<?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-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110832</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.5363"
                        y3="-3.2180"
                        z3="-1.2380"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.5361"
                        y3="-1.6928"
                        z3="0.9899"/>
                  <atom elementType="S" id="a3" x3="5.8291" y3="2.6362" z3="0.5732"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.7031"
                        y3="-0.0052"
                        z3="1.7409"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.1645"
                        y3="-2.3809"
                        z3="1.5383"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.3671"
                        y3="-1.3962"
                        z3="2.1412"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.0321"
                        y3="-2.4845"
                        z3="-0.1184"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.6200"
                        y3="3.5737"
                        z3="-0.7492"/>
                  <atom elementType="O" id="a9" x3="7.2420" y3="2.6613" z3="0.9181"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.8185"
                        y3="3.0346"
                        z3="1.5423"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.5464"
                        y3="-1.2239"
                        z3="-0.1102"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.0667"
                        y3="-2.1563"
                        z3="-1.0046"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.6646"
                        y3="-0.6649"
                        z3="0.0473"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.7224"
                        y3="-0.7877"
                        z3="0.7027"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3628"
                        y3="-1.6057"
                        z3="0.4921"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8337"
                        y3="-2.3911"
                        z3="-0.6845"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.5935"
                        y3="-0.8204"
                        z3="0.8405"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8527"
                        y3="-0.7769"
                        z3="-0.2260"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.0422"
                        y3="-0.1425"
                        z3="0.3090"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.9830"
                        y3="0.7912"
                        z3="-0.1553"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5313"
                        y3="2.0202"
                        z3="-0.6923"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.6758"
                        y3="0.1316"
                        z3="0.2445"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.1503"
                        y3="0.5256"
                        z3="0.1749"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.0421"
                        y3="-3.3573"
                        z3="-1.4047"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.1522"
                        y3="2.2794"
                        z3="-0.7492"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.2317"
                        y3="1.3403"
                        z3="-0.2835"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.4557"
                        y3="1.0062"
                        z3="0.0713"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.8605"
                        y3="-1.5986"
                        z3="-0.7307"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.3621"
                        y3="0.5320"
                        z3="-0.0984"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.4721"
                        y3="2.9539"
                        z3="-1.1567"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.4635"
                        y3="0.1843"
                        z3="-0.4334"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.1659"
                        y3="-1.1181"
                        z3="-0.8343"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.2827"
                        y3="1.4711"
                        z3="-0.5643"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.8386"
                        y3="2.6796"
                        z3="-1.0925"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.0723"
                        y3="-2.2671"
                        z3="1.3145"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.3718"
                        y3="1.1954"
                        z3="0.5257"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.8757"
                        y3="-2.8220"
                        z3="-1.8663"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.4357"
                        y3="-4.0887"
                        z3="-0.6940"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.5238"
                        y3="-3.8782"
                        z3="-2.1812"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.7835"
                        y3="3.2201"
                        z3="-1.1531"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.1795"
                        y3="1.6108"
                        z3="-0.3316"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.7748"
                        y3="-0.3938"
                        z3="0.2883"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.1477"
                        y3="3.9050"
                        z3="-1.5738"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.4856"
                        y3="0.5391"
                        z3="-0.5308"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.9624"
                        y3="-1.7453"
                        z3="-1.2270"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.3468"
                        y3="1.2577"
                        z3="-0.5177"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.5558"
                        y3="3.4098"
                        z3="-1.4559"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.5665"
                        y3="-2.7474"
                        z3="0.8450"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.7070"
                        y3="3.5817"
                        z3="-1.1216"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 15 Cl 1 N 4 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">507.81959999999975</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/C20H15ClN4O7S2/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32/h2-10,18,27,30H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,34,33,30,29,25,31,32,26,23,16,21,27,20,28,22,18,15,19,17,1,14,13,12,11,4,8,9,10,5,6,7,3,2/E:(28,29)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.2,23.2,24.2,26.1,28.1,29.1,31.1,32.1/rA:49ClSSO1OO1O1OO1O1NN2N2N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3;s3;s3;;s11;;s13;s13;s12s15;s4s11s15;s11;s2;s19;s20;s14s19;s18;s16;s21;s22s25;s3s23;s1s18;s20;s21;s27;s28s31;s29;s30s33;s15;s23;s24;s24;s24;s25;s26;s29;s30;s31;s32;s33;s34;s5;s8;/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-17660.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=000110832.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000110832</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">35 32 32 16 16 16 16 16 16 16 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="49">3 0 0 0 0 0 0 0 0 0 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 2 2 3 3 3 3 4 5 8 11 11 11 12 13 13 14 15 15 15 16 18 18 19 19 20 20 21 21 22 23 23 24 24 24 25 25 26 27 28 29 29 30 30 31 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">28 5 6 7 19 8 9 10 27 17 48 49 12 17 18 16 14 15 22 16 17 35 24 23 28 20 22 21 29 25 30 26 27 36 37 38 39 26 40 41 31 32 33 42 34 43 32 44 45 34 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.7277 1.6296 1.4505 1.4495 1.7638 1.6344 1.4546 1.4557 1.7459 1.2195 0.9862 0.9861 1.3782 1.4052 1.3855 1.2953 1.2504 1.4624 1.4014 1.491 1.5009 1.0946 1.4897 1.3949 1.3948 1.4044 1.3951 1.4152 1.4044 1.4044 1.4045 1.3917 1.3949 1.0852 1.0929 1.0931 1.0929 1.395 1.0881 1.0875 1.395 1.3949 1.3952 1.0849 1.3952 1.088 1.3948 1.0863 1.0872 1.3917 1.0863 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">5 5 5 6 6 7 8 8 8 9 9 10 2 3 12 12 17 11 14 13 13 13 13 16 16 17 12 12 15 4 4 11 11 11 23 2 2 20 19 19 21 20 20 25 14 14 19 18 18 27 16 16 16 37 37 38 21 21 26 22 22 25 3 3 23 1 1 18 20 20 33 21 21 34 27 27 32 28 28 31 29 29 34 30 30 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 2 2 2 2 2 3 3 3 3 3 3 5 8 11 11 11 12 13 14 15 15 15 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">6 7 19 7 19 19 9 10 27 10 27 27 48 49 17 18 18 16 15 22 16 17 35 17 35 35 15 24 24 11 15 15 23 28 28 20 22 22 21 29 29 25 30 30 19 26 26 27 36 36 37 38 39 38 39 39 26 40 40 25 41 41 23 31 31 18 32 32 33 42 42 34 43 43 32 44 44 31 45 45 34 46 46 33 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">107.5439 108.3422 105.3889 121.5011 106.6845 106.303 107.831 107.0271 105.9954 120.7801 106.9783 107.3617 115.5131 115.3834 113.4088 119.4847 127.103 107.0722 111.8222 109.8594 108.7086 108.064 115.5182 101.5267 111.0037 111.0608 113.5885 123.8972 122.5128 129.0869 126.4996 104.4036 118.5795 121.426 119.9944 121.627 117.6969 120.676 119.2732 121.447 119.2798 119.2798 119.2742 121.446 121.487 118.4668 120.0462 120.0014 121.0747 118.8606 109.5676 109.349 110.3766 109.1271 109.1645 109.2355 120.6763 120.4866 118.8362 120.0484 122.7891 117.1438 120.0303 119.9716 119.9981 121.523 118.4693 120.0078 120.6774 123.0588 116.2589 120.6736 120.5423 118.7841 119.9999 121.3163 118.6821 119.9984 120.9121 119.0894 120.0465 119.9879 119.9654 120.0485 119.9451 120.0064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <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">6 7 19 5 5 6 6 7 7 9 10 27 8 8 9 9 10 10 17 18 12 12 18 18 12 12 17 17 11 11 15 14 14 14 13 13 13 13 17 17 35 35 13 13 16 16 35 35 12 12 12 15 15 15 11 11 28 28 11 11 23 23 2 2 22 22 2 2 20 20 19 19 29 29 19 19 21 21 20 20 30 30 20 20 25 25 14 14 19 19 18 18 36 36 21 21 40 40 3 3 23 23 1 1 18 18 20 20 42 42 21 21 43 43 27 27 44 44 29 29 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">5 5 5 19 19 19 19 19 19 8 8 8 27 27 27 27 27 27 12 12 17 17 17 17 18 18 18 18 16 16 14 15 15 15 22 22 16 16 16 16 16 16 17 17 17 17 17 17 24 24 24 24 24 24 23 23 23 23 28 28 28 28 20 20 20 20 22 22 22 22 21 21 21 21 29 29 29 29 25 25 25 25 30 30 30 30 26 26 26 26 27 27 27 27 26 26 26 26 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 32 32 32 32 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">48 48 48 20 22 20 22 20 22 49 49 49 23 31 23 31 23 31 16 16 4 15 4 15 23 28 23 28 15 24 22 16 17 35 19 26 12 24 12 24 12 24 4 11 4 11 4 11 37 38 39 37 38 39 27 36 27 36 1 32 1 32 21 29 21 29 14 26 14 26 25 30 25 30 33 42 33 42 26 40 26 40 34 43 34 43 25 41 25 41 3 31 3 31 22 41 22 41 32 44 32 44 31 45 31 45 34 46 34 46 33 47 33 47 28 45 28 45 30 47 30 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">171.7121 38.7004 -74.7523 -174.1307 5.8742 -59.9961 120.0087 70.9989 -108.9963 175.5812 -53.0641 61.2942 -90.0058 89.9995 155.1228 -24.8718 24.1225 -155.8722 -0.1448 -179.5138 -178.819 0.0811 0.4923 179.3924 149.2618 -30.7285 -30.0121 149.9975 0.1479 -179.4105 179.9496 125.4388 -125.1491 -0.0814 150.0061 -30.0056 113.6798 -66.7548 -0.0972 179.4681 -118.2066 61.3587 64.6859 -114.2521 178.9438 0.0058 -62.9879 118.0741 -116.2632 124.1736 3.9808 64.2166 -55.3465 -175.5393 179.9977 -2.9279 -0.0119 177.0626 -0.0381 -179.9964 179.9717 0.0134 179.9937 -0.0077 -0.0113 179.9873 0.0006 -179.9875 -179.9946 0.0173 -0.0014 179.9957 180.0 -0.0029 -179.9983 -0.8383 0.0003 179.1603 0.0082 -179.6595 -179.9889 0.3434 -0.0012 -179.9766 179.9958 0.0204 -179.9989 -1.6135 -0.0104 178.375 -179.9859 0.0088 2.8751 -177.1302 -0.0023 -178.477 179.6708 1.1961 179.9875 -0.4976 -0.0072 179.5077 -179.9714 0.1387 -0.0119 -179.9018 0.0063 179.8129 -179.2086 0.5979 0.0079 -179.9428 179.9837 0.033 0.0088 179.9007 -179.5188 0.3731 -0.0104 179.9403 -179.817 0.1337</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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 30381 NPrTT= 154491 LenC2= 21491 LenP2D= 63150.