<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248183</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-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="0.22565"
                        y3="-0.59828"
                        z3="0.62977"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.7270"
                        y3="0.87458"
                        z3="-0.10777"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.7122"
                        y3="0.79248"
                        z3="-0.15007"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.22669"
                        y3="2.81199"
                        z3="-1.04743"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.14658"
                        y3="3.46686"
                        z3="-1.31572"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04715"
                        y3="0.94928"
                        z3="-0.17832"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.24414"
                        y3="-1.79075"
                        z3="-0.67441"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21653"
                        y3="1.66397"
                        z3="-0.47825"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.08364"
                        y3="-3.12053"
                        z3="-0.01559"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.01381"
                        y3="2.02248"
                        z3="-0.70558"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17963"
                        y3="1.55699"
                        z3="-0.47493"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.28542"
                        y3="1.28782"
                        z3="-0.42905"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.95285"
                        y3="1.97386"
                        z3="-0.77919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.25323"
                        y3="1.2860"
                        z3="-0.53307"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.17437"
                        y3="-3.72307"
                        z3="0.63235"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.15881"
                        y3="-3.77508"
                        z3="-0.03926"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.08877"
                        y3="2.94218"
                        z3="-1.04995"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.8704"
                        y3="0.48915"
                        z3="-1.42505"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.90078"
                        y3="1.39256"
                        z3="0.82902"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.89688"
                        y3="1.4166"
                        z3="0.7085"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.84161"
                        y3="0.50544"
                        z3="-1.54156"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.02231"
                        y3="-4.97021"
                        z3="1.24327"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.30348"
                        y3="-5.02196"
                        z3="0.57404"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.06172"
                        y3="-0.19242"
                        z3="-1.16369"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.09145"
                        y3="0.70731"
                        z3="1.08333"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.11681"
                        y3="0.77443"
                        z3="0.93457"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.0622"
                        y3="-0.13331"
                        z3="-1.30888"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.21461"
                        y3="-5.62238"
                        z3="1.21431"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.67456"
                        y3="-0.08448"
                        z3="0.08879"/>
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                        id="a30"
                        x3="-7.70179"
                        y3="-0.00033"
                        z3="-0.07227"/>
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                        id="a31"
                        x3="-1.28155"
                        y3="-1.60862"
                        z3="-1.01808"/>
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                        id="a32"
                        x3="0.41048"
                        y3="-1.67196"
                        z3="-1.55864"/>
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                        id="a33"
                        x3="3.9653"
                        y3="2.98836"
                        z3="-0.16675"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.88327"
                        y3="2.24534"
                        z3="-1.7816"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.86636"
                        y3="2.94628"
                        z3="-0.25151"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.77187"
                        y3="2.20246"
                        z3="-1.84922"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.13807"
                        y3="-3.21602"
                        z3="0.66503"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.01264"
                        y3="-3.30831"
                        z3="-0.52866"/>
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                        id="a39"
                        x3="1.94055"
                        y3="3.5747"
                        z3="-1.30906"/>
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                        id="a40"
                        x3="5.39598"
                        y3="0.39567"
                        z3="-2.4005"/>
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                        id="a41"
                        x3="5.44926"
                        y3="2.00246"
                        z3="1.61037"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.4447"
                        y3="2.01615"
                        z3="1.49772"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.34742"
                        y3="0.39602"
                        z3="-2.50566"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.87014"
                        y3="-5.43382"
                        z3="1.74525"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.26855"
                        y3="-5.52579"
                        z3="0.55474"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.51296"
                        y3="-0.81062"
                        z3="-1.93851"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.5652"
                        y3="0.7897"
                        z3="2.06068"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.61258"
                        y3="0.87802"
                        z3="1.8987"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.51588"
                        y3="-0.73659"
                        z3="-2.09377"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.33013"
                        y3="-6.59358"
                        z3="1.6910"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.60244"
                        y3="-0.61666"
                        z3="0.28969"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.6526"
                        y3="-0.49866"
                        z3="0.10627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C25H22N2S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.4758999999996</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/C25H22N2S3/c1-4-10-20(11-5-1)17-28-23-16-26-27-25(30-19-22-14-8-3-9-15-22)24(23)29-18-21-12-6-2-7-13-21/h1-16H,17-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,24,25,22,23,26,27,18,19,15,16,20,21,17,10,7,13,12,9,14,8,6,11,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:52SSSN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s2s6;s7;s2;s3s4s6;s10;s3;s13;s9;s9;s5s8;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s22s23;s24s25;s26s27;s7;s7;s10;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-29519.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=000248183.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000248183</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 32 32 14 14 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 31.9720718 31.9720718 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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="55">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">6 7 8 10 11 13 5 11 17 8 11 9 31 32 17 15 16 12 33 34 18 19 14 35 36 20 21 22 37 23 38 39 24 40 25 41 26 42 27 43 28 44 28 45 29 46 29 47 30 48 30 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.7549 1.8285 1.7441 1.8251 1.7432 1.825 1.2913 1.3802 1.3682 1.4029 1.4008 1.4927 1.1079 1.1066 1.406 1.4045 1.4045 1.4944 1.1071 1.1066 1.4043 1.4044 1.4915 1.1097 1.109 1.4046 1.4045 1.397 1.0894 1.3971 1.0892 1.0921 1.3972 1.0887 1.3971 1.0892 1.397 1.0894 1.3971 1.0889 1.3986 1.0889 1.3986 1.0888 1.3985 1.0891 1.3986 1.0892 1.3986 1.0891 1.3986 1.089 1.088 1.0884 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">6 8 11 5 4 1 1 8 1 1 1 9 9 31 2 2 6 7 7 15 2 2 2 12 12 33 3 3 4 10 10 18 3 3 3 14 14 35 13 13 20 9 9 22 9 9 23 5 5 8 12 12 24 12 12 25 14 14 26 14 14 27 15 15 28 16 16 28 18 18 29 19 19 29 20 20 30 21 21 30 22 22 23 24 24 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 10 13 11 17 8 11 11 9 31 32 31 32 32 6 17 17 15 16 16 12 33 34 33 34 34 4 6 6 18 19 19 14 35 36 35 36 36 20 21 21 22 37 37 23 38 38 8 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 28 45 45 29 46 46 29 47 47 30 48 48 30 49 49 23 50 50 25 51 51 27 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">102.74 104.8552 104.4489 121.2512 121.3582 117.574 124.6904 117.626 103.8009 110.7693 110.3607 112.5839 112.6248 106.7633 116.4801 125.2057 118.3139 120.1521 120.189 119.6589 103.306 111.003 111.2227 112.0948 112.2921 107.001 116.4939 122.6982 120.8078 120.1865 120.1289 119.6846 103.7247 110.5074 110.7992 113.1779 113.3617 105.3934 120.1655 120.2029 119.6316 120.0127 120.0756 119.9105 120.0098 120.0857 119.9028 120.6392 115.8494 123.5114 119.997 120.1826 119.8199 119.9937 120.1805 119.8249 120.03 120.0886 119.8811 120.0337 120.0978 119.8684 120.2296 119.7961 119.9742 120.2311 119.8008 119.9679 120.2325 119.8081 119.9593 120.235 119.7949 119.97 120.223 119.8044 119.9726 120.2197 119.8168 119.9635 119.8571 120.0692 120.0735 119.8567 120.0764 120.0668 119.8617 120.0654 120.0729</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">7 7 6 6 6 10 10 8 8 8 13 13 11 11 11 11 5 5 4 4 1 1 11 11 1 1 8 8 1 1 31 31 32 32 2 2 6 6 7 7 16 16 7 7 15 15 2 2 33 33 34 34 10 