.002518840 -0.003659507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001581403 -0.003839756 0.000220423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005324847 0.005745990 0.006025530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003900909 0.004140176 -0.001527342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008774653 -0.002008975 0.004506371</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030053782</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006330865</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09588812920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09591228374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024154540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09591118301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001100727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09591262063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001437618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09591266740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09591270668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09591271019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09591271026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09591271030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1186.09591271</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.180925858659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.136181228463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.090517524001e+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">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</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">Fock matrices will be formed incrementally for  20 cycles.</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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.026167 -18.775039 -14.052760 -9.979176 -9.958993 -9.952265 -9.935873 -9.933651 -9.921899 -9.920557 -9.913986 -9.913392 -9.909061 -9.908597 -9.908576 -9.907060 -9.905636 -9.905333 -9.893578 -9.884835 -7.627986 -5.651382 -5.645050 -5.638488 -0.948929 -0.893648 -0.784056 -0.777044 -0.720830 -0.705735 -0.692245 -0.677817 -0.671362 -0.643603 -0.624984 -0.618260 -0.583509 -0.562206 -0.553415 -0.540777 -0.531667 -0.491220 -0.481419 -0.456718 -0.445936 -0.431638 -0.425581 -0.420182 -0.406833 -0.399750 -0.392874 -0.387095 -0.382820 -0.376423 -0.374661 -0.371162 -0.367523 -0.345573 -0.342318 -0.332451 -0.325841 -0.322035 -0.319961 -0.319715 -0.308775 -0.306636 -0.298927 -0.287941 -0.279099 -0.239876 -0.231486 -0.223971 -0.221945 -0.205386 -0.187299 -0.163677 -0.068442 -0.047503 -0.037086 -0.034086 -0.032367 0.048004 0.072426 0.082573 0.086030 0.092610 0.097111 0.101437 0.105150 0.112396 0.115313 0.123046 0.129220 0.134513 0.140139 0.142694 0.147936 0.152871 0.157304 0.159136 0.166811 0.169727 0.173365 0.174677 0.178302 0.182064 0.189659 0.197184 0.200700 0.216314 0.218618 0.227450 0.232694 0.238204 0.241323 0.244489 0.249676 0.259546 0.264025 0.268427 0.274733 0.281443 0.282893 0.288999 0.297115 0.302844 0.307124 0.319590 0.323951 0.333190 0.341523 0.342516 0.348285 0.355322 0.364736 0.369486 0.376290 0.380426 0.388250 0.394101 0.399231 0.402139 0.406512 0.411958 0.420823 0.424985 0.425784 0.430293 0.438522 0.444977 0.446908 0.464424 0.468656 0.483427 0.487107 0.501555 0.513326 0.524330 0.528337 0.531611 0.555358 0.564528 0.584639 0.611874 0.616731 0.619316 0.625336 0.631853 0.633952 0.653386 0.654859 0.668336 0.685089 0.691475 0.717147 0.720996 0.735692 0.743285 0.768409 0.785263 0.833416 0.870632 0.881270 0.888533 0.905094 0.908119 0.913984 0.928674 0.952349 0.953503 0.958060 0.985463 0.993084 1.002737 1.018343 1.026490 1.044830 1.052031 1.075877 1.081659 1.086772 1.097617 1.107033 1.110906 1.127873 1.138528 1.155100 1.159664 1.164664 1.192614 1.204542 1.231131 1.241104 1.256995 1.268979 1.306677 1.342483 1.421541 1.461594 1.493655 1.562288 1.788464 5.177940 5.214326 5.229311 7.494089 22.291775 22.346072 22.516094 22.532026 22.540052 22.553696 22.560095 22.583808 22.598716 22.624492 22.637997 22.659756 22.669119 22.685260 22.702082 22.781245 22.794298 31.538666 41.582662 191.741639</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.096045 29.117177 22.045519 15.957169 15.955586 15.955758 15.958469 15.958238 15.956245 15.952956 15.955537 15.954744 15.956014 15.955071 15.954663 15.954367 15.952882 15.955987 15.955917 15.957093 18.391563 17.450707 17.462472 17.469964 2.506215 1.862262 1.529152 1.548956 1.638121 1.523051 1.588199 1.684681 1.636476 1.855052 1.501270 1.668737 1.544318 1.651682 1.532838 1.531301 1.568574 1.495770 1.243077 1.305313 1.396817 1.340408 1.406951 1.341678 1.284814 1.263385 1.236287 1.292497 1.199542 1.193008 0.965785 1.274517 1.258783 1.324996 1.208631 1.181307 1.399317 1.196272 1.244010 1.302343 1.332087 1.225159 1.669852 1.659415 1.568765 1.214583 1.754720 1.258691 1.318692 1.802119 1.792747 1.859561 1.743083 1.381095 1.592900 1.560521 1.569730 1.889757 1.861395 1.501157 1.592869 1.372416 1.368971 1.394742 1.211764 1.434872 1.277383 1.510060 1.158671 1.168701 1.218980 1.178240 1.288418 1.236115 1.137197 1.315807 1.188680 1.204761 1.546369 1.078230 1.225979 1.016840 1.401135 1.301442 1.412905 1.189942 1.261812 1.230549 1.308795 1.342096 1.559478 1.332668 1.308395 1.250090 1.457947 1.272412 1.437335 1.463078 1.464658 1.608319 1.731170 1.502925 1.513064 1.696708 1.996805 1.608065 1.917881 1.608260 1.910421 1.606099 1.803473 1.839137 2.116270 2.142658 1.755748 1.730841 2.213749 2.142514 1.812578 2.175024 