</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= 394 RedAO= T EigKep= 2.79D-04 NBF= 394</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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 28 out of a maximum of 270</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="141">0.00140 0.00263 0.00816 0.00900 0.00947 0.01066 0.01195 0.01587 0.01721 0.01758 0.01771 0.01873 0.01893 0.01979 0.01999 0.02054 0.02062 0.02076 0.02091 0.02093 0.02102 0.02126 0.02138 0.02157 0.02158 0.02160 0.02164 0.02165 0.02169 0.02171 0.02180 0.02190 0.02217 0.02245 0.02930 0.03629 0.05146 0.06159 0.06917 0.07274 0.07377 0.07749 0.09187 0.10205 0.10663 0.11101 0.11859 0.14454 0.14756 0.15603 0.15819 0.15854 0.15990 0.15993 0.15997 0.16000 0.16001 0.16004 0.16010 0.16056 0.16152 0.16374 0.17049 0.17611 0.18560 0.19839 0.21923 0.22007 0.22310 0.22411 0.22674 0.22689 0.22890 0.23544 0.24290 0.24424 0.24501 0.24645 0.24905 0.24956 0.25025 0.25084 0.25241 0.26068 0.26818 0.27457 0.28767 0.30536 0.30766 0.31654 0.32358 0.33511 0.33594 0.34395 0.34471 0.34481 0.34596 0.35032 0.35046 0.35101 0.35139 0.35240 0.35250 0.35263 0.35362 0.35522 0.35653 0.38129 0.38519 0.41055 0.41658 0.42365 0.42530 0.42882 0.43370 0.43944 0.44289 0.45060 0.45521 0.45632 0.45909 0.46114 0.46336 0.46465 0.46539 0.46601 0.46768 0.47056 0.47948 0.48453 0.50328 0.51201 0.53595 0.58687 0.65453 0.78015 0.84046 0.90384 0.94314 0.94816 0.95500</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.84577324D-07.</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">0.00089900 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="260">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 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 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">0.000236 0.000021 0.004414 0.000899</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">-2.272745e-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 2 2 3 3 3 3 4 5 8 11 11 11 12 13 13 14 15 15 15 16 18 18 19 19 20 20 21 21 22 23 23 24 24 24 25 25 26 27 28 29 29 30 30 31 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">28 5 6 7 19 8 9 10 27 17 48 49 12 17 18 16 14 15 22 16 17 35 24 23 28 20 22 21 29 25 30 26 27 36 37 38 39 26 40 41 31 32 33 42 34 43 32 44 45 34 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8053 1.8173 1.6092 1.6211 1.9345 1.8582 1.6175 1.6154 1.8713 1.2498 1.0305 1.0017 1.4417 1.4137 1.4201 1.3194 1.2949 1.4808 1.4355 1.5372 1.5517 1.1095 1.494 1.417 1.421 1.4296 1.4068 1.4606 1.4387 1.4336 1.4301 1.4328 1.3981 1.0941 1.1052 1.1062 1.101 1.3879 1.0956 1.0936 1.4036 1.4101 1.3957 1.0933 1.396 1.0958 1.4098 1.0937 1.0932 1.4298 1.0948 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">5 5 5 6 6 7 8 8 8 9 9 10 2 3 12 12 17 11 14 13 13 13 13 16 16 17 12 12 15 4 4 11 11 11 23 2 2 20 19 19 21 20 20 25 14 14 19 18 18 27 16 16 16 37 37 38 21 21 26 22 22 25 3 3 23 1 1 18 20 20 33 21 21 34 27 27 32 28 28 31 29 29 34 30 30 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 2 2 2 2 2 3 3 3 3 3 3 5 8 11 11 11 12 13 14 15 15 15 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">6 7 19 7 19 19 9 10 27 10 27 27 48 49 17 18 18 16 15 22 16 17 35 17 35 35 15 24 24 11 15 15 23 28 28 20 22 22 21 29 29 25 30 30 19 26 26 27 36 36 37 38 39 38 39 39 26 40 40 25 41 41 23 31 31 18 32 32 33 42 42 34 43 43 32 44 44 31 45 45 34 46 46 33 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">105.8674 109.4043 100.2686 119.9732 112.6598 106.8606 108.3343 108.9345 94.9516 121.0804 110.0579 110.2926 100.3169 107.6947 113.5256 120.0505 126.36 107.5305 112.4436 115.8171 110.6968 110.3689 112.0931 102.1925 110.5457 110.523 112.4653 123.2804 124.2527 127.1391 128.6463 104.2091 118.7769 122.5302 118.6888 122.1999 114.546 122.8533 116.3641 124.8632 118.772 119.9914 119.1054 120.9021 118.1486 122.0568 119.7045 118.2555 120.5391 121.2007 111.4159 111.0849 110.1779 105.7128 109.4431 108.8831 121.6275 118.4227 119.9484 119.4496 118.1207 122.4253 117.9169 117.9245 124.1576 120.7927 117.6967 121.4611 120.1789 119.5509 120.2611 120.8421 118.6306 120.527 117.3402 121.146 121.4955 120.0685 119.5205 120.402 121.0875 119.4063 119.5059 120.0132 120.2614 119.7254</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">6 7 19 5 5 6 6 7 7 9 10 27 8 8 9 9 10 10 17 18 12 12 18 18 12 12 17 17 11 11 15 14 14 14 13 13 13 13 17 17 35 35 13 13 16 16 35 35 12 12 12 15 15 15 11 11 28 28 11 11 23 23 2 2 22 22 2 2 20 20 19 19 29 29 19 19 21 21 20 20 30 30 20 20 25 25 14 14 19 19 18 18 36 36 21 21 40 40 3 3 23 23 1 1 18 18 20 20 42 42 21 21 43 43 27 27 44 44 29 29 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">5 5 5 19 19 19 19 19 19 8 8 8 27 27 27 27 27 27 12 12 17 17 17 17 18 18 18 18 16 16 14 15 15 15 22 22 16 16 16 16 16 16 17 17 17 17 17 17 24 24 24 24 24 24 23 23 23 23 28 28 28 28 20 20 20 20 22 22 22 22 21 21 21 21 29 29 29 29 25 25 25 25 30 30 30 30 26 26 26 26 27 27 27 27 26 26 26 26 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 32 32 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">48 48 48 20 22 20 22 20 22 49 49 49 23 31 23 31 23 31 16 16 4 15 4 15 23 28 23 28 15 24 22 16 17 35 19 26 12 24 12 24 12 24 4 11 4 11 4 11 37 38 39 37 38 39 27 36 27 36 1 32 1 32 21 29 21 29 14 26 14 26 25 30 25 30 33 42 33 42 26 40 26 40 34 43 34 43 25 41 25 41 3 31 3 31 22 41 22 41 32 44 32 44 31 45 31 45 34 46 34 46 33 47 33 47 28 45 28 45 30 47 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-168.5634 60.8357 -51.2708 -133.4315 53.6453 -21.2996 165.7772 112.5073 -60.4159 -63.7836 69.7389 -176.8236 -93.6675 85.9746 154.755 -25.6029 18.6223 -161.7356 -0.901 -178.1748 -178.4584 2.3423 -1.3888 179.4119 129.4303 -51.3214 -47.4655 131.7829 -1.0553 179.3858 179.8798 107.5902 -140.0081 -16.3449 155.9328 -27.531 119.9083 -60.5379 2.373 -178.0732 -115.2738 64.28 60.3898 -120.4275 178.1595 -2.6577 -64.1774 115.0053 -124.8113 117.608 -3.138 55.6819 -61.8988 177.3552 -179.9291 0.8517 0.7933 -178.4259 -3.7026 178.9149 175.5463 -1.8361 -173.4796 6.8486 -1.1458 179.1823 -9.9108 173.4688 177.2179 0.5975 1.0368 -179.3362 -179.2704 0.3566 179.451 0.5427 -0.2135 -179.1219 -0.411 -179.9757 179.9687 0.4041 -0.3218 179.8721 179.3018 -0.5043 -176.3812 2.8825 0.1026 179.3663 -179.6593 0.7228 -0.4456 179.9366 -0.1809 -179.4116 179.3773 0.1466 179.1955 0.7288 -1.1867 -179.6533 -176.083 2.8243 1.3775 -179.7152 0.0282 -179.7746 178.9287 -0.8741 0.1365 -179.8284 179.9389 -0.026 0.118 -178.7795 178.579 -0.3185 0.0145 179.9795 179.8171</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="Cl"
                                 id="a1"
                                 x3="4.5363"
                                 y3="-3.2180"
                                 z3="-1.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.5361"
                                 y3="-1.6928"
                                 z3="0.9899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="5.8291" y3="2.6362" z3="0.5732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.7031"
                                 y3="-0.0052"
                                 z3="1.7409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.1645"
                                 y3="-2.3809"
                                 z3="1.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.3671"
                                 y3="-1.3962"
                                 z3="2.1412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.0321"
                                 y3="-2.4845"
                                 z3="-0.1184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.6200"
                                 y3="3.5737"
                                 z3="-0.7492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="7.2420" y3="2.6613" z3="0.9181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.8185"
                                 y3="3.0346"
                                 z3="1.5423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.5464"
                                 y3="-1.2239"
                                 z3="-0.1102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.0667"
                                 y3="-2.1563"
                                 z3="-1.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-0.6646"
                                 y3="-0.6649"
                                 z3="0.0473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.7224"
                                 y3="-0.7877"
                                 z3="0.7027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3628"
                                 y3="-1.6057"
                                 z3="0.4921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8337"
                                 y3="-2.3911"
                                 z3="-0.6845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.5935"
                                 y3="-0.8204"
                                 z3="0.8405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8527"
                                 y3="-0.7769"
                                 z3="-0.2260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0422"
                                 y3="-0.1425"
                                 z3="0.3090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.9830"
                                 y3="0.7912"
                                 z3="-0.1553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.5313"
                                 y3="2.0202"
                                 z3="-0.6923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.6758"
                                 y3="0.1316"
                                 z3="0.2445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.1503"
                                 y3="0.5256"
                                 z3="0.1749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.0421"
                                 y3="-3.3573"
                                 z3="-1.4047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.1522"
                                 y3="2.2794"
                                 z3="-0.7492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.2317"
                                 y3="1.3403"