10 19 19 10 10 18 18 3 3 35 35 36 36 13 13 21 21 13 13 20 20 9 9 37 37 9 9 38 38 12 12 40 40 12 12 41 41 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">6 6 7 7 7 8 8 10 10 10 11 11 13 13 13 5 11 11 17 17 8 8 8 8 11 11 11 11 9 9 9 9 9 9 17 17 17 17 15 15 15 15 16 16 16 16 12 12 12 12 12 12 18 18 18 18 19 19 19 19 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">8 11 9 31 32 6 17 12 33 34 4 6 14 35 36 17 3 6 8 39 2 17 2 17 3 4 3 4 15 16 15 16 15 16 5 39 5 39 22 37 22 37 23 38 23 38 18 19 18 19 18 19 24 40 24 40 25 41 25 41 20 21 20 21 20 21 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 29 46 29 46 29 47 29 47 30 48 30 48 30 49 30 49 23 50 23 50 22 50 22 50 25 51 25 51 24 51 24 51 27 52 27 52 26 52 26 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-109.7256 74.1814 179.3098 -59.6193 58.3999 176.7966 -3.0096 -177.5157 62.1648 -56.8525 2.1215 -177.921 178.2669 -60.1376 56.3009 0.3157 179.3608 -0.5975 0.2613 -179.7522 4.069 -176.1108 -179.5565 0.2637 -3.5779 176.3778 -179.669 0.2867 92.077 -87.8633 -27.7673 152.2925 -148.5485 31.5113 179.257 -0.7284 -0.546 179.4686 179.7374 -0.6651 -0.3221 179.2754 -179.7497 0.7294 0.3098 -179.2111 93.5847 -86.3832 -146.8441 33.188 -26.3481 153.684 179.7852 -0.4697 -0.2468 179.4984 -179.8307 0.5289 0.2013 -179.4392 86.4344 -93.633 -33.3576 146.5749 -153.3227 26.6098 179.8029 -0.3736 -0.13 179.6935 -179.7634 0.2922 0.1695 -179.7749 0.0935 179.9574 -179.5046 0.3592 -0.069 -179.9224 179.4529 -0.4006 0.1058 -179.973 -179.6403 0.2809 -0.0145 -179.912 179.6272 -0.2703 0.0144 179.9867 -179.8095 0.1629 -0.0936 179.9188 179.8509 -0.1368 0.1486 179.9964 -179.715 0.1328 -0.1609 179.9913 179.6923 -0.1555 0.0817 179.9884 -179.8394 0.0673 -0.1275 179.9658 179.7699 -0.1368 0.0624 -179.9416 -179.9099 0.0861 -0.0227 179.9812 179.9649 -0.0311</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 27966 NPrTT= 139294 LenC2= 20581 LenP2D= 58775.</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= 368 RedAO= T EigKep= 8.78D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 276</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="150">0.00127 0.00397 0.00435 0.00679 0.00718 0.00851 0.01131 0.01264 0.01552 0.01560 0.01573 0.01726 0.01863 0.01894 0.01978 0.02040 0.02041 0.02044 0.02064 0.02073 0.02076 0.02079 0.02085 0.02088 0.02093 0.02103 0.02104 0.02107 0.02107 0.02108 0.02110 0.02113 0.02114 0.02116 0.02117 0.02118 0.02119 0.02119 0.02120 0.02124 0.02314 0.02407 0.03578 0.05654 0.06464 0.06522 0.06604 0.06838 0.07008 0.10451 0.11174 0.11381 0.13785 0.13852 0.14187 0.15548 0.15967 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16003 0.16009 0.16017 0.16177 0.18479 0.21998 0.22000 0.22000 0.22002 0.22005 0.22029 0.22055 0.22392 0.22984 0.23425 0.23486 0.23492 0.23528 0.24250 0.24924 0.24957 0.25004 0.25014 0.25034 0.25133 0.25465 0.25995 0.26464 0.28813 0.29514 0.30553 0.31129 0.32598 0.32685 0.32858 0.32901 0.32953 0.32971 0.32992 0.33152 0.33883 0.34319 0.34883 0.34886 0.34902 0.34904 0.34909 0.34919 0.34926 0.34936 0.34941 0.34945 0.34958 0.34987 0.35010 0.35032 0.35144 0.38021 0.41482 0.41489 0.41521 0.41647 0.41698 0.41711 0.42833 0.44249 0.45070 0.45112 0.45167 0.45423 0.45430 0.45591 0.45823 0.45917 0.45925 0.46037 0.46127 0.46179 0.47103 0.49526 0.50793 0.62514</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.92807734D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00143287 0.00000084</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000045 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                     </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">0.000052 0.000011 0.007686 0.001433</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.143805e-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="55">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">6 7 8 10 11 13 5 11 17 8 11 9 31 32 17 15 16 12 33 34 18 19 14 35 36 20 21 22 37 23 38 39 24 40 25 41 26 42 27 43 28 44 28 45 29 46 29 47 30 48 30 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8355 1.9495 1.8218 1.9296 1.8233 1.9303 1.3737 1.3748 1.3643 1.4146 1.4249 1.505 1.1012 1.1003 1.4275 1.4204 1.419 1.5091 1.1021 1.1021 1.419 1.4191 1.5081 1.0996 1.0999 1.4194 1.4196 1.4113 1.0966 1.413 1.0969 1.092 1.4123 1.0967 1.4123 1.0966 1.4126 1.0966 1.4124 1.0968 1.4155 1.0957 1.414 1.0957 1.4144 1.0956 1.4145 1.0955 1.4145 1.0957 1.4147 1.0958 1.0958 1.0956 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">6 8 11 5 4 1 1 8 1 1 1 9 9 31 2 2 6 7 7 15 2 2 2 12 12 33 3 3 4 10 10 18 3 3 3 14 14 35 13 13 20 9 9 22 9 9 23 5 5 8 12 12 24 12 12 25 14 14 26 14 14 27 15 15 28 16 16 28 18 18 29 19 19 29 20 20 30 21 21 30 22 22 23 24 24 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 10 13 11 17 8 11 11 9 31 32 31 32 32 6 17 17 15 16 16 12 33 34 33 34 34 4 6 6 18 19 19 14 35 36 35 36 36 20 21 21 22 37 37 23 38 38 8 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 28 45 45 29 46 46 29 47 47 30 48 48 30 49 49 23 50 50 25 51 51 27 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">98.6353 101.5117 99.8865 118.8383 119.7155 121.4083 121.3956 117.1816 109.4813 105.0098 105.7622 112.4311 112.9289 110.697 118.8189 124.2005 116.9795 120.3336 120.6404 119.0259 108.3172 107.0671 107.2261 111.9574 111.8574 110.1663 117.1141 119.2252 123.6605 120.4728 120.5775 118.949 108.3078 106.098 106.2195 113.5964 113.5063 108.5935 120.6531 120.5762 118.7706 120.454 119.2807 120.2644 120.5501 119.4885 119.9614 123.6116 113.8954 122.4923 120.5849 119.521 119.8941 120.5437 119.5441 119.9121 120.6554 119.4022 119.9424 120.6941 119.3668 119.9388 120.1549 119.8429 120.0022 120.0476 119.8925 120.0598 120.0707 119.8753 120.0539 120.1084 119.8492 120.0423 120.1161 119.8563 120.0275 120.0762 119.8866 120.037 119.7656 120.1198 120.1145 119.7426 120.1347 120.1226 119.6871 120.1501 120.1626</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">7 7 6 6 6 10 10 8 8 8 13 13 11 11 11 11 5 5 4 4 1 1 11 11 1 1 8 8 1 1 31 31 32 32 2 2 6 6 7 7 16 16 7 7 15 15 2 2 33 33 34 34 10 10 19 19 10 10 18 18 3 3 35 35 36 36 13 13 21 21 13 13 20 20 9 9 37 37 9 9 38 38 12 12 40 40 12 12 41 41 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">6 6 7 7 7 8 8 10 10 10 11 11 13 13 13 5 11 11 17 17 8 8 8 8 11 11 11 11 9 9 9 9 9 9 17 17 17 17 15 15 15 15 16 16 16 16 12 12 12 12 12 12 18 18 18 18 19 19 19 19 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">8 11 9 31 32 6 17 12 33 34 4 6 14 35 36 17 3 6 8 39 2 17 2 17 3 4 3 4 15 16 15 16 15 16 5 39 5 39 22 37 22 37 23 38 23 38 18 19 18 19 18 19 24 40 24 40 25 41 25 41 20 21 20 21 20 21 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 29 46 29 46 29 47 29 47 30 48 30 48 30 49 30 49 23 50 23 50 22 50 22 50 25 51 25 51 24 51 24 51 27 52 27 52 26 52 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-103.2972 78.1295 -163.6926 -42.7691 74.3531 177.2377 -2.3867 -177.6459 61.4465 -56.7667 3.7397 -176.438 176.9121 -60.7895 54.651 0.4504 178.6989 -1.1148 0.6288 -179.6676 2.0997 -178.2489 -179.2693 0.382 -0.5085 179.3015 -179.1396 0.6703 83.4105 -96.478 -32.8995 147.212 -159.0409 21.0707 178.5899 -1.0888 -1.0408 179.2805 179.6142 -0.7121 -0.4955 179.1781 -179.6494 0.3334 0.4607 -179.5565 91.7812 -87.9091 -150.3918 29.918 -26.1822 154.1276 179.9696 0.0173 -0.3352 179.7125 179.9812 0.0709 0.2862 -179.624 90.7019 -89.2813 -26.8946 153.1223 -151.6045 28.4124 179.7757 -0.1535 -0.2408 179.83 -179.7644 0.0513 0.2521 -179.9321 0.2208 -179.8255 -179.4496 0.504 -0.1507 179.8028 179.8665 -0.18 0.1931 -179.7053 -179.8548 0.2468 -0.0953 179.8234 179.8146 -0.2666 0.1262 -179.7555 -179.9449 0.1733 -0.1488 179.6744 -179.9635 -0.1403 0.0957 -179.9958 -179.8579 0.0506 -0.1307 179.9609 179.9159 0.0074 0.0028 -179.9324 179.901 -0.0342 -0.0514 179.8839 -179.97 -0.0347 -0.0183 -179.8605 179.8633 0.0211 0.0294 179.8716 -179.7935</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.225653"
                                 y3="-0.598278"
                                 z3="0.629766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.726996"
                                 y3="0.874582"
                                 z3="-0.107771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.712203"
                                 y3="0.792475"
                                 z3="-0.150067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.226688"
                                 y3="2.811989"
                                 z3="-1.047425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.146584"
                                 y3="3.466857"
                                 z3="-1.315719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.04715"
                                 y3="0.949278"
                                 z3="-0.178317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.244142"
                                 y3="-1.790746"
                                 z3="-0.674412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.21653"
                                 y3="1.663974"
                                 z3="-0.478246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.083636"
                                 y3="-3.120535"
                                 z3="-0.015594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.013814"
                                 y3="2.022475"
                                 z3="-0.705576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.179629"
                                 y3="1.556993"
                                 z3="-0.474928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.285418"
                                 y3="1.287819"
                                 z3="-0.429049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.95285"
                                 y3="1.973864"
                                 z3="-0.779194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.25323"
                                 y3="1.286001"
                                 z3="-0.533072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.174367"
                                 y3="-3.723066"
                                 z3="0.632353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.158805"
                                 y3="-3.77508"
                                 z3="-0.039257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.088771"
                                 y3="2.942177"
                                 z3="-1.049949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.870404"
                                 y3="0.489151"
                                 z3="-1.425049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.900784"
                                 y3="1.392555"
                                 z3="0.829015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.896878"
                                 y3="1.416595"