1.781825 1.960384 2.067955 1.946110 1.940046 2.183460 1.768569 1.857259 1.850997 1.983943 1.876464 2.105982 1.966362 2.096411 2.205419 2.206056 1.890220 2.458636 2.245692 2.584674 2.779862 2.806864 2.542512 2.265002 2.719178 2.369419 2.186672 2.418723 2.428688 2.356495 2.429508 2.257466 2.340695 2.580342 2.237839 2.466094 2.599723 2.689925 2.930946 2.897544 2.844932 2.947745 2.908455 2.985838 2.955702 2.843719 2.954634 2.929805 2.858222 2.930538 2.988863 2.910311 2.858001 2.845727 2.628308 2.699141 2.594666 2.696735 2.650959 2.598552 2.726191 2.694083 2.744538 2.856265 2.664372 2.737403 2.970995 2.812576 2.992007 2.700042 2.609591 2.772140 2.744192 2.863786 3.343820 2.917436 3.907113 5.480124 13.852414 13.928123 13.845420 29.753946 57.407364 57.405872 57.406070 57.397119 57.405751 57.408931 57.406166 57.405223 57.400567 57.395156 57.384673 57.388274 57.396749 57.395314 57.399811 57.383438 57.385571 80.069890 105.840237 495.227475</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.180925858659D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7143.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T13:15:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.022395 -0.333918 -0.119166 0.468534 -0.358416 -0.524637 0.388783 -0.526665 0.487825 -0.414985 -0.668586 0.213112 -0.443785 -0.192603 -0.343720 -0.830364 -0.366717 -0.241022 -0.211746 -0.527781 0.248510 0.223207 0.319106 0.254311 0.222449 0.230885 0.248457 0.240467 0.229651 0.245697 0.223456 0.241767 0.236562 0.252034 0.230749 0.229614 0.222551 0.251540 0.217241</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.02799173e+00 -9.25300892e-01 2.17227660e-01</array>
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               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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               </property>
            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.41E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.9664992,-2.7664375,4.7329367,-5.8850584,6.2387143,0.0504199</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H19N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0279917 -0.9253009 0.2172277</array>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        x3="2.01032966"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000041941 -0.000042484 0.000021662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000159534 0.000037785 0.000073562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000095124 -0.000004920 0.000050526</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016571 0.000110922 0.000020367</array>
                     </property>
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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="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NOS/c1-4-18(14-9-7-8-13(2)12-14)17(20)15-10-5-6-11-16(15)19-3/h5-12H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,20,5,18,19,14,13,10,15,17,8,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39S1ONC3CC3C3C3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s8;s4;s5;s2s7;s9;s10s13;s7;s9;s12;s15;s17s18;s2;s5;s5;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292000</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-Apr-2018</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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H19NOS)]</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="2.01033"
                        y3="2.70712"
                        z3="-0.46851"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.51356"
                        y3="0.26467"
                        z3="2.03939"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.45694"
                        y3="1.55499"
                        z3="-0.76733"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4124"
                        y3="0.47174"
                        z3="-0.58612"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.02713"
                        y3="2.90611"
                        z3="-1.04684"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.88798"
                        y3="1.40106"
                        z3="-0.51524"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.41163"
                        y3="-0.00086"
                        z3="-0.37447"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.52491"
                        y3="-0.16452"
                        z3="0.67072"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.46293"
                        y3="-1.20945"
                        z3="0.86721"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24756"
                        y3="0.09005"
                        z3="-1.66318"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.45504"
                        y3="3.62941"
                        z3="0.24564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.82644"
                        y3="-0.49848"
                        z3="0.88728"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.29399"
                        y3="-1.58951"
                        z3="-0.21686"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.18936"
                        y3="-0.9420"
                        z3="-1.46999"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.58567"
                        y3="-0.82001"
                        z3="-1.51892"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.58116"
                        y3="-1.88358"