                                 z3="-0.2835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.4557"
                                 y3="1.0062"
                                 z3="0.0713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.8605"
                                 y3="-1.5986"
                                 z3="-0.7307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.3621"
                                 y3="0.5320"
                                 z3="-0.0984">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.4721"
                                 y3="2.9539"
                                 z3="-1.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.4635"
                                 y3="0.1843"
                                 z3="-0.4334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.1659"
                                 y3="-1.1181"
                                 z3="-0.8343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.2827"
                                 y3="1.4711"
                                 z3="-0.5643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.8386"
                                 y3="2.6796"
                                 z3="-1.0925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.0723"
                                 y3="-2.2671"
                                 z3="1.3145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.3718"
                                 y3="1.1954"
                                 z3="0.5257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.8757"
                                 y3="-2.8220"
                                 z3="-1.8663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.4357"
                                 y3="-4.0887"
                                 z3="-0.6940">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.5238"
                                 y3="-3.8782"
                                 z3="-2.1812">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.7835"
                                 y3="3.2201"
                                 z3="-1.1531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.1795"
                                 y3="1.6108"
                                 z3="-0.3316">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.7748"
                                 y3="-0.3938"
                                 z3="0.2883">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.1477"
                                 y3="3.9050"
                                 z3="-1.5738">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.4856"
                                 y3="0.5391"
                                 z3="-0.5308">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.9624"
                                 y3="-1.7453"
                                 z3="-1.2270">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.3468"
                                 y3="1.2577"
                                 z3="-0.5177">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.5558"
                                 y3="3.4098"
                                 z3="-1.4559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.5665"
                                 y3="-2.7474"
                                 z3="0.8450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.7070"
                                 y3="3.5817"
                                 z3="-1.1216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a34 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 Cl 1 N 4 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">507.81959999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15ClN4O7S2/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32/h2-10,18,27,30H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,34,33,30,29,25,31,32,26,23,16,21,27,20,28,22,18,15,19,17,1,14,13,12,11,4,8,9,10,5,6,7,3,2/E:(28,29)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.2,23.2,24.2,26.1,28.1,29.1,31.1,32.1/rA:49ClSSO1OO1O1OO1O1NN2N2N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3;s3;s3;;s11;;s13;s13;s12s15;s4s11s15;s11;s2;s19;s20;s14s19;s18;s16;s21;s22s25;s3s23;s1s18;s20;s21;s27;s28s31;s29;s30s33;s15;s23;s24;s24;s24;s25;s26;s29;s30;s31;s32;s33;s34;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27361.6695 -5535.0040 -1411.0951 -3045.2294 -24.5294 -840.3318 -223.0855 199.9327 -51.2404 -6158.0549 -5195.6267 -1180.1408 -336.6291 50.0548 -242.0481</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.624128"
                                 y3="-3.611328"
                                 z3="0.04467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.388204"
                                 y3="-2.060142"
                                 z3="0.252531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="6.261237"
                                 y3="2.610742"
                                 z3="-0.021834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.874828"
                                 y3="0.187561"
                                 z3="1.813113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.453703"
                                 y3="-2.358023"
                                 z3="1.782469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.901118"
                                 y3="-2.509613"
                                 z3="0.566496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.592821"
                                 y3="-2.712881"
                                 z3="-1.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.349993"
                                 y3="2.780713"
                                 z3="-1.870098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.755936"
                                 y3="2.768341"
                                 z3="0.575973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.042623"
                                 y3="3.516328"
                                 z3="0.529919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.641166"
                                 y3="-1.189498"
                                 z3="0.021327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.085961"
                                 y3="-2.107462"
                                 z3="-0.941746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-0.648681"
                                 y3="-0.332766"
                                 z3="0.077882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.839359"
                                 y3="-0.614369"
                                 z3="0.501757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.352807"
                                 y3="-1.340925"
                                 z3="0.494322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.791352"
                                 y3="-2.198181"
                                 z3="-0.703866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.679088"
                                 y3="-0.647473"
                                 z3="0.904039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.023222"
                                 y3="-0.865448"
                                 z3="-0.019736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.19728"
                                 y3="-0.141184"
                                 z3="0.099916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.305577"
                                 y3="0.713956"
                                 z3="-0.189976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.994958"
                                 y3="2.122119"
                                 z3="-0.42212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.868472"
                                 y3="0.319009"
                                 z3="0.140764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.404559"
                                 y3="0.499172"
                                 z3="-0.00684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.132585"
                                 y3="-3.051176"
                                 z3="-1.510499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.635024"
                                 y3="2.573225"
                                 z3="-0.374774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.588557"
                                 y3="1.702926"
                                 z3="-0.103048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.767918"
                                 y3="0.805818"
                                 z3="-0.04912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.039917"
                                 y3="-1.857536"
                                 z3="-0.05759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.677683"
                                 y3="0.286921"
                                 z3="-0.259385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.061432"
                                 y3="3.032597"
                                 z3="-0.702905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.789797"
                                 y3="-0.153948"
                                 z3="-0.11847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.405155"
                                 y3="-1.51022"
                                 z3="-0.120773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.68646"
                                 y3="1.20992"
                                 z3="-0.539582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.383761"
                                 y3="2.589289"
                                 z3="-0.762984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.020221"
                                 y3="-1.984325"
                                 z3="1.317665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.647775"
                                 y3="1.287387"
                                 z3="0.048008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.974614"
                                 y3="-2.461782"
                                 z3="-1.916667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.592705"
                                 y3="-3.840097"
                                 z3="-0.886278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.415322"
                                 y3="-3.526491"
                                 z3="-2.33886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.431323"
                                 y3="3.634972"
                                 z3="-0.552337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.547642"
                                 y3="2.034591"
                                 z3="-0.054476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.926202"
                                 y3="-0.761434"
                                 z3="-0.073527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.819792"
                                 y3="4.087674"
                                 z3="-0.873726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.842508"
                                 y3="0.141438"