                                 z3="0.708502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.84161"
                                 y3="0.505438"
                                 z3="-1.541556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.02231"
                                 y3="-4.970212"
                                 z3="1.243272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.303483"
                                 y3="-5.021964"
                                 z3="0.574037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.061719"
                                 y3="-0.192418"
                                 z3="-1.163694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.091452"
                                 y3="0.707312"
                                 z3="1.083331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.116815"
                                 y3="0.774426"
                                 z3="0.934565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.062195"
                                 y3="-0.133313"
                                 z3="-1.308883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.21461"
                                 y3="-5.622377"
                                 z3="1.214308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.674561"
                                 y3="-0.084477"
                                 z3="0.088788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.701792"
                                 y3="-0.000332"
                                 z3="-0.072272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.281545"
                                 y3="-1.608619"
                                 z3="-1.018079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.410482"
                                 y3="-1.671964"
                                 z3="-1.558635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.965299"
                                 y3="2.98836"
                                 z3="-0.166746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.883269"
                                 y3="2.245338"
                                 z3="-1.781596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.866362"
                                 y3="2.946279"
                                 z3="-0.251507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.771872"
                                 y3="2.20246"
                                 z3="-1.849215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.138067"
                                 y3="-3.21602"
                                 z3="0.665028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.012644"
                                 y3="-3.308308"
                                 z3="-0.528661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.940553"
                                 y3="3.574702"
                                 z3="-1.309059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.395976"
                                 y3="0.395674"
                                 z3="-2.400499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.449258"
                                 y3="2.002462"
                                 z3="1.610367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.444701"
                                 y3="2.016154"
                                 z3="1.497716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.347418"
                                 y3="0.396023"
                                 z3="-2.505658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.870136"
                                 y3="-5.433816"
                                 z3="1.745245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.268551"
                                 y3="-5.525793"
                                 z3="0.554736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.512956"
                                 y3="-0.810616"
                                 z3="-1.938514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.565195"
                                 y3="0.7897"
                                 z3="2.060685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.61258"
                                 y3="0.878015"
                                 z3="1.8987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.515884"
                                 y3="-0.73659"
                                 z3="-2.093769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.330125"
                                 y3="-6.593581"
                                 z3="1.690997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.602438"
                                 y3="-0.616662"
                                 z3="0.28969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.652602"
                                 y3="-0.498658"
                                 z3="0.10627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C25H22N2S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.4758999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H22N2S3/c1-4-10-20(11-5-1)17-28-23-16-26-27-25(30-19-22-14-8-3-9-15-22)24(23)29-18-21-12-6-2-7-13-21/h1-16H,17-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,24,25,22,23,26,27,18,19,15,16,20,21,17,10,7,13,12,9,14,8,6,11,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:52SSSN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s2s6;s7;s2;s3s4s6;s10;s3;s13;s9;s9;s5s8;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s22s23;s24s25;s26s27;s7;s7;s10;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1885631 0.0635487 0.0496439</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-9.97165 -9.96027 -9.95154 -9.94204 -9.94015 -9.93070 -9.92816 -9.92721 -9.91875 -9.91787 -9.91298 -9.91231 -9.91181 -9.91147 -9.91104 -9.90628 -9.90595 -9.90582 -9.90554 -9.90536 -9.90436 -9.90411 -9.90392 -9.90374 -9.90351 -7.71026 -7.70449 -7.69532 -5.73344 -5.72775 -5.72716 -5.72114 -5.71978 -5.71878 -5.71429 -5.71298 -5.70378 -0.96724 -0.81814 -0.80372 -0.79677 -0.79038 -0.78471 -0.75358 -0.73549 -0.72986 -0.69159 -0.68850 -0.68781 -0.68225 -0.68036 -0.67020 -0.63365 -0.62071 -0.60516 -0.56745 -0.55965 -0.55361 -0.55274 -0.55118 -0.53553 -0.52843 -0.52586 -0.49417 -0.47382 -0.46605 -0.46572 -0.46193 -0.43425 -0.43248 -0.42493 -0.42398 -0.42332 -0.41422 -0.41082 -0.40731 -0.40039 -0.39022 -0.38684 -0.38009 -0.37840 -0.37710 -0.37204 -0.36980 -0.36651 -0.36051 -0.35649 -0.33569 -0.33144 -0.32692 -0.32526 -0.31619 -0.31307 -0.31068 -0.30785 -0.30519 -0.30513 -0.30164 -0.29957 -0.29653 -0.28269 -0.26591 -0.23856 -0.23312 -0.23256 -0.23067 -0.22652 -0.22547 -0.21230 -0.20513 -0.20110 -0.17117</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.08299 -0.06316 -0.05190 -0.04477 -0.04313 -0.04144 -0.03700 -0.03616 0.00325 0.01586 0.02552 0.03689 0.07342 0.07603 0.07880 0.08340 0.09134 0.09674 0.09755 0.10392 0.10941 0.11304 0.11935 0.12145 0.12700 0.13058 0.13125 0.13232 0.13587 0.13903 0.13991 0.14158 0.14848 0.15089 0.15214 0.15318 0.15469 0.15916 0.16331 0.16806 0.17293 0.18547 0.19060 0.20250 0.21036 0.21209 0.21476 0.22039 0.22461 0.23139 0.23570 0.24498 0.25078 0.25502 0.25735 0.26025 0.26241 0.26496 0.27010 0.27579 0.28113 0.28540 0.28840 0.28913 0.29234 0.29947 0.30065 0.30512 0.30830 0.31210 0.31378 0.31712 0.32462 0.32756 0.32849 0.33057 0.33191 0.33631 0.34595 0.35134 0.35478 0.35771 0.35913 0.36273 0.36467 0.36564 0.36727 0.37026 0.37219 0.37338 0.37981 0.38599 0.38873 0.39139 0.39425 0.39555 0.39905 0.40212 0.40555 0.40872 0.41641 0.41975 0.42550 0.42899 0.43251 0.43327 0.43639 0.44075 0.44461 0.45455 0.46326 0.46713 0.47687 0.47884 0.48830 0.49629 0.49869 0.50190 0.51103 0.51570 0.52320 0.53253 0.53883 0.54850 0.55513 0.56546 0.57467 0.58344 0.59799 0.60166 0.60434 0.61148 0.61439 0.61703 0.62299 0.62530 0.63626 0.63823 0.64218 0.65016 0.65294 0.65819 0.66823 0.67170 0.67582 0.68316 0.70117 0.71019 0.71533 0.73464 0.73731 0.74252 0.74668 0.77056 0.77740 0.79308 0.80192 0.82696 0.84310 0.86319 0.88388 0.90039 0.90700 0.90888 0.91254 0.91467 0.91877 0.92546 0.93597 0.94150 0.94698 0.95359 0.96577 0.97825 0.99112 1.00630 1.02449 1.03160 1.03218 1.03959 1.05066 1.05936 1.08195 1.08870 1.09947 1.10093 1.10478 1.10798 1.12035 1.14096 1.15350 1.16178 1.16708 1.17287 1.22813 1.23138 1.23450 1.29237 1.30168 1.30589 1.31721 1.33172 1.34392 1.35512 1.36347 1.48378 1.49057 1.49175 1.54130 5.11968 5.13323 5.15903 5.17102 5.18853 5.22221 5.27393 5.29591 5.35660 7.41254 7.52175 7.63467 22.28582 22.31889 22.32803 22.35129 22.51964 22.52813 22.53004 22.54734 22.55345 22.55569 22.58154 22.61020 22.61973 22.62076 22.62637 22.66445 22.66863 22.67119 22.67415 22.67603 22.68338 22.75852 22.78499 22.79142 22.79218 31.42952 31.60162 191.66019 191.79897 191.92473</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 id="a4"
                                 x3="-1.134071"
                                 y3="2.575026"
                                 z3="-0.971556">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.002065"
                                 y3="3.273232"
                                 z3="-1.315088">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.382021"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.659314"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                              </property>
                           </atom>
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                                 y3="2.770329"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
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                                 y3="0.872604"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.37015"
                                 y3="1.990401"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.974452"
                                 y3="1.421832"
                                 z3="0.70258">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
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                                 y3="0.17122"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.037881"
                                 y3="-4.902185"
                                 z3="0.920442">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.273818"
                                 y3="-5.649382"
                                 z3="0.623181">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.627372"
                                 y3="0.431415"
                                 z3="-1.316496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.699139"
                                 y3="1.549245"
                                 z3="0.858748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.258395"
                                 y3="0.865962"
                                 z3="0.897195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.031117"