                        z3="2.22307"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.43514"
                        y3="-1.76737"
                        z3="1.00381"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.1955"
                        y3="-2.08845"
                        z3="-1.4107"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.62663"
                        y3="-2.5610"
                        z3="-0.14871"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.67095"
                        y3="0.86849"
                        z3="2.73203"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.24597"
                        y3="3.48946"
                        z3="-1.56501"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.89031"
                        y3="2.77028"
                        z3="-1.72131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.87148"
                        y3="0.15203"
                        z3="1.49242"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.14315"
                        y3="0.57606"
                        z3="-2.63949"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.88102"
                        y3="4.61855"
                        z3="-0.0024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.21921"
                        y3="3.05035"
                        z3="0.79403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.58101"
                        y3="3.78161"
                        z3="0.9008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.02338"
                        y3="-2.39678"
                        z3="-0.08006"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.83277"
                        y3="-1.25232"
                        z3="-2.30069"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.2644"
                        y3="-0.44436"
                        z3="-2.49663"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.11448"
                        y3="-2.84714"
                        z3="2.15084"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.58609"
                        y3="-2.07164"
                        z3="2.6639"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.13871"
                        y3="-1.2468"
                        z3="2.93685"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.72741"
                        y3="-2.13411"
                        z3="1.99414"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.33498"
                        y3="-2.70391"
                        z3="-2.30581"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.09626"
                        y3="-3.54692"
                        z3="-0.0602"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.25947"
                        y3="1.35266"
                        z3="3.63085"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.14664"
                        y3="1.61881"
                        z3="2.07363"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.40831"
                        y3="0.09625"
                        z3="3.02564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C17H19NOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.2529999999999</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/C17H19NOS/c1-4-18(14-9-7-8-13(2)12-14)17(20)15-10-5-6-11-16(15)19-3/h5-12H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,20,5,18,19,14,13,10,15,17,8,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39S1ONC3CC3C3C3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s8;s4;s5;s2s7;s9;s10s13;s7;s9;s12;s15;s17s18;s2;s5;s5;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/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-23468.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=000292000-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">000292000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000406 0.000092 0.149812 0.027479</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.115658e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1678.6418944003</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="2.01033"
                                 y3="2.70712"
                                 z3="-0.468508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.513563"
                                 y3="0.264669"
                                 z3="2.039395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.456941"
                                 y3="1.554986"
                                 z3="-0.767328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.412401"
                                 y3="0.471737"
                                 z3="-0.586115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.027129"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.2529999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NOS/c1-4-18(14-9-7-8-13(2)12-14)17(20)15-10-5-6-11-16(15)19-3/h5-12H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,20,5,18,19,14,13,10,15,17,8,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39S1ONC3CC3C3C3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s8;s4;s5;s2s7;s9;s10s13;s7;s9;s12;s15;s17s18;s2;s5;s5;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.821194 4.597862 3.154499 3.413875 4.310293 2.733709 2.172997 4.229731 5.078751 3.648845 5.613466 3.430698 5.223749 4.597563 1.095559 6.255818 3.920981 2.179271 3.442179 5.571432 4.315561 4.570247 4.564003 3.559921 6.461262 5.931017 5.727730 6.132886 5.164524 0.000000 7.998404 5.578042 5.912439 4.626332 6.905219 