                                 z3="-0.143591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.160801"
                                 y3="-2.299498"
                                 z3="-0.153258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.726744"
                                 y3="0.87183"
                                 z3="-0.585714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.192611"
                                 y3="3.294126"
                                 z3="-0.981457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.575267"
                                 y3="-1.867059"
                                 z3="1.560722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.663703"
                                 y3="3.709505"
                                 z3="-2.075707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a34 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 Cl 1 N 4 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">507.81959999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15ClN4O7S2/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32/h2-10,18,27,30H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,34,33,30,29,25,31,32,26,23,16,21,27,20,28,22,18,15,19,17,1,14,13,12,11,4,8,9,10,5,6,7,3,2/E:(28,29)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.2,23.2,24.2,26.1,28.1,29.1,31.1,32.1/rA:49ClSSO1OO1O1OO1O1NN2N2N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3;s3;s3;;s11;;s13;s13;s12s15;s4s11s15;s11;s2;s19;s20;s14s19;s18;s16;s21;s22s25;s3s23;s1s18;s20;s21;s27;s28s31;s29;s30s33;s15;s23;s24;s24;s24;s25;s26;s29;s30;s31;s32;s33;s34;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 9.147213 0.000000 6.434183 11.631983 0.000000 5.011746 6.834702 5.336612 0.000000 8.357157 1.817343 11.060027 5.905436 0.000000 10.595607 1.609195 13.209355 8.324310 2.737044 0.000000 8.331691 1.621069 11.242797 6.798683 2.808583 2.797119 0.000000 6.892252 11.968638 1.858184 6.349613 11.655913 13.565185 11.392803 0.000000 7.126757 13.072834 1.617508 6.540517 12.385121 14.641448 12.701266 2.821363 0.000000 7.156402 10.959675 1.615406 4.770976 10.405020 12.493149 10.757091 2.830269 2.814901 0.000000 3.130167 7.086855 5.248677 2.386224 6.450930 8.660862 6.498205 5.752866 6.490993 5.307586 0.000000 3.110775 6.583567 6.367152 3.591791 6.178350 8.138179 5.711261 6.552714 7.630566 6.521861 1.441673 0.000000 6.209073 4.122907 7.511402 3.106423 3.856867 5.706619 3.936371 7.903785 8.972321 6.885551 3.400042 3.415766 0.000000 7.139142 2.940915 8.734709 4.019693 2.699381 4.482636 3.119944 9.177024 10.174375 8.026527 4.542762 4.440852 1.294868 0.000000 4.858097 4.801345 7.126826 2.528246 4.145277 6.362595 4.436624 7.651446 8.467529 6.751930 2.341632 2.377750 1.480805 2.309443 0.000000 4.153007 5.268923 7.315091 3.633300 4.922184 6.819088 4.424213 7.553011 8.649263 7.228496 2.228263 1.319405 2.482861 3.298883 1.537161 0.000000 4.265702 6.263555 5.698184 1.249805 5.481164 7.812876 5.973675 6.423834 6.978788 5.365685 1.413706 2.388313 2.489997 3.541524 1.551698 2.403774 0.000000 2.811600 8.500206 4.134322 3.013927 7.834547 10.076679 7.897993 4.704486 5.243323 4.532247 1.420131 2.479049 4.703186 5.891082 3.736613 3.562190 2.528999 0.000000 9.479567 1.934462 10.815198 6.317722 2.880671 2.954694 2.861660 11.120405 12.311431 9.946764 6.918778 6.665616 3.553835 2.438273 4.722100 5.455617 5.952701 8.253213 0.000000 10.833383 2.955166 11.722511 7.473130 4.093536 3.364270 3.915750 11.956028 13.244255 10.745082 8.174259 7.947352 4.780591 3.775925 6.058722 6.776221 7.199715 9.463085 1.429554 0.000000 11.207905 4.279557 11.273904 7.478820 5.225644 4.821973 5.067278 11.455929 12.806213 10.178568 8.335097 8.264308 5.016631 4.277818 6.436702 7.226739 7.346579 9.508682 2.455881 1.460581 0.000000 8.461433 2.825320 9.414355 5.031195 3.194400 4.168848 3.319440 9.751084 10.911768 8.541647 5.713665 5.621922 2.314355 1.435474 3.641019 4.521500 4.711367 6.994580 1.406832 2.490954 2.844290 0.000000 4.116683 9.161334 2.811797 3.131912 8.550876 10.751209 8.675368 3.530137 4.089073 3.130250 2.441712 3.611716 5.121966 6.362795 4.478149 4.562546 3.093976 1.416959 8.626303 9.714238 9.547635 7.276760 0.000000 5.035736 4.711764 8.669164 5.056236 4.727993 6.154931 3.513994 8.727202 10.022419 8.606869 3.675055 2.477099 3.190465 3.591696 2.679528 1.493960 3.858749 4.926511 5.251975 6.532982 7.182634 4.644341 5.954128 0.000000 10.326579 4.735914 9.902624 6.390361 5.385516 5.644149 5.323135 10.098495 11.432233 8.775505 7.328407 7.413499 4.191411 3.762111 5.654971 6.516704 6.344135 8.402336 2.812380 2.506348 1.433582 2.436159 8.310955 6.722414 0.000000 8.960242 4.186388 8.896605 5.088203 4.560149 5.400632 4.616563 9.175062 10.421358 7.869180 5.977590 6.088809 2.817782 2.509371 4.274751 5.196480 4.975077 7.093596 2.455591 2.892718 2.463391 1.432837 7.096616 5.533011 1.387930 0.000000 4.563796 10.557061 1.871326 4.359623 9.919824 12.146501 10.045352 2.748632 2.862595 2.864996 3.709829 4.779204 6.518071 7.758290 5.850408 5.849694 4.442871 2.416187 10.011204 11.074772 10.849483 8.652183 1.398058 7.199164 9.573145 8.404665 0.000000 1.805304 9.435396 4.632323 4.207106 8.705049 10.978203 8.726063 5.149256 5.401564 5.405885 2.491287 3.093550 5.890962 7.013043 4.747684 4.310919 3.699210 1.421036 9.396622 10.661114 10.801355 8.204835 2.441379 5.503680 9.746121 8.418585 2.761071 0.000000 11.959085 3.318505 13.148088 8.800600 4.643161 3.017570 4.366221 13.361652 14.669172 12.182678 9.439256 9.110442 6.070142 4.980064 7.255738 7.884147 8.488950 10.765442 2.542591 1.438698 2.495195 3.830305 11.087151 7.452952 3.807660 4.330180 12.458188 11.913924 0.000000 12.604832 5.445047 12.348684 8.798227 6.483527 5.687984 6.260423 12.468731 13.878941 11.182750 9.699784 9.636248 6.421306 5.707668 7.855158 8.621002 8.720139 10.833361 3.767289 2.492089 1.430096 4.274380 10.790724 8.533214 2.491214 3.766791 12.054854 12.147831 2.848721 0.000000 4.082917 11.345436 2.816421 5.291934 10.648981 12.925853 10.729595 3.445847 3.155225 4.116303 4.278206 5.159465 7.443218 8.663660 6.574137 6.364191 5.235307 2.858307 10.989255 12.126683 12.006379 9.673317 2.475558 7.632237 10.778685 9.560426 1.403637 2.442949 13.475431 13.253291 0.000000 2.759363 10.813804 4.124662 5.210205 10.076615 12.365900 10.108372 4.634143 4.540500 5.248436 3.780300 4.436905 7.154192 8.316375 6.085879 5.685778 4.912258 2.469726 10.692736 11.920276 11.968595 9.455931 2.837785 6.859149 10.841782 9.550470 2.403172 1.410140 13.206422 13.281259 1.409762 0.000000 13.233910 4.711607 14.027424 9.899426 6.003198 4.271508 5.688441 14.186602 15.560872 12.980482 10.617518 10.327971 7.231285 6.212972 8.497387 9.138678 9.656472 11.903531 3.795895 2.456992 2.844308 4.946676 12.123602 8.727008 4.277838 5.140256 13.469378 13.099706 1.395733 2.447354 14.546460 14.357861 0.000000 13.538440 5.623330 13.665128 9.905859 6.811797 5.473988 6.522305 13.779634 15.199844 12.527810 10.742138 10.571994 7.389638 6.527127 8.768231 9.473955 9.766822 11.941812 4.284126 2.857282 2.457807 5.134078 11.996034 9.217005 3.768818 4.920887 13.291239 13.214371 2.460296 1.395953 14.450968 14.399743 1.429753 0.000000 5.083073 4.496613 7.897191 2.924683 3.484894 5.951901 4.320467 8.570125 9.143662 7.517322 3.065163 3.091295 2.158627 2.419038 1.109508 2.188829 2.201344 4.403403 4.725241 6.122801 6.681148 3.847464 5.244117 3.024782 6.058252 4.712812 6.569289 5.245227 7.208844 8.108541 7.196466 6.601465 8.510217 8.914525 0.000000 4.995066 8.707740 2.930244 2.732866 8.168743 10.289189 8.338283 3.634712 4.398744 2.673204 2.673749 3.865731 4.591876 5.825050 4.238400 4.568769 2.890017 2.186377 7.974234 8.974853 8.695668 6.588463 1.094081 5.961812 7.407516 6.251986 2.176315 3.440894 10.378367 9.893348 3.460847 3.931696 11.349721 11.137659 5.076449 0.000000 6.042699 4.064398 9.037612 5.389768 4.454239 5.517140 2.785336 9.007541 10.478069 8.827838 4.295159 3.231584 2.935501 3.163778 2.971739 2.158473 4.276708 5.578978 4.453915 5.641278 6.277658 3.943668 6.430412 1.105157 5.899705 4.820666 7.721832 6.324229 6.544230 7.585324 8.297330 7.654521 7.773458 8.241448 3.405838 6.267591 0.000000 5.304182 4.344069 9.451831 5.440354 4.183785 5.662154 3.206911 9.643862 10.747531 9.374408 4.278708 3.190666 3.637871 3.726406 3.007641 2.155174 4.308030 5.559335 5.258089 6.590554 7.425853 4.850989 6.676475 1.106236 7.116744 5.943229 7.921041 6.028574 7.379175 8.784903 8.287253 7.415144 8.714599 9.352574 2.937514 6.719051 1.762756 0.000000 4.837609 5.651491 8.786863 5.758752 5.772350 7.026561 4.303414 8.672997 10.099790 8.901860 3.998300 2.599347 4.143987 4.651145 3.578761 2.139863 4.516884 5.047418 6.219650 7.438265 8.053063 5.632026 6.128482 1.101049 7.580863 6.431870 7.256865 5.420008 8.317275 9.361962 7.545734 6.698011 9.555620 10.035529 3.992261 6.270512 1.801049 1.795679 0.000000 10.851524 5.830759 9.760953 6.755386 6.431781 6.716219 6.365676 9.906583 11.277361 8.543601 7.776871 7.972930 4.887046 4.658580 6.338350 7.202751 6.824710 8.723971 3.907874 3.489480 2.179595 3.434064 8.457650 7.516936 1.095595 2.155207 9.637602 10.108132 4.672700 2.702406 10.909420 11.109255 4.897676 4.093848 6.834400 7.482326 6.713213 8.002869 8.323154 0.000000 8.365224 4.992983 7.830173 4.314245 5.128596 6.323618 5.255046 8.137925 9.353738 6.780019 5.286455 5.580943 2.535751 2.722404 3.912416 4.879443 4.303952 6.280601 3.431970 3.985538 3.467969 2.173921 6.147234 5.476077 2.179422 1.093556 7.418041 7.651445 5.423436 4.668059 8.620133 8.707299 6.212930 5.905078 4.513034 5.249874 4.900356 6.009639 6.324340 2.521376 0.000000 11.897311 2.869563 13.611862 9.050864 4.248773 2.125219 3.972175 13.857555 15.114441 12.724629 9.577409 9.153398 6.293961 5.121382 7.324086 7.875418 8.661388 10.950050 2.803891 2.194712 3.487993 4.204575 11.400865 7.311706 4.694950 4.988898 12.790526 12.016227 1.093321 3.941904 13.729519 13.352453 2.163663 3.451384 7.150066 10.771325 6.458309 7.088859 8.165492 5.636650 6.061933 0.000000 13.007442 6.411984 12.200750 9.035329 7.362117 6.753151 7.157019 12.280251 13.716510 10.967621 10.011867 10.044166 6.869224 6.312291 8.333200 9.124037 9.045179 11.052042 4.632900 3.480504 2.178923 4.893088 10.870427 9.149481 2.704758 4.089236 12.071685 12.407453 3.944505 1.095791 13.325295 13.466725 3.446385 2.168737 8.677925 9.915948 8.213334 9.495902 9.949813 2.452145 4.810154 5.037689 0.000000 4.947389 12.433590 2.934741 6.280448 11.728656 14.014976 11.817256 3.489154 2.725048 4.436536 5.371457 6.231567 8.507303 9.732742 7.661590 7.450270 6.301401 3.951722 12.045566 13.160625 12.992352 10.716225 3.459214 8.698466 11.734597 10.547369 2.180424 3.443517 14.521381 14.212360 1.093656 2.189630 15.570720 15.434211 8.275062 4.352665 9.362809 9.357190 8.569480 11.809788 9.579503 14.796448 14.239533 0.000000 2.862653 11.558611 4.993691 6.163895 10.789725 13.083422 10.794835 5.423421 5.154508 6.227138 4.657219 5.139319 8.056642 9.179956 6.905579 6.394007 5.822048 3.452352 11.564101 12.825477 12.937754 10.369637 3.930759 7.456581 11.846618 10.539066 3.404991 2.168555 14.078511 14.267474 2.177669 1.093169 15.261273 15.356311 7.336896 5.024700 8.325919 7.938994 7.196100 12.147852 9.727851 14.170945 14.484849 2.534361 0.000000 14.097584 5.303022 15.099051 10.891094 6.621571 4.554767 6.275273 15.251277 16.632047 14.065329 11.569224 11.221298 8.194297 7.129337 9.407497 10.001653 10.621157 12.880221 4.691729 3.447596 3.939062 5.928974 