                                 y3="-0.38591"
                                 z3="-1.192127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.056224"
                                 y3="-5.916991"
                                 z3="1.021738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.331545"
                                 y3="0.768876"
                                 z3="-0.137182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.790554"
                                 y3="-0.039986"
                                 z3="-0.049828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.822979"
                                 y3="-1.52897"
                                 z3="-1.083334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.922859"
                                 y3="-2.008031"
                                 z3="-1.133039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.04505"
                                 y3="3.086924"
                                 z3="-0.190663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.975322"
                                 y3="2.211148"
                                 z3="-1.770156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.70657"
                                 y3="2.66251"
                                 z3="-0.173729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.552899"
                                 y3="1.765758"
                                 z3="-1.71068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.448713"
                                 y3="-2.837952"
                                 z3="0.350842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.652195"
                                 y3="-4.1671"
                                 z3="-0.183529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.057891"
                                 y3="3.404397"
                                 z3="-1.308602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.753932"
                                 y3="0.607248"
                                 z3="-2.412217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.881937"
                                 y3="2.592683"
                                 z3="1.450923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.564285"
                                 y3="2.123204"
                                 z3="1.439049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.160944"
                                 y3="-0.098078"
                                 z3="-2.270787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.069145"
                                 y3="-5.104603"
                                 z3="1.230349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.037842"
                                 y3="-6.430941"
                                 z3="0.700823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.112792"
                                 y3="-0.17138"
                                 z3="-2.091891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.240133"
                                 y3="1.813895"
                                 z3="1.773869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.842718"
                                 y3="1.139515"
                                 z3="1.782838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.439179"
                                 y3="-1.084545"
                                 z3="-1.931135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.325687"
                                 y3="-6.906025"
                                 z3="1.409052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.363206"
                                 y3="0.428104"
                                 z3="0.004004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.787439"
                                 y3="-0.469769"
                                 z3="0.099429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C25H22N2S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.4758999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H22N2S3/c1-4-10-20(11-5-1)17-28-23-16-26-27-25(30-19-22-14-8-3-9-15-22)24(23)29-18-21-12-6-2-7-13-21/h1-16H,17-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,24,25,22,23,26,27,18,19,15,16,20,21,17,10,7,13,12,9,14,8,6,11,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:52SSSN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s2s6;s7;s2;s3s4s6;s10;s3;s13;s9;s9;s5s8;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s22s23;s24s25;s26s27;s7;s7;s10;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1825817 0.0579382 0.0458159</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= 330 330 330 330 330 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 27966 NPrTT= 139294 LenC2= 20106 LenP2D= 57168.</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= 368 RedAO= T EigKep= 1.03D-03 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 328 331 332 332 332 MxSgAt= 52 MxSgA2= 52.</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">-2267.31789014956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.45114635870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133256209143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.70947365005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258327291342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.70469660803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004777042014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.75319431293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048497704897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76383484912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010640536193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76417503339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340184271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76426572959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090696201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76427699078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011261185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76435220748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075216698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76436980864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017601164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76436645453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003354108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76437038394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003929409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76437048764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76437049117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76437049159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76437049147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.76437049152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-2267.76437049</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">2.260805387341e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.149057375258e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.882784809462e+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=      429342 IEndB=      429342 NGot=   939524096 MDV=   939247187</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247187 LenY=   939111322</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">7.34684495e-01 -9.37458598e-01 -1.86564299e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">16 16 16 7 7 6 6 6 6 6 6 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001494674 -0.009007434 0.036688522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009234761 -0.029485550 0.014775150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000120571 -0.033539734 0.016527802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054683178 -0.018648414 0.005994973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046984156 0.037990643 -0.015205310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006491518 0.013693879 -0.005765723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010193445 -0.008700351 -0.026049903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006551297 0.014882443 -0.006799212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003438549 -0.003852124 -0.009765593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007101249 0.024116949 -0.010809529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016430886 0.015006838 -0.007599921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004446628 0.008861804 -0.004562637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005069240 0.028476856 -0.012858800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003814574 0.007115015 -0.003881441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004966394 0.002977165 0.000337652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004220368 0.002529223 -0.002221087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277463 0.003599621 -0.001943850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002482246 -0.000491501 -0.003941620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002372191 0.002778493 0.003700235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002157481 0.002737160 0.003886214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002374268 -0.000639216 -0.003996358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008349623 -0.004504043 0.005464559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009920684 -0.004745576 0.000007315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004562353 -0.006827636 -0.007837422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004554761 0.000600577 0.010271445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004794368 0.000936331 0.010060385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004670673 -0.006522831 -0.007967434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988587 -0.008866207 0.004361357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008564295 -0.004954746 0.001845042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008796880 -0.004714776 0.001622671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001576123 -0.000053645 0.004313794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001842950 0.000618537 0.004207290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237541 -0.002719224 0.001457575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186502 -0.003015572 0.000897828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001138571 -0.006049387 0.000526642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000741275 -0.004348711 0.004099007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003741200 0.002858139 -0.000699267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003156769 