6.416764 5.913053 3.451661 2.180428 4.891362 6.951928 5.614755 2.686983 4.092137 6.298238 1.103676 5.768862 6.438633 6.191125 6.900352 7.885964 6.931632 3.802576 5.967328 7.867300 6.117425 7.205653 2.450679 4.782835 6.822527 0.000000 6.751496 3.931432 5.118659 4.130557 6.233773 5.318603 4.744063 2.759280 2.177224 4.882016 6.194118 4.156506 3.383510 4.575544 5.396537 1.104473 4.361043 5.559047 5.088926 5.174103 7.113747 6.539626 2.612989 5.953696 7.207962 5.489265 6.195094 3.684479 5.510535 6.115909 1.789026 0.000000 7.330930 4.973288 5.363098 4.283083 6.129858 5.928095 5.763928 2.985138 2.177499 4.872540 5.818486 5.423415 3.176078 4.417662 6.508138 1.107176 5.922449 6.932773 6.669849 6.186156 7.146107 6.276452 3.030420 5.950587 6.680063 4.889034 5.997683 3.347662 5.283332 7.039459 1.783121 1.779186 0.000000 5.478716 2.688792 5.601359 5.530479 6.981969 4.709342 3.448527 4.869599 5.391158 6.563023 7.332685 2.170756 6.437573 6.959134 3.920718 5.319408 1.095753 3.446441 2.187279 3.092451 7.289246 7.692912 4.293032 7.248303 8.415594 7.265533 6.865621 7.067138 7.890445 5.016244 5.887328 4.365633 6.007279 0.000000 5.723662 5.326160 5.319769 5.204320 6.660413 4.706454 3.448054 5.496088 5.943179 5.405449 7.809297 3.913871 6.106625 5.858437 2.174793 6.734401 3.441034 1.095205 2.181416 6.185040 6.750403 6.939843 5.732735 5.560865 8.757785 7.966253 7.800470 6.743665 6.336270 2.507615 7.041223 6.361803 7.718159 4.355256 0.000000 6.360741 4.630495 6.257377 6.062530 7.721233 5.437473 3.938437 5.773229 6.101514 6.659850 8.503392 3.435581 6.685156 6.948541 3.441773 6.341387 2.176239 2.182287 1.095645 5.241500 7.933833 8.217798 5.642323 7.148649 9.563038 8.515165 8.255500 7.211970 7.635216 4.349464 6.629607 5.614411 7.290255 2.520403 2.516540 0.000000 4.324506 2.067077 5.173370 5.660513 5.924159 4.367305 4.312010 5.038425 6.041778 7.066417 5.517315 3.337865 7.368991 7.808568 5.629795 5.990553 4.082493 6.104296 5.453119 1.100729 6.151433 6.919240 3.977085 7.700858 6.403922 5.566712 4.628313 8.203852 8.892941 6.462616 6.979113 5.239186 6.031509 3.880113 7.190639 6.191117 0.000000 2.989664 2.121743 4.589215 5.401374 5.367940 3.442557 3.409808 5.193437 6.397006 6.737823 5.344105 2.762830 7.551242 7.698043 4.614205 6.715408 3.621735 5.175803 4.762350 1.105777 5.314967 6.410794 4.316768 7.161190 6.211741 5.699038 4.466385 8.495433 8.722969 5.356004 7.691048 6.030462 6.961495 3.777093 6.206783 5.589325 1.811856 0.000000 4.580400 2.142688 5.608448 6.035315 6.644810 4.537888 3.944226 5.472692 6.390235 7.346700 6.622973 2.725543 7.633895 8.050959 4.981423 6.359056 2.916838 5.091649 4.212892 1.107370 6.778036 7.599956 4.546477 7.946231 7.589288 6.736158 5.831938 8.431518 9.089647 5.948453 7.209410 5.456611 6.683946 2.549920 6.116964 4.784610 1.806840 1.814657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H19NOS</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="2.16355"
                                 y3="2.311345"
                                 z3="-0.375378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.684243"
                                 y3="-0.522517"
                                 z3="1.684091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.458153"
                                 y3="1.523081"
                                 z3="-0.472564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.521268"
                                 y3="0.537437"
                                 z3="-0.340417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.866728"
                                 y3="2.957136"
                                 z3="-0.399583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.873808"
                                 y3="1.173932"
                                 z3="-0.477887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.210289"
                                 y3="-0.276051"
                                 z3="-0.687044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.54535"
                                 y3="-0.326033"
                                 z3="0.778037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.583862"
                                 y3="-1.279448"
                                 z3="0.929213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.543717"
                                 y3="0.478229"
                                 z3="-1.317325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.004465"
                                 y3="3.443473"
                                 z3="1.056879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.723226"
                                 y3="-1.063655"
                                 z3="0.375163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.603039"
                                 y3="-1.336093"
                                 z3="-0.054851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.584596"
                                 y3="-0.461567"
                                 z3="-1.166341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.106396"
                                 y3="-0.857963"
                                 z3="-1.976089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.605042"
                                 y3="-2.199379"
                                 z3="2.137549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.15833"
                                 y3="-2.388643"
                                 z3="0.153164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.541513"