13.149338 9.492354 5.372602 6.212972 14.504741 14.044548 2.155750 3.433152 15.557428 15.325296 1.094816 2.187394 9.358633 12.397702 8.542829 9.405061 10.295442 5.973069 7.292032 2.484318 4.344534 16.591234 16.206740 0.000000 14.594761 6.683145 14.501780 10.900170 7.876759 6.428879 7.565881 14.578773 16.033034 13.323103 11.767718 11.611537 8.437264 7.605266 9.832893 10.533475 10.795450 12.940384 5.378977 3.952048 3.451296 6.201384 12.940261 10.271649 4.653962 5.891430 14.211169 14.230003 3.443789 2.165159 15.398264 15.392118 2.189830 1.094881 9.996798 12.053280 9.279256 10.424240 11.066160 4.792723 6.826517 4.344616 2.504316 16.363572 16.361596 2.511858 0.000000 7.561229 2.243966 10.031899 4.908005 1.030469 3.530247 2.882498 10.631678 11.366196 9.384864 5.480876 5.295960 2.874822 1.797832 3.160323 4.070887 4.474166 6.858654 2.782719 4.145018 5.069527 2.623193 7.534871 4.098930 4.958362 3.938667 8.907559 7.785246 4.978175 6.425261 9.667413 9.143454 6.324822 6.955591 2.569258 7.138984 3.874018 3.716347 5.186915 5.955686 4.346004 4.777427 7.205021 10.745640 9.895240 7.067486 8.040837 0.000000 7.889896 12.682830 2.363822 7.103544 12.412184 14.266513 12.149082 1.001671 3.018305 3.074817 6.676720 7.488571 8.628376 9.881360 8.481704 8.441991 7.260064 5.668276 11.726982 12.481705 11.881857 10.357151 4.437361 9.602906 10.499909 9.670681 3.652517 6.140149 13.892649 12.816858 4.332775 5.579798 14.647006 14.153069 9.413263 4.412782 9.821098 10.538818 9.564055 10.209592 8.620725 14.445883 12.546928 4.225370 6.328589 15.720634 14.902349 11.387724 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1875749 0.0411859 0.0351433</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= 355 357 357 358 358 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 30381 NPrTT= 154491 LenC2= 20818 LenP2D= 60949.</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= 394 RedAO= T EigKep= 3.12D-04 NBF= 394</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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= 352 352 352 352 352 MxSgAt= 49 MxSgA2= 49.</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">-2768.95782131208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2767.90711230799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.050709004090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2767.40471276448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.502399543509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2767.57192598415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167213219667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2769.78165970643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.209733722278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.02038290644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238723200016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.13075715624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110374249795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.14719925047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016442094236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15018105496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002981804487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15058637397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405319008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15064581228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059438311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15065068211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004869833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15057539600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075286117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15059553424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020138247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15058683414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008700101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15059667242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009838277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15059700357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15059700850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15059700896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15059700895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.15059700899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-2770.15059701</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.765037827045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.455963222902e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.004642123341e+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=      491448 IEndB=      491448 NGot=  2818572288 MDV=  2818253111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818253111 LenY=  2818097434</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">-9.06032979e-01 -4.00274134e-01 -3.07087169e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">17 16 16 8 8 8 8 8 8 8 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008231664 -0.039645071 -0.009144645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061335935 0.064229496 -0.014999651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022913238 -0.056008241 -0.044192764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009906986 0.032254046 0.033366527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042970486 -0.053175297 0.046050792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.095012424 0.025126795 0.137304158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065225128 -0.104407389 -0.135845082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001042623 0.045804739 -0.074573289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.157830521 0.010952208 0.030630408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.117392899 0.048377754 0.111589675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006655381 0.016012185 0.013514462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005973594 -0.011873739 -0.023886408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051657251 -0.004586906 -0.024603021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018081112 0.001302807 0.018121916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364744 -0.006481282 -0.002633798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021473566 -0.022545929 -0.012916048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001142809 -0.012930779 -0.011373199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869072 0.006779197 0.004060438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041308498 0.025796664 -0.003933300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010953138 -0.015447240 0.007120766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002280715 0.011407520 -0.005991545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018373765 0.001605707 0.002345150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001380101 0.017767653 0.000746488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008521439 0.004792484 -0.000102194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023340265 -0.005347523 0.003511520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002782313 0.046323998 -0.017914808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012194050 -0.046763381 -0.020945696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013848154 0.011350777 -0.000024999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029347140 -0.000365642 -0.003175282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015332063 0.012453860 -0.006126038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013999433 0.001551850 -0.003097553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006000335 0.001702201 -0.001518428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004363579 -0.019963285 0.008829319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008237171 0.022149807 -0.009253460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007122050 -0.000256665 0.008989820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005456919 0.000045356 0.005861798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008179560 0.001446313 -0.004141401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005271379 -0.007223476 0.003005164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001338611 -0.003109693 -0.004087253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000491254 0.005026407 -0.001710845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004162451 -0.006150484 0.002491965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002873950 -0.006401818 0.003840951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004348230 0.003649756 -0.001475485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004766615 0.004075190 0.001900099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001164469 -0.004364069 -0.001752734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005265501 -0.001937859 0.000689415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003647016 0.004477403 -0.002255697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474787 -0.000339282 -0.001135762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005462864 0.002862876 -0.001160447</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.157830521</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033895626</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36168930076</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170523524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015934486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36168662408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018611167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170657580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019951723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170739753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000821728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170744831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170746001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170746127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170746152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170746169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36170746167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-2770.36170746</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">2.760203300776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.426435529819e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.861089579139e+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=      491448 IEndB=      491448 NGot=  2818572288 MDV=  2818253111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818253111 LenY=  2818097434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="394">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394</array>