0.002795276 -0.002589793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494238 0.000456095 -0.000463253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002799897 0.000464045 -0.004435959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002583645 0.003130148 0.002679826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002647510 0.002916599 0.002630967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002944474 0.000302379 -0.004184099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003656503 -0.002157487 0.002093771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004165738 -0.002354899 -0.000134805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002039857 -0.002502023 -0.003214296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002062000 0.000377358 0.003877102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002283262 0.000468884 0.003995417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143141 -0.002547633 -0.003359704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000546511 -0.004780074 0.002269152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004290526 -0.002357914 0.000880797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004544243 -0.002303743 0.000814526</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054683178</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010450716</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79846159180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79846970923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008117425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79877615573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306446506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79878071481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004559072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79877937211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001342695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79878865842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009286312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79878903671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000378290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79878905153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79878905188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79878905199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79878905195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-2267.79878905</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.258920874935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.132806312599e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.802719218418e+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=      429342 IEndB=      429342 NGot=   939524096 MDV=   939247187</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247187 LenY=   939111322</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">
                  <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="368">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string" dictRef="x:label" size="368">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">S S S N N C C C C C C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.251141 0.246978 0.227303 -0.056192 -0.051503 -0.087053 -0.821646 -0.074661 0.493565 -0.829895 -0.340483 0.475833 -0.782961 0.469443 -0.358839 -0.391921 -0.343499 -0.379761 -0.370789 -0.377073 -0.378424 -0.218894 -0.218604 -0.219823 -0.219565 -0.221230 -0.222541 -0.235128 -0.232790 -0.236313 0.292768 0.284930 0.279322 0.278126 0.296218 0.292529 0.251909 0.236334 0.274481 0.236275 0.239316 0.239559 0.237450 0.228975 0.227809 0.230197 0.230828 0.228133 0.227611 0.229877 0.232703 0.229971</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">9.15172242e-01 -8.68525771e-01 -2.96087282e-01</array>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3261 -2.2076 -0.7526</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2940</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.8059 -5.8802 8.9287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.4528 -13.5373 -13.9154 9.8059 -5.8802 8.9287</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.1748 -88.5608 52.8995 8.4721 -22.6595 49.7522 -0.9423 15.6321 84.5709 1.9892</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19526.7058 -6719.8217 -1015.7354 -792.7460 57.5005 -925.8604 369.8589 141.9968 550.0973 -4988.5494 -3696.8876 -1429.6235 491.0540 -11.8194 -301.3449</array>
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               </property>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248183</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H22N2S3)]</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="0.3647"
                        y3="-0.78194"
                        z3="0.95549"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.05113"
                        y3="0.82289"
                        z3="0.07809"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.53336"
                        y3="0.51266"
                        z3="0.16333"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.13407"
                        y3="2.57503"
                        z3="-0.97156"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.00207"
                        y3="3.27323"
                        z3="-1.31509"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.25777"
                        y3="0.80692"
                        z3="0.04269"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00467"
                        y3="-1.99592"
                        z3="-0.52684"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.41937"
                        y3="1.52694"
                        z3="-0.32248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3596"
                        y3="-3.35277"
                        z3="0.01276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.23663"
                        y3="2.12995"
                        z3="-0.70255"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.99963"
                        y3="1.38202"
                        z3="-0.30164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.65688"
                        y3="1.65931"
                        z3="-0.50599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.8364"
                        y3="1.68067"
                        z3="-0.65137"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.20505"
                        y3="1.08331"
                        z3="-0.4411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.69168"
                        y3="-3.6282"
                        z3="0.42165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.61954"
                        y3="-4.37383"
                        z3="0.12318"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.22547"
                        y3="2.77033"
                        z3="-0.99642"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.29805"
                        y3="0.8726"
                        z3="-1.49772"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.37015"
                        y3="1.9904"
                        z3="0.67536"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.97445"
                        y3="1.42183"
                        z3="0.70258"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.74753"
                        y3="0.17122"
                        z3="-1.38406"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.03788"
                        y3="-4.90219"
                        z3="0.92044"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.27382"
                        y3="-5.64938"
                        z3="0.62318"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.62737"
                        y3="0.43142"
                        z3="-1.3165"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.69914"
                        y3="1.54925"
                        z3="0.85875"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.2584"
                        y3="0.86596"
                        z3="0.8972"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.03112"
                        y3="-0.38591"
                        z3="-1.19213"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.05622"
                        y3="-5.91699"
                        z3="1.02174"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.33155"
                        y3="0.76888"
                        z3="-0.13718"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.79055"
                        y3="-0.03999"
                        z3="-0.04983"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.82298"
                        y3="-1.52897"
                        z3="-1.08333"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.92286"
                        y3="-2.00803"
                        z3="-1.13304"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.04505"
                        y3="3.08692"
                        z3="-0.19066"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.97532"
                        y3="2.21115"
                        z3="-1.77016"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.70657"
                        y3="2.66251"
                        z3="-0.17373"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.5529"
                        y3="1.76576"
                        z3="-1.71068"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.44871"
                        y3="-2.83795"
                        z3="0.35084"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.6522"
                        y3="-4.1671"
                        z3="-0.18353"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.05789"
                        y3="3.4044"
                        z3="-1.3086"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.75393"
                        y3="0.60725"
                        z3="-2.41222"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.88194"
                        y3="2.59268"
                        z3="1.45092"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.56428"
                        y3="2.1232"
                        z3="1.43905"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.16094"
                        y3="-0.09808"
                        z3="-2.27079"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.06915"
                        y3="-5.1046"
                        z3="1.23035"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.03784"
                        y3="-6.43094"
                        z3="0.70082"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.11279"
                        y3="-0.17138"