                                 y3="-2.180926"
                                 z3="-2.206234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.073995"
                                 y3="-2.946002"
                                 z3="-1.141844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.000041"
                                 y3="-0.204073"
                                 z3="2.276673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.091552"
                                 y3="3.544602"
                                 z3="-0.922075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.82601"
                                 y3="3.05783"
                                 z3="-0.936317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.7458"
                                 y3="-0.257993"
                                 z3="1.52534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.509488"
                                 y3="1.139093"
                                 z3="-2.190455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.318029"
                                 y3="4.503141"
                                 z3="1.069647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.75818"
                                 y3="2.852137"
                                 z3="1.606641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.034953"
                                 y3="3.361452"
                                 z3="1.576145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.41207"
                                 y3="-2.069076"
                                 z3="0.048185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.374701"
                                 y3="-0.522816"
                                 z3="-1.922856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.707683"
                                 y3="-0.257345"
                                 z3="-2.801034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.272944"
                                 y3="-3.063207"
                                 z3="1.976895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.594468"
                                 y3="-2.581846"
                                 z3="2.36628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.962739"
                                 y3="-1.664624"
                                 z3="3.038619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.531625"
                                 y3="-2.979978"
                                 z3="0.996756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.467086"
                                 y3="-2.611898"
                                 z3="-3.210325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.408534"
                                 y3="-3.974726"
                                 z3="-1.315767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.789961"
                                 y3="0.128339"
                                 z3="3.304764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.479616"
                                 y3="0.608055"
                                 z3="1.699439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.655583"
                                 y3="-1.096327"
                                 z3="2.297014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.2529999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NOS/c1-4-18(14-9-7-8-13(2)12-14)17(20)15-10-5-6-11-16(15)19-3/h5-12H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,20,5,18,19,14,13,10,15,17,8,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39S1ONC3CC3C3C3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s8;s4;s5;s2s7;s9;s10s13;s7;s9;s12;s15;s17s18;s2;s5;s5;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3597692 0.2935816 0.2271445</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= 13203 NPrTT= 66179 LenC2= 12060 LenP2D= 38403.</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= 246 RedAO= T EigKep= 6.31D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39.</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">-1185.79628084735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.88011170712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083830859772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.03643870691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156326999789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39418926935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.642249437561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.01875074466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.624561475310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09083747972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072086735057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09553391206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004696432348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09583701051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000303098450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09586560973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028599219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09584898120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016628537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09584939359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09585047983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001086240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09585161090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001131064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09585172776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09585174352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09585174425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.09585174425</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">-1186.09585174427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1186.09585174</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">1.180926369390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.136182395726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.090518280191e+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">IVT=      