                     <array dataType="xsd:string" dictRef="x:label" size="394">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="394">-100.736397 -88.335396 -88.333088 -18.815660 -18.798970 -18.798857 -18.798467 -18.791826 -18.791356 -18.788463 -14.109613 -14.108937 -14.103454 -14.079771 -10.050820 -10.012697 -10.009369 -9.999111 -9.996125 -9.993470 -9.992916 -9.991988 -9.973713 -9.968721 -9.966732 -9.964908 -9.963166 -9.954701 -9.954297 -9.944586 -9.943765 -9.940947 -9.937823 -9.920539 -9.215296 -7.925892 -7.922723 -7.041483 -7.027349 -7.026465 -5.945472 -5.944552 -5.943051 -5.942290 -5.941346 -5.940156 -1.020724 -1.018100 -1.014850 -1.004464 -0.973139 -0.931396 -0.921924 -0.915278 -0.907255 -0.869611 -0.850605 -0.826295 -0.811071 -0.808366 -0.772659 -0.755277 -0.737639 -0.734480 -0.722445 -0.704675 -0.687414 -0.672819 -0.658491 -0.645357 -0.623413 -0.604906 -0.591959 -0.584686 -0.574014 -0.566482 -0.541900 -0.523286 -0.513870 -0.507628 -0.502751 -0.492947 -0.491608 -0.485024 -0.479677 -0.464042 -0.462486 -0.456112 -0.454173 -0.439446 -0.436540 -0.429848 -0.425204 -0.421781 -0.418730 -0.416024 -0.413181 -0.409067 -0.402483 -0.398307 -0.394429 -0.389753 -0.388912 -0.383335 -0.381278 -0.379474 -0.374618 -0.367390 -0.354467 -0.346284 -0.343881 -0.342449 -0.333576 -0.328504 -0.306342 -0.304196 -0.300077 -0.292315 -0.288652 -0.285683 -0.284178 -0.280202 -0.279768 -0.272052 -0.268893 -0.267187 -0.265555 -0.263069 -0.259910 -0.255923 -0.247670 -0.245900 -0.237835 -0.234739 -0.163967 -0.135056 -0.120414 -0.114801 -0.110302 -0.104786 -0.093054 -0.076051 -0.074084 -0.059338 -0.046205 -0.046035 -0.041273 -0.029180 -0.020299 0.000533 0.001199 0.023946 0.034019 0.038260 0.059233 0.067086 0.074267 0.081002 0.085319 0.089028 0.095226 0.104388 0.105034 0.106568 0.107902 0.112753 0.122944 0.130032 0.131874 0.137654 0.140301 0.144949 0.156071 0.159810 0.163492 0.167820 0.179929 0.186415 0.189888 0.195535 0.196550 0.199207 0.210747 0.213160 0.218905 0.227204 0.228646 0.232155 0.242399 0.243697 0.248281 0.253501 0.256496 0.265951 0.267726 0.275678 0.278528 0.283791 0.291706 0.301988 0.305393 0.310888 0.311951 0.315580 0.320710 0.321408 0.326512 0.328312 0.335269 0.336446 0.338136 0.341794 0.344353 0.345632 0.349868 0.355750 0.357670 0.364397 0.364565 0.367331 0.371774 0.375742 0.379338 0.384591 0.386981 0.391832 0.398911 0.402209 0.405976 0.410457 0.415548 0.420490 0.425916 0.429718 0.437244 0.444662 0.449358 0.453797 0.463447 0.468342 0.470425 0.482857 0.487112 0.496206 0.505426 0.511714 0.514576 0.519181 0.527631 0.534735 0.543033 0.545893 0.549985 0.552692 0.565527 0.570677 0.575438 0.581423 0.584017 0.590855 0.592042 0.594706 0.601661 0.609222 0.613272 0.617854 0.625619 0.636502 0.647983 0.661490 0.669291 0.676862 0.681432 0.684914 0.695084 0.706314 0.710963 0.716716 0.722050 0.741350 0.741810 0.750891 0.755996 0.761984 0.768139 0.776634 0.779460 0.788856 0.789452 0.792334 0.803188 0.808316 0.817329 0.830141 0.837897 0.848551 0.863091 0.867879 0.877483 0.889583 0.899829 0.905642 0.920365 0.925926 0.934129 0.936954 0.945185 0.952443 0.965333 0.971393 0.975347 0.988060 0.996529 1.014362 1.021786 1.035883 1.040445 1.067958 1.080256 1.092647 1.107270 1.117688 1.128025 1.132105 1.143637 1.156945 1.175084 1.190147 1.195898 1.225784 1.272263 1.278924 1.290673 1.294628 1.303288 1.365638 1.374024 1.382948 1.387895 1.413087 1.423754 1.428095 1.447360 1.480826 1.516384 1.576861 1.650402 1.665094 4.994776 5.033848 5.035793 5.047221 5.067800 5.097703 5.854068 5.880902 5.903937 7.295880 7.325147 8.807313 22.215493 22.232940 22.392683 22.436692 22.446682 22.485746 22.533547 22.534301 22.541024 22.571693 22.596895 22.612592 22.618041 22.629619 22.646105 22.651287 22.710298 22.730120 22.733001 22.754783 31.369362 31.465754 31.469176 31.515040 41.340602 41.382327 41.397204 41.424413 41.433929 41.472180 41.513775 191.529804 191.558698 217.712095</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="394">137.016832 121.098370 121.098551 29.119296 29.118196 29.117282 29.118340 29.117756 29.116750 29.118540 22.044512 22.044373 22.046625 22.046853 15.955675 15.955620 15.955527 15.953442 15.952188 15.953456 15.954533 15.952516 15.953714 15.953108 15.954488 15.953565 15.954572 15.953545 15.954075 15.955273 15.954304 15.955326 15.953689 15.955173 21.398280 18.407988 18.409308 20.478667 20.497700 20.498336 17.470539 17.476541 17.477269 17.471671 17.476844 17.479280 2.147872 2.583252 2.485408 2.247640 2.385779 2.777310 2.749984 2.869743 2.868259 1.763102 1.581990 1.968698 2.186911 1.814471 1.709142 1.707187 1.739439 2.207496 1.753905 1.719666 1.673621 2.064836 2.553619 2.265731 1.654996 1.646009 1.652158 1.814200 1.634121 1.693823 1.851259 1.442916 1.520796 1.583696 1.377071 1.922647 1.779887 1.489944 1.663608 1.717880 1.876075 1.820831 1.881567 1.491393 1.600838 1.850900 2.335491 1.855011 1.715175 1.686556 1.451289 1.547969 1.639669 1.271110 1.723635 1.448199 1.595844 1.345522 1.703277 1.522554 2.000368 1.327492 2.049229 1.541688 1.672869 1.457712 1.652279 1.263153 1.359210 2.067242 2.115217 1.725924 2.192480 2.080029 2.214210 2.230290 2.199248 2.337752 2.050674 1.613860 1.787075 2.238322 2.478192 2.421785 2.226723 1.838362 1.778814 1.699987 1.969450 3.290526 3.362383 1.792884 1.950766 2.149671 1.592606 2.049801 2.097934 2.647507 2.739951 2.020421 2.333238 2.969535 2.896842 2.301779 2.999176 2.299447 2.337695 1.490669 2.118496 1.791428 1.575910 1.417491 1.204767 1.655451 1.863992 1.832169 1.611460 1.323631 1.479028 1.440073 1.803647 1.721628 1.570714 1.610334 1.468270 1.772298 1.403844 1.612371 1.570994 1.705841 1.465020 1.740763 1.204448 1.204936 1.496234 1.507394 1.352834 1.652592 1.693545 1.850722 1.382749 1.946088 1.718052 1.484220 1.583458 1.461876 1.519967 1.609212 1.537236 1.730554 1.499548 1.576127 1.805179 1.776491 1.969785 1.848198 2.057311 1.891200 2.009475 1.636258 1.588055 1.817473 1.479913 1.848957 1.924056 1.534348 2.337047 1.914330 2.082070 2.104945 1.935509 1.859099 1.692315 2.027670 1.762087 1.610880 2.059722 2.161948 1.699278 2.167649 2.388820 2.056002 1.915902 2.055902 2.387017 2.364391 2.103500 2.025233 2.355816 2.063116 2.870994 2.191958 2.483858 1.785484 2.236641 2.706760 2.421851 2.450004 2.789104 2.699870 2.504923 2.109297 1.924188 2.230759 2.637221 2.369249 2.215908 2.286978 2.372993 3.124596 2.364796 2.529142 2.394633 2.668420 2.438139 2.493952 2.656996 2.596304 2.409931 2.409195 2.315982 2.443784 2.501589 2.595451 2.552502 2.638497 2.507932 2.458563 2.697371 2.641894 2.375314 2.603152 2.430884 2.499961 2.401589 2.457076 2.403953 2.485167 2.510949 2.437516 2.544091 2.627811 2.721885 2.591990 2.702407 2.602104 2.657471 2.753686 2.647687 2.914019 2.552899 2.824855 2.758550 2.840121 2.833414 2.781953 2.969751 3.000753 2.894152 2.797060 2.974007 3.035482 2.908449 2.962404 2.913100 2.895783 3.012053 3.077883 2.901822 3.003308 2.963843 3.066509 2.984588 3.077592 2.879050 2.721812 2.935339 2.930132 2.987630 2.933946 3.174941 2.931586 3.100919 2.836616 3.572360 4.111522 2.843551 3.334523 3.114234 4.086271 4.644373 3.187025 3.305026 3.928733 3.353851 3.596591 4.226578 4.124681 4.350200 4.801933 4.927285 5.146139 13.805009 13.876341 13.831720 13.837641 13.878981 13.879929 16.515556 16.578390 16.509670 29.717298 29.718817 34.875078 57.411874 57.407214 57.418363 57.406891 57.406620 57.408396 57.403083 57.406124 57.400119 57.414353 57.393828 57.394740 57.386702 57.402461 57.397578 57.401023 57.400190 57.391548 57.385678 57.380108 80.092551 80.052990 80.082112 80.048541 105.861187 105.858033 105.855451 105.852039 105.853075 105.850291 105.843490 495.328325 495.357032 561.959720</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.760203300776D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29208.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 20:06:55 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl S S O O O O O O O N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.073000 1.092208 1.172379 -0.142528 -0.533576 -0.506554 -0.531463 -0.579124 -0.518766 -0.529496 -0.293082 0.026014 -0.010949 -0.058578 -0.513518 0.203450 0.155970 0.731696 -0.469425 0.432834 0.475442 0.191567 -0.311407 -0.775195 -0.456786 -0.305081 -0.231323 -0.449687 -0.344055 -0.427535 -0.219936 -0.172923 -0.263702 -0.232984 0.323626 0.319265 0.256693 0.233221 0.266655 0.254027 0.276416 0.288616 0.254932 0.291874 0.272369 0.247981 0.245512 0.393995 0.397929</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="394">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            dataType="xsd:double"
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                         size="3"
                         units="nonsi:debye">-0.4662749 1.2407504 -1.4802096</array>
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                        y3="-2.71288073"
                        z3="-1.00013073"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.34999281"
                        y3="2.7807127"
                        z3="-1.87009807"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.75593554"
                        y3="2.76834055"
                        z3="0.57597254"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.0426235"
                        y3="3.51632823"
                        z3="0.52991851"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.64116589"
                        y3="-1.18949831"
                        z3="0.02132726"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.08596121"
                        y3="-2.10746247"
                        z3="-0.94174643"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.64868122"
                        y3="-0.3327663"
                        z3="0.07788246"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.83935892"
                        y3="-0.61436927"
                        z3="0.50175744"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.35280668"
                        y3="-1.34092505"
                        z3="0.4943222"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.79135181"
                        y3="-2.19818116"
                        z3="-0.70386573"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.67908801"
                        y3="-0.64747283"
                        z3="0.90403869"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.02322167"
                        y3="-0.86544772"
                        z3="-0.01973574"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.19728038"
                        y3="-0.14118412"
                        z3="0.09991623"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.30557705"
                        y3="0.71395609"
                        z3="-0.18997586"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.99495815"
                        y3="2.12211916"
                        z3="-0.42211955"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.8684722"
                        y3="0.3190092"
                        z3="0.14076415"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.40455928"
                        y3="0.49917248"
                        z3="-0.00684036"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.13258464"
                        y3="-3.05117643"
                        z3="-1.51049882"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.63502416"
                        y3="2.57322525"
                        z3="-0.37477405"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.58855704"
                        y3="1.70292574"
                        z3="-0.10304795"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.76791819"
                        y3="0.80581827"