                        z3="-2.09189"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.24013"
                        y3="1.8139"
                        z3="1.77387"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.84272"
                        y3="1.13952"
                        z3="1.78284"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.43918"
                        y3="-1.08455"
                        z3="-1.93114"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.32569"
                        y3="-6.90603"
                        z3="1.40905"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.36321"
                        y3="0.4281"
                        z3="0.0040"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.78744"
                        y3="-0.46977"
                        z3="0.09943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C25H22N2S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.4758999999996</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/C25H22N2S3/c1-4-10-20(11-5-1)17-28-23-16-26-27-25(30-19-22-14-8-3-9-15-22)24(23)29-18-21-12-6-2-7-13-21/h1-16H,17-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,24,25,22,23,26,27,18,19,15,16,20,21,17,10,7,13,12,9,14,8,6,11,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:52SSSN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s2s6;s7;s2;s3s4s6;s10;s3;s13;s9;s9;s5s8;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s22s23;s24s25;s26s27;s7;s7;s10;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-5376.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=000248183-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=7GB</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">000248183</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 32 32 14 14 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 31.9720718 31.9720718 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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">0.000194 0.000043 0.067209 0.023973</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.519041e-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">2998.6241939715</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22N2S3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.19349"
                                 y3="0.909071"
                                 z3="-0.939219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.075332"
                                 y3="-0.459001"
                                 z3="-0.318283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.504831"
                                 y3="-0.846694"
                                 z3="-0.357322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.837854"
                                 y3="-2.865039"
                                 z3="0.446936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.378739"
                                 y3="-3.459042"
                                 z3="0.679326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.302995"
                                 y3="-0.801305"
                                 z3="-0.282148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.286989"
                                 y3="1.826887"
                                 z3="0.712278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.552071"
                                 y3="-1.416259"
                                 z3="-0.031732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.827879"
                                 y3="3.193337"
                                 z3="0.387992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.429257"
                                 y3="-1.709847"
                                 z3="0.252219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.86606"
                                 y3="-1.576323"
                                 z3="-0.031123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.775697"
                                 y3="-1.039259"
                                 z3="0.131171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.63624"
                                 y3="-2.280528"
                                 z3="0.267099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.072477"
                                 y3="-1.835621"
                                 z3="0.150737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.191444"
                                 y3="3.35769"
                                 z3="0.025788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.01393"
                                 y3="4.334578"
                                 z3="0.436648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.527657"
                                 y3="-2.762477"
                                 z3="0.44251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.332413"
                                 y3="-0.338869"
                                 z3="1.232565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.502148"
                                 y3="-1.093138"
                                 z3="-1.086749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.815203"
                                 y3="-2.089666"
                                 z3="-1.031805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.706521"
                                 y3="-1.154263"
                                 z3="1.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.703302"
                                 y3="4.638959"
                                 z3="-0.270931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.497672"
                                 y3="5.617629"
                                 z3="0.138975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.592619"
                                 y3="0.28904"
                                 z3="1.122094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.761984"
                                 y3="-0.464973"
                                 z3="-1.199363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.161931"
                                 y3="-1.677117"
                                 z3="-1.139055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.052998"
                                 y3="-0.740844"
                                 z3="1.118295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.858036"
                                 y3="5.773001"
                                 z3="-0.214215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.310875"
                                 y3="0.227454"
                                 z3="-0.094802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.78489"
                                 y3="-1.001103"
                                 z3="-0.064014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.039188"
                                 y3="1.17967"
                                 z3="1.189799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.63386"
                                 y3="1.86196"
                                 z3="1.313531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.348897"
                                 y3="-2.593746"
                                 z3="-0.401084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.200445"
                                 y3="-1.985641"
                                 z3="1.294443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.394016"
                                 y3="-3.153474"
                                 z3="-0.356044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.324281"
                                 y3="-2.490111"
                                 z3="1.300786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.842477"
                                 y3="2.476763"
                                 z3="-0.026346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.069946"
                                 y3="4.215391"
                                 z3="0.708331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.438466"
                                 y3="-3.326632"
                                 z3="0.65367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.776903"
                                 y3="-0.287268"
                                 z3="2.17677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.078261"
                                 y3="-1.626506"
                                 z3="-1.94607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.334788"
                                 y3="-2.612752"
                                 z3="-1.867345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.141386"
                                 y3="-0.95185"
                                 z3="2.140605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.75746"
                                 y3="4.754588"
                                 z3="-0.546433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.161252"
                                 y3="6.491971"
                                 z3="0.183025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.013668"
                                 y3="0.822584"
                                 z3="1.981326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.314298"
                                 y3="-0.51618"
                                 z3="-2.144078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.724266"
                                 y3="-1.88358"
                                 z3="-2.056542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.530936"
                                 y3="-0.220563"
                                 z3="1.955924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.256101"
                                 y3="6.767612"
                                 z3="-0.444657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.289088"
                                 y3="0.71325"
                                 z3="-0.181321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.830262"
                                 y3="-0.682844"