203536 IEndB=      203536 NGot=   402653184 MDV=   402527051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527051 LenY=   402466094</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652544 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 840000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.83D+02 1.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.62D+02 2.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.40D-01 5.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.65D-04 9.83D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.46D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.66D-12 1.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.51D-15 2.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 557 with 120 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 209.84 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">218.928 13.840 223.205 15.567 -2.213 187.397</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">416.324 63.573 421.987 55.796 -17.903 373.333</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">PT5719.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T13:39:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-88.02618 -18.77502 -14.05273 -9.97916 -9.95896 -9.95227 -9.93587 -9.93366 -9.92189 -9.92053 -9.91398 -9.91339 -9.90904 -9.90859 -9.90855 -9.90704 -9.90563 -9.90532 -9.89358 -9.88484 -7.62799 -5.65139 -5.64506 -5.63850 -0.94892 -0.89364 -0.78405 -0.77703 -0.72083 -0.70574 -0.69225 -0.67780 -0.67136 -0.64360 -0.62498 -0.61825 -0.58351 -0.56220 -0.55340 -0.54077 -0.53166 -0.49122 -0.48141 -0.45671 -0.44593 -0.43163 -0.42558 -0.42017 -0.40683 -0.39974 -0.39287 -0.38709 -0.38282 -0.37642 -0.37466 -0.37116 -0.36752 -0.34557 -0.34232 -0.33245 -0.32584 -0.32202 -0.31996 -0.31971 -0.30877 -0.30664 -0.29892 -0.28793 -0.27909 -0.23987 -0.23148 -0.22397 -0.22194 -0.20537 -0.18729 -0.16368</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.06844 -0.04750 -0.03708 -0.03408 -0.03235 0.04802 0.07243 0.08258 0.08604 0.09264 0.09713 0.10146 0.10518 0.11241 0.11533 0.12306 0.12923 0.13451 0.14017 0.14270 0.14794 0.15288 0.15733 0.15914 0.16682 0.16974 0.17338 0.17469 0.17831 0.18206 0.18968 0.19720 0.20070 0.21637 0.21865 0.22746 0.23274 0.23822 0.24134 0.24449 0.24971 0.25957 0.26404 0.26847 0.27476 0.28146 0.28295 0.28903 0.29713 0.30289 0.30719 0.31961 0.32397 0.33317 0.34154 0.34256 0.34829 0.35533 0.36474 0.36948 0.37633 0.38044 0.38829 0.39415 0.39926 0.40220 0.40652 0.41199 0.42085 0.42505 0.42579 0.43033 0.43851 0.44499 0.44699 0.46445 0.46867 0.48341 0.48712 0.50159 0.51334 0.52433 0.52835 0.53165 0.55538 0.56453 0.58467 0.61186 0.61674 0.61930 0.62535 0.63190 0.63397 0.65337 0.65486 0.66839 0.68511 0.69151 0.71720 0.72106 0.73568 0.74329 0.76837 0.78529 0.83345 0.87067 0.88127 0.88855 0.90509 0.90811 0.91400 0.92867 0.95236 0.95353 0.95806 0.98546 0.99308 1.00277 1.01840 1.02649 1.04486 1.05203 1.07589 1.08167 1.08676 1.09764 1.10704 1.11091 1.12788 1.13854 1.15510 1.15966 1.16468 1.19261 1.20453 1.23115 1.24116 1.25700 1.26899 1.30668 1.34250 1.42153 1.46163 1.49366 1.56230 1.78848 5.17792 5.21432 5.22929 7.49408 22.29179 22.34609 22.51610 22.53203 22.54006 22.55370 22.56010 22.58383 22.59874 22.62450 22.63799 22.65976 22.66914 22.68528 22.70209 22.78126 22.79431 31.53870 41.58268 191.74163</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.053171 -0.322859 -0.142649 0.486912 -0.359672 -0.454340 0.347337 -0.510635 0.469987 -0.412017 -0.657109 0.227050 -0.431073 -0.200928 -0.330552 -0.812323 -0.360625 -0.241251 -0.215295 -0.518208 0.248250 0.221566 0.303469 0.246155 0.217585 0.222477 0.252509 0.234191 0.226986 0.238380 0.220720 0.240236 0.235916 0.240301 0.227593 0.226421 0.226911 0.251714 0.210042</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.053171 -0.322859 -0.142649 0.486912 0.110144 -0.454340 0.347337 -0.207166 0.469987 -0.165862 0.035462 0.227050 -0.196883 0.026058 -0.092172 -0.115451 -0.120323 -0.013659 0.011126 0.170459</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">-1.10740260e+00 -8.30908119e-01 2.08364880e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18928026e+02 1.38398946e+01 2.23204567e+02 1.55669405e+01 -2.21303185e+00 1.87397234e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.1799 -0.0011 -0.0006 0.0016 4.2220 6.1953 26.3188 32.4181 39.6765</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NOS/c1-4-18(14-9-7-8-13(2)12-14)17(20)15-10-5-6-11-16(15)19-3/h5-12H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,20,5,18,19,14,13,10,15,17,8,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39S1ONC3CC3C3C3C3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s8;s4;s5;s2s7;s9;s10s13;s7;s9;s12;s15;s17s18;s2;s5;s5;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