                        z3="-0.04912043"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.03991738"
                        y3="-1.85753646"
                        z3="-0.05758969"/>
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                        id="a29"
                        x3="-6.67768295"
                        y3="0.28692072"
                        z3="-0.25938451"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.06143188"
                        y3="3.03259679"
                        z3="-0.70290457"/>
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                        id="a31"
                        x3="6.78979698"
                        y3="-0.15394769"
                        z3="-0.11847046"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.40515483"
                        y3="-1.51022001"
                        z3="-0.12077325"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.68646032"
                        y3="1.20992031"
                        z3="-0.53958208"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-7.3837605"
                        y3="2.58928898"
                        z3="-0.76298398"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0202214"
                        y3="-1.98432535"
                        z3="1.31766484"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.6477753"
                        y3="1.28738696"
                        z3="0.0480078"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.97461404"
                        y3="-2.46178224"
                        z3="-1.91666656"/>
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                        id="a38"
                        x3="-0.59270484"
                        y3="-3.84009675"
                        z3="-0.88627755"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.41532242"
                        y3="-3.52649139"
                        z3="-2.33886014"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.43132278"
                        y3="3.63497187"
                        z3="-0.55233696"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.54764204"
                        y3="2.03459119"
                        z3="-0.0544763"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.92620219"
                        y3="-0.7614335"
                        z3="-0.07352722"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.8197917"
                        y3="4.08767436"
                        z3="-0.87372585"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.84250761"
                        y3="0.14143798"
                        z3="-0.1435914"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.16080143"
                        y3="-2.29949849"
                        z3="-0.15325829"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.72674381"
                        y3="0.87182986"
                        z3="-0.58571417"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.19261146"
                        y3="3.29412603"
                        z3="-0.98145655"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.57526735"
                        y3="-1.86705899"
                        z3="1.56072194"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.66370309"
                        y3="3.709505"
                        z3="-2.07570721"/>
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               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">507.81959999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H15ClN4O7S2/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32/h2-10,18,27,30H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,34,33,30,29,25,31,32,26,23,16,21,27,20,28,22,18,15,19,17,1,14,13,12,11,4,8,9,10,5,6,7,3,2/E:(28,29)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.2,23.2,24.2,26.1,28.1,29.1,31.1,32.1/rA:49ClSSO1OO1O1OO1O1NN2N2N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3;s3;s3;;s11;;s13;s13;s12s15;s4s11s15;s11;s2;s19;s20;s14s19;s18;s16;s21;s22s25;s3s23;s1s18;s20;s21;s27;s28s31;s29;s30s33;s15;s23;s24;s24;s24;s25;s26;s29;s30;s31;s32;s33;s34;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2153</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110832</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H15ClN4O7S2)]</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="Cl"
                        id="a1"
                        x3="4.62413"
                        y3="-3.61133"
                        z3="0.04467"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.3882"
                        y3="-2.06014"
                        z3="0.25253"/>
                  <atom elementType="S"
                        id="a3"
                        x3="6.26124"
                        y3="2.61074"
                        z3="-0.02183"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.87483"
                        y3="0.18756"
                        z3="1.81311"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.4537"
                        y3="-2.35802"
                        z3="1.78247"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.90112"
                        y3="-2.50961"
                        z3="0.5665"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.59282"
                        y3="-2.71288"
                        z3="-1.00013"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.34999"
                        y3="2.78071"
                        z3="-1.8701"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.75594"
                        y3="2.76834"
                        z3="0.57597"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.04262"
                        y3="3.51633"
                        z3="0.52992"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.64117"
                        y3="-1.1895"
                        z3="0.02133"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.08596"
                        y3="-2.10746"
                        z3="-0.94175"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.64868"
                        y3="-0.33277"
                        z3="0.07788"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.83936"
                        y3="-0.61437"
                        z3="0.50176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.35281"
                        y3="-1.34093"
                        z3="0.49432"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.79135"
                        y3="-2.19818"
                        z3="-0.70387"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.67909"
                        y3="-0.64747"
                        z3="0.90404"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.02322"
                        y3="-0.86545"
                        z3="-0.01974"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.19728"
                        y3="-0.14118"
                        z3="0.09992"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.30558"
                        y3="0.71396"
                        z3="-0.18998"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.99496"
                        y3="2.12212"
                        z3="-0.42212"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.86847"
                        y3="0.31901"
                        z3="0.14076"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.40456"
                        y3="0.49917"
                        z3="-0.00684"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.13259"
                        y3="-3.05118"
                        z3="-1.5105"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.63502"
                        y3="2.57323"
                        z3="-0.37477"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.58856"
                        y3="1.70293"
                        z3="-0.10305"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.76792"
                        y3="0.80582"
                        z3="-0.04912"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.03992"
                        y3="-1.85754"
                        z3="-0.05759"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.67768"
                        y3="0.28692"
                        z3="-0.25939"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.06143"
                        y3="3.0326"
                        z3="-0.70291"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.7898"
                        y3="-0.15395"
                        z3="-0.11847"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.40516"
                        y3="-1.51022"
                        z3="-0.12077"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.68646"
                        y3="1.20992"
                        z3="-0.53958"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-7.38376"
                        y3="2.58929"
                        z3="-0.76298"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.02022"
                        y3="-1.98433"
                        z3="1.31767"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.64778"
                        y3="1.28739"
                        z3="0.04801"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.97461"
                        y3="-2.46178"
                        z3="-1.91667"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.59271"
                        y3="-3.8401"
                        z3="-0.88628"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.41532"
                        y3="-3.52649"
                        z3="-2.33886"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.43132"
                        y3="3.63497"
                        z3="-0.55234"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.54764"
                        y3="2.03459"
                        z3="-0.05448"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.9262"
                        y3="-0.76143"
                        z3="-0.07353"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.81979"
                        y3="4.08767"
                        z3="-0.87373"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.84251"
                        y3="0.14144"
                        z3="-0.14359"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.1608"
                        y3="-2.2995"
                        z3="-0.15326"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.72674"
                        y3="0.87183"
                        z3="-0.58571"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.19261"
                        y3="3.29413"
                        z3="-0.98146"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.57527"
                        y3="-1.86706"
                        z3="1.56072"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.6637"
                        y3="3.70951"