                                 z3="-0.14574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C25H22N2S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.4758999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H22N2S3/c1-4-10-20(11-5-1)17-28-23-16-26-27-25(30-19-22-14-8-3-9-15-22)24(23)29-18-21-12-6-2-7-13-21/h1-16H,17-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,24,25,22,23,26,27,18,19,15,16,20,21,17,10,7,13,12,9,14,8,6,11,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:52SSSN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s2s6;s7;s2;s3s4s6;s10;s3;s13;s9;s9;s5s8;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s22s23;s24s25;s26s27;s7;s7;s10;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1825817 0.0579382 0.0458159</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= 27966 NPrTT= 139294 LenC2= 20106 LenP2D= 57168.</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= 368 RedAO= T EigKep= 1.03D-03 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 327 328 331 332 332 MxSgAt= 52 MxSgA2= 52.</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">-2267.37411505911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.47511917045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101004111341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.72379197599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248672805531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.71084970939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012942266597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.77621733571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065367626320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79811377650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021896440787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79858947381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000475697312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79876555343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176079620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79878129528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015741849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79865059680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000130698472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79866278950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012192700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79865592963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006859877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79866439348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008463849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79866466084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79866466634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79866466703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79866466710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.79866466718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-2267.79866467</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">2.258921645749e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.132806509958e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.802720595194e+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=      429946 IEndB=      429946 NGot=   939524096 MDV=   939246583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939246583 LenY=   939110718</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 939523204 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= 580000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.94D-14 1.00D-09 XBig12= 1.08D+03 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.94D-14 1.00D-09 XBig12= 2.98D+02 3.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.94D-14 1.00D-09 XBig12= 1.09D+00 8.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.94D-14 1.00D-09 XBig12= 1.17D-03 2.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 4 Test12= 2.94D-14 1.00D-09 XBig12= 2.39D-07 3.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 2.94D-14 1.00D-09 XBig12= 3.99D-11 4.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.94D-14 1.00D-09 XBig12= 6.65D-15 7.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 770 with 159 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 372.70 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">553.865 -3.394 340.976 8.145 5.418 223.267</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">900.171 6.292 650.535 20.200 -1.917 463.252</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">PT8802.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T23:10:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-88.11156 -88.09969 -88.09498 -14.04282 -14.03436 -9.98026 -9.97212 -9.96362 -9.95107 -9.94915 -9.93726 -9.93424 -9.92949 -9.92333 -9.92276 -9.91963 -9.91915 -9.91871 -9.91844 -9.91819 -9.91072 -9.91045 -9.91044 -9.91019 -9.91007 -9.90987 -9.90983 -9.90933 -9.90919 -9.90798 -7.71188 -7.70035 -7.69548 -5.73509 -5.72999 -5.72354 -5.72149 -5.71896 -5.71826 -5.71429 -5.71020 -5.70419 -0.94014 -0.79747 -0.79154 -0.78564 -0.78212 -0.77843 -0.73691 -0.72318 -0.71875 -0.68766 -0.68683 -0.67763 -0.67752 -0.67710 -0.66437 -0.62676 -0.61479 -0.60251 -0.56897 -0.55943 -0.55289 -0.54983 -0.54969 -0.53542 -0.52658 -0.52363 -0.48532 -0.47072 -0.46254 -0.46103 -0.45155 -0.43352 -0.42218 -0.42130 -0.41935 -0.41719 -0.41363 -0.40825 -0.39681 -0.39323 -0.38655 -0.38308 -0.37729 -0.37700 -0.37671 -0.37436 -0.36903 -0.36271 -0.36002 -0.35641 -0.33632 -0.33000 -0.32534 -0.31738 -0.31676 -0.31237 -0.31205 -0.30681 -0.30540 -0.30385 -0.30312 -0.29885 -0.29475 -0.28109 -0.26119 -0.23894 -0.23372 -0.23025 -0.22999 -0.22702 -0.22412 -0.21323 -0.20579 -0.20379 -0.19115</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.09492 -0.06756 -0.06407 -0.05295 -0.05122 -0.04928 -0.04081 -0.04048 -0.02350 -0.00165 0.00129 0.01186 0.04331 0.05086 0.06303 0.07549 0.08465 0.08952 0.09289 0.09617 0.09756 0.10691 0.11568 0.11710 0.12298 0.12580 0.12679 0.12827 0.13208 0.13390 0.13573 0.13968 0.14051 0.14421 0.15001 0.15165 0.15364 0.15532 0.16272 0.16589 0.16825 0.17848 0.18229 0.20037 0.20227 0.21054 0.21414 0.21598 0.21765 0.22732 0.23166 0.24108 0.24756 0.25119 0.25635 0.25914 0.26108 0.26387 0.26970 0.27114 0.27548 0.27770 0.28496 0.29048 0.29354 0.29525 0.29695 0.29868 0.30087 0.30730 0.31453 0.31627 0.32419 0.32612 0.32925 0.33118 0.33201 0.33787 0.34232 0.34894 0.35008 0.35342 0.35455 0.35806 0.35990 0.36143 0.36271 0.36542 0.36673 0.36799 0.37828 0.38138 0.38593 0.38742 0.38822 0.39451 0.39686 0.40032 0.40235 0.40617 0.40936 0.41203 0.42051 0.42264 0.42391 0.42616 0.43034 0.43099 0.43890 0.44401 0.45561 0.46017 0.46732 0.47018 0.47744 0.48080 0.48693 0.48857 0.49137 0.50141 0.50282 0.52241 0.52313 0.53398 0.54315 0.55261 0.55786 0.57546 0.59162 0.59739 0.60077 0.60446 0.60608 0.60967 0.61194 0.61687 0.61873 0.62218 0.62781 0.63237 0.64601 0.65030 0.65786 0.66239 0.66802 0.67981 0.68441 0.70084 0.70787 0.71668 0.72033 0.72567 0.73358 0.73777 0.75961 0.76679 0.78398 0.81832 0.82441 0.83130 0.87977 0.89607 0.90198 0.90313 0.90890 0.91182 0.91321 0.91671 0.92359 0.93669 0.95074 0.95591 0.95919 0.97399 0.97934 0.98799 1.01602 1.02318 1.02685 1.03714 1.05163 1.05867 1.08813 1.09137 1.09771 1.09879 1.10718 1.11521 1.12747 1.13634 1.14389 1.15389 1.16812 1.17499 1.21487 1.22246 1.23595 1.28733 1.29565 1.30000 1.30845 1.31367 1.32174 1.35169 1.37228 1.47178 1.47612 1.48702 1.52808 5.11148 5.11650 5.14257 5.15539 5.17834 5.19865 5.22237 5.26390 5.33968 7.38638 7.48605 7.58541 22.27831 22.30940 22.32230 22.33787 22.50995 22.52087 22.52438 22.53906 22.54758 22.54880 22.56546 22.59523 22.60198 22.61274 22.61683 22.65190 22.65432 22.65950 22.66404 22.66470 22.67305 22.73239 22.76283 22.77187 22.77291 31.45807 31.55492 191.62214 191.74970 191.85555</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">S S S N N C C C C C C C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.251086 0.246968 0.227420 -0.056256 -0.051531 -0.087052 -0.821636 -0.074520 0.493584 -0.829966 -0.340434 0.475763 -0.782908 0.469245 -0.358759 -0.391975 -0.343569 -0.379683 -0.370741 -0.376943 -0.378379 -0.218924 -0.218583 -0.219759 -0.219563 -0.221276 -0.222530 -0.235158 -0.232835 -0.236292 0.292723 0.284940 0.279314 0.278126 0.296227 0.292508 0.251855 0.236353 0.274503 0.236261 0.239302 0.239557 0.237429 0.228998 0.227800 0.230166 0.230819 0.228151 0.227601 0.229885 0.232718 0.229965</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S S S N N C C C C C C C C 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="30">0.251086 0.246968 0.227420 -0.056256 -0.051531 -0.087052 -0.243973 -0.074520 0.493584 -0.272525 -0.340434 0.475763 -0.194173 0.469245 -0.106904 -0.155621 -0.069065 -0.143422 -0.131438 -0.137386 -0.140950 0.010074 0.009217 0.010408 0.011257 0.006875 0.005070 -0.005274 -0.000117 -0.006326</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">8.04876342e-01 9.21719262e-01 4.26752548e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.53865144e+02 -3.39374202e+00 3.40976321e+02 8.14544798e+00 5.41831593e+00 2.23266653e+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">-7.2765 -4.2929 -0.0013 0.0010 0.0013 2.1688 7.3614 10.2775 13.9830</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">6.2383 10.0912 13.8086 18.8281 20.9711 23.8847 27.9154 37.1144 49.1585 54.7235 64.3468 77.2126 83.6334 98.3894 115.0315 149.8562 154.9311 162.3224 177.3242 227.3329 248.8262 258.9247 276.7517 320.5958 328.7126 345.1022 354.3065 401.5405 401.6929 402.0852 405.7736 442.8006 460.2492 470.1111 476.1668 489.6274 520.4614 534.8111 548.8716 553.9631 557.0830 616.1009 616.2544 616.7189 627.0543 639.4666 644.1471 701.4687 701.7656 702.4219 718.9022 735.2477 768.4955 774.4543 774.9242 776.0903 809.0664 809.4008 811.1487 851.8684 852.1178 854.3062 854.3304 880.4515 888.5542 898.3431 926.5849 926.6077 930.2024 977.5610 977.7571 979.4516 988.5460 989.4962 989.7904 989.9044 996.9832 997.8567 998.2576 1026.0685 1026.2651 1026.3464 1034.7107 1071.0530 1073.4471 1073.6597 1118.8294 1128.5211 1132.3264 1133.9256 1156.9693 1173.0516 1173.2847 1174.2317 1187.3830 1188.2916 1189.0153 1214.9579 1219.9836 1223.5481 1225.1810 1233.2911 1235.6079 1246.2002 1324.2800 1327.2197 1327.4201 1354.8264 1384.2306 1385.6957 1385.9568 1428.3712 1437.4624 1439.8525 1441.3933 1441.5852 1455.1405 1463.0512 1468.2311 1483.4216 1483.6109 1483.7893 1592.8265 1592.9376 1594.3370 1612.6897 1613.3900 1613.5850 3025.3525 3039.3142 3058.7348 3104.9544 3119.7159 3121.6134 3121.7256 3123.9189 3124.7290 3125.4992 3125.9217 3135.0054 3136.8889 3136.9496 3138.4661 3148.6928 3149.0726 3150.6446 3164.9415 3165.0325 3167.1793 3174.3302</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">6.0305 5.7777 3.8469 4.5780 3.9850 4.1617 5.3689 5.1933 5.2576 5.8313 5.5570 5.5761 6.0604 6.8685 8.0980 7.8530 7.0044 10.5381 6.0493 5.7269 5.8704 6.1870 9.0735 2.2237 2.3009 2.3448 15.9516 2.8106 2.7970 2.8049 10.4996 6.5387 4.5167 8.0839 4.5361 4.9256 9.0943 6.4495 6.2970 6.0098 6.2281 6.2648 6.3353 6.3297 4.7703 4.7644 4.7528 1.6808 1.6990 1.6816 10.0936 7.5606 7.1569 2.1090 2.1301 2.3090 4.0200 3.9854 4.0196 1.2509 1.2520 1.2755 1.3383 1.5349 1.4853 1.4284 1.4473 1.4453 1.4534 1.3908 1.3918 1.3901 9.1042 6.2234 6.2096 6.1580 1.3190 1.3315 1.3261 2.1948 2.2016 2.1971 9.1072 1.4609 1.5111 1.5167 1.0993 1.2567 1.9707 1.5791 3.5457 1.0524 1.0524 1.0520 1.1139 1.1122 1.1134 1.7816 1.9921 2.5105 3.9763 1.4825 1.3758 1.8192 1.2820 1.2740 1.2725 2.2683 8.8306 8.6773 8.5607 4.0602 1.1349 2.1482 2.1918 2.1971 1.1245 1.1568 6.3850 2.3464 2.3294 2.3585 6.0696 6.1050 6.0651 6.0700 6.1148 6.1473 1.0565 1.0572 1.0583 1.1094 1.1061 1.0857 1.0891 1.0858 1.0879 1.0883 1.0882 1.1079 1.0921 1.0921 1.0918 1.0965 1.0964 1.0963 1.1017 1.1017 1.1017 1.0909</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0001 0.0003 0.0004 0.0010 0.0010 0.0014 0.0025 0.0042 0.0075 0.0103 0.0136 0.0196 0.0250 0.0392 0.0631 0.1039 0.0991 0.1636 0.1121 0.1744 0.2141 0.2444 0.4095 0.1347 0.1465 0.1645 1.1798 0.2670 0.2659 0.2672 1.0186 0.7554 0.5637 1.0526 0.6060 0.6957 1.4514 1.0869 1.1177 1.0866 1.1388 1.4011 1.4175 1.4184 1.1051 1.1479 1.1619 0.4873 0.4930 0.4889 3.0735 2.4081 2.4903 0.7453 0.7536 0.8194 1.5504 1.5383 1.5582 0.5348 0.5356 0.5485 0.5755 0.7010 0.6909 0.6792 0.7321 0.7311 0.7409 0.7831 0.7840 0.7857 5.2419 3.5901 3.5842 3.5553 0.7724 0.7812 0.7786 1.3614 1.3662 1.3636 5.7448 0.9874 1.0259 1.0301 0.8108 0.9430 1.4887 1.1963 2.7964 0.8532 0.8536 0.8546 0.9253 0.9253 0.9274 1.5495 1.7469 2.2144 3.5166 1.3286 1.2375 1.6646 1.3246 1.3223 1.3211 2.4532 9.9691 9.8168 9.6885 4.8806 1.3816 2.6240 2.6830 2.6902 1.4029 1.4590 8.1096 3.0421 3.0209 3.0594 9.0730 9.1272 9.0834 9.3013 9.3780 9.4301 5.6974 5.7536 5.8338 6.3016 6.3425 6.2333 6.2533 6.2430 6.2584 6.2640 6.2646 6.4156 6.3314 6.3319 6.3362 6.4047 6.4063 6.4117 6.5019 6.5023 6.5110 6.4764</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.1807 0.0927 0.0321 0.0573 0.0586 0.1772 0.1886 0.4526 0.1652 1.8773 0.2786 0.2836 0.4411 0.3789 1.5889 2.0825 1.4098 12.9413 4.5165 0.4127 1.7924 7.0789 0.4874 0.9293 0.8868 0.8389 0.7669 0.0999 0.0067 0.0069 7.7435 7.1083 3.3733 3.6243 12.1635 2.7226 4.3794 4.0463 26.0096 39.6030 0.5895 0.2394 0.0761 0.1018 34.1309 24.5799 17.7250 53.4007 64.3212 58.0473 1.3345 2.1981 99.6514 20.3129 53.0248 31.9239 7.7567 9.3274 8.3909 0.1621 0.1081 1.8824 8.5649 0.1985 3.1951 0.0207 3.0769 3.9907 1.7575 0.0132 0.0311 0.0599 18.2415 0.7775 1.2016 0.9911 0.1106 0.0359 0.0778 6.1995 12.9663 4.1234 20.9415 8.3687 5.9101 9.2822 2.8439 18.9972 24.0437 15.4356 155.4163 0.0206 0.0057 0.0346 2.7478 2.8963 1.8928 15.5182 0.6983 5.9289 19.4349 72.1107 27.0345 1.6990 0.2610 0.4137 0.2415 21.6530 0.1102 0.4159 0.3084 19.0506 6.2883 7.8742 8.9289 8.8465 4.0231 22.3742 271.7455 10.7167 19.4213 12.0076 0.8284 1.0054 1.1308 0.5823 3.2936 2.6848 13.3670 11.5878 5.1244 4.9685 0.6494 6.1632 5.1206 7.6363 0.7145 2.0113 0.3341 1.8032 10.4261 18.2499 12.9639 40.1880 30.2462 34.9613 16.3350 40.5810 26.0624 7.5348</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">16 16 16 7 7 6 6 6 6 6 6 6 6 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 1 1 1</array>
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                             units="nonsi:hartree">-2267.372529</scalar>
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                  </list>
               </property>
               <property>
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                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.674</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.897</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.523</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.618</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.188</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.566</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.147</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.467</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.956</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.466</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.377</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.338</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.765</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.316</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.303</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.720</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.273</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.685</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.609</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.577</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">42</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.998</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">43</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.998</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.997</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.422</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">31.755961</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">73.120802</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">15.591616</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">35.901022</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.729920</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.595750</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.489860</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0458 2.3428 1.0847</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2940</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.8173 -200.4671 -193.4442</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0142 2.9088 8.7085</array>
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                        y3="1.990401"
                        z3="0.675359"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.974452"
                        y3="1.421832"
                        z3="0.70258"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.747534"
                        y3="0.17122"
                        z3="-1.384058"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.037881"
                        y3="-4.902185"
                        z3="0.920442"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.273818"
                        y3="-5.649382"
                        z3="0.623181"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.627372"
                        y3="0.431415"
                        z3="-1.316496"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.699139"
                        y3="1.549245"
                        z3="0.858748"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.258395"
                        y3="0.865962"
                        z3="0.897195"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.031117"
                        y3="-0.38591"
                        z3="-1.192127"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.056224"
                        y3="-5.916991"
                        z3="1.021738"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.331545"
                        y3="0.768876"
                        z3="-0.137182"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.790554"
                        y3="-0.039986"
                        z3="-0.049828"/>
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                        id="a31"
                        x3="-0.822979"
                        y3="-1.52897"
                        z3="-1.083334"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.922859"
                        y3="-2.008031"
                        z3="-1.133039"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.04505"
                        y3="3.086924"
                        z3="-0.190663"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.975322"
                        y3="2.211148"
                        z3="-1.770156"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.70657"
                        y3="2.66251"
                        z3="-0.173729"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.552899"
                        y3="1.765758"
                        z3="-1.71068"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.448713"
                        y3="-2.837952"
                        z3="0.350842"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.652195"
                        y3="-4.1671"
                        z3="-0.183529"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.057891"
                        y3="3.404397"
                        z3="-1.308602"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.753932"
                        y3="0.607248"
                        z3="-2.412217"/>
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                        id="a41"
                        x3="5.881937"
                        y3="2.592683"
                        z3="1.450923"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.564285"
                        y3="2.123204"
                        z3="1.439049"/>
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                        id="a43"
                        x3="-5.160944"
                        y3="-0.098078"
                        z3="-2.270787"/>
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                        id="a44"
                        x3="-3.069145"
                        y3="-5.104603"
                        z3="1.230349"/>
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                        id="a45"
                        x3="1.037842"
                        y3="-6.430941"
                        z3="0.700823"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.112792"
                        y3="-0.17138"
                        z3="-2.091891"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.240133"
                        y3="1.813895"
                        z3="1.773869"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.842718"
                        y3="1.139515"
                        z3="1.782838"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.439179"
                        y3="-1.084545"
                        z3="-1.931135"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.325687"
                        y3="-6.906025"
                        z3="1.409052"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.363206"
                        y3="0.428104"
                        z3="0.004004"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.787439"
                        y3="-0.469769"
                        z3="0.099429"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.4758999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H22N2S3/c1-4-10-20(11-5-1)17-28-23-16-26-27-25(30-19-22-14-8-3-9-15-22)24(23)29-18-21-12-6-2-7-13-21/h1-16H,17-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,24,25,22,23,26,27,18,19,15,16,20,21,17,10,7,13,12,9,14,8,6,11,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:52SSSN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s2s6;s7;s2;s3s4s6;s10;s3;s13;s9;s9;s5s8;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s22s23;s24s25;s26s27;s7;s7;s10;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