                        z3="-2.07571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 15 Cl 1 N 4 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">507.81959999999975</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/C20H15ClN4O7S2/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32/h2-10,18,27,30H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,34,33,30,29,25,31,32,26,23,16,21,27,20,28,22,18,15,19,17,1,14,13,12,11,4,8,9,10,5,6,7,3,2/E:(28,29)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.2,23.2,24.2,26.1,28.1,29.1,31.1,32.1/rA:49ClSSO1OO1O1OO1O1NN2N2N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3;s3;s3;;s11;;s13;s13;s12s15;s4s11s15;s11;s2;s19;s20;s14s19;s18;s16;s21;s22s25;s3s23;s1s18;s20;s21;s27;s28s31;s29;s30s33;s15;s23;s24;s24;s24;s25;s26;s29;s30;s31;s32;s33;s34;s5;s8;/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-6262.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=000110832-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000110832</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">35 32 32 16 16 16 16 16 16 16 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="49">3 0 0 0 0 0 0 0 0 0 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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">0.000245 0.000048 0.076591 0.024654</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">-6.562463e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3872.7007046206</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">394</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">912</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">394</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">134</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.624128"
                                 y3="-3.611328"
                                 z3="0.04467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.388204"
                                 y3="-2.060142"
                                 z3="0.252531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="6.261237"
                                 y3="2.610742"
                                 z3="-0.021834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.874828"
                                 y3="0.187561"
                                 z3="1.813113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.453703"
                                 y3="-2.358023"
                                 z3="1.782469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.901118"
                                 y3="-2.509613"
                                 z3="0.566496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.592821"
                                 y3="-2.712881"
                                 z3="-1.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.349993"
                                 y3="2.780713"
                                 z3="-1.870098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.755936"
                                 y3="2.768341"
                                 z3="0.575973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.042623"
                                 y3="3.516328"
                                 z3="0.529919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.641166"
                                 y3="-1.189498"
                                 z3="0.021327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.085961"
                                 y3="-2.107462"
                                 z3="-0.941746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-0.648681"
                                 y3="-0.332766"
                                 z3="0.077882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.839359"
                                 y3="-0.614369"
                                 z3="0.501757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.352807"
                                 y3="-1.340925"
                                 z3="0.494322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.791352"
                                 y3="-2.198181"
                                 z3="-0.703866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.679088"
                                 y3="-0.647473"
                                 z3="0.904039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.023222"
                                 y3="-0.865448"
                                 z3="-0.019736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.19728"
                                 y3="-0.141184"
                                 z3="0.099916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.305577"
                                 y3="0.713956"
                                 z3="-0.189976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.994958"
                                 y3="2.122119"
                                 z3="-0.42212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.868472"
                                 y3="0.319009"
                                 z3="0.140764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.404559"
                                 y3="0.499172"
                                 z3="-0.00684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.132585"
                                 y3="-3.051176"
                                 z3="-1.510499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.635024"
                                 y3="2.573225"
                                 z3="-0.374774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.588557"
                                 y3="1.702926"
                                 z3="-0.103048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.767918"
                                 y3="0.805818"
                                 z3="-0.04912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.039917"
                                 y3="-1.857536"
                                 z3="-0.05759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.677683"
                                 y3="0.286921"
                                 z3="-0.259385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.061432"
                                 y3="3.032597"
                                 z3="-0.702905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.789797"
                                 y3="-0.153948"
                                 z3="-0.11847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.405155"
                                 y3="-1.51022"
                                 z3="-0.120773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.68646"
                                 y3="1.20992"
                                 z3="-0.539582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.383761"
                                 y3="2.589289"
                                 z3="-0.762984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.020221"
                                 y3="-1.984325"
                                 z3="1.317665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.647775"
                                 y3="1.287387"
                                 z3="0.048008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.974614"
                                 y3="-2.461782"
                                 z3="-1.916667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.592705"
                                 y3="-3.840097"
                                 z3="-0.886278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.415322"
                                 y3="-3.526491"
                                 z3="-2.33886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.431323"
                                 y3="3.634972"
                                 z3="-0.552337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.547642"
                                 y3="2.034591"
                                 z3="-0.054476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.926202"
                                 y3="-0.761434"
                                 z3="-0.073527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.819792"
                                 y3="4.087674"
                                 z3="-0.873726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.842508"
                                 y3="0.141438"
                                 z3="-0.143591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.160801"
                                 y3="-2.299498"
                                 z3="-0.153258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.726744"
                                 y3="0.87183"
                                 z3="-0.585714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.192611"
                                 y3="3.294126"
                                 z3="-0.981457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.575267"
                                 y3="-1.867059"
                                 z3="1.560722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.663703"
                                 y3="3.709505"
                                 z3="-2.075707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a34 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 Cl 1 N 4 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">507.81959999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15ClN4O7S2/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32/h2-10,18,27,30H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,34,33,30,29,25,31,32,26,23,16,21,27,20,28,22,18,15,19,17,1,14,13,12,11,4,8,9,10,5,6,7,3,2/E:(28,29)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.2,23.2,24.2,26.1,28.1,29.1,31.1,32.1/rA:49ClSSO1OO1O1OO1O1NN2N2N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3;s3;s3;;s11;;s13;s13;s12s15;s4s11s15;s11;s2;s19;s20;s14s19;s18;s16;s21;s22s25;s3s23;s1s18;s20;s21;s27;s28s31;s29;s30s33;s15;s23;s24;s24;s24;s25;s26;s29;s30;s31;s32;s33;s34;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.174376 8.026526 4.542762 4.440852 1.294868 0.000000 4.858096 4.801346 7.126825 2.528246 4.145278 6.362595 4.436624 7.651446 8.467529 6.751929 2.341632 2.377750 1.480806 2.309444 0.000000 4.153006 5.268923 7.315091 3.633300 4.922185 6.819088 4.424213 7.553011 8.649263 7.228495 2.228263 1.319405 2.482861 3.298883 1.537161 0.000000 4.265702 6.263556 5.698184 1.249805 5.481164 7.812876 5.973675 6.423834 6.978789 5.365685 1.413706 2.388312 2.489997 3.541525 1.551697 2.403774 0.000000 2.811600 8.500206 4.134321 3.013928 7.834547 10.076680 7.897993 4.704486 5.243324 4.532247 1.420131 2.479048 4.703186 5.891082 3.736613 3.562190 2.528999 0.000000 9.479567 1.934462 10.815198 6.317722 2.880671 2.954694 2.861660 11.120405 12.311431 9.946763 6.918778 6.665615 3.553835 2.438272 4.722100 5.455616 5.952700 8.253213 0.000000 10.833383 2.955166 11.722511 7.473130 4.093535 3.364271 3.915750 11.956028 13.244255 10.745082 8.174259 7.947351 4.780592 3.775925 6.058722 6.776221 7.199715 9.463086 1.429554 0.000000 11.207904 4.279557 11.273904 7.478819 5.225644 4.821974 5.067278 11.455929 12.806213 10.178567 8.335097 8.264308 5.016631 4.277817 6.436702 7.226739 7.346579 9.508682 2.455881 1.460581 0.000000 8.461432 2.825321 9.414354 5.031195 3.194400 4.168848 3.319440 9.751085 10.911768 8.541646 5.713665 5.621921 2.314355 1.435473 3.641019 4.521499 4.711367 6.994580 1.406832 2.490954 2.844290 0.000000 4.116682 9.161334 2.811798 3.131911 8.550875 10.751208 8.675367 3.530138 4.089074 3.130250 2.441711 3.611715 5.121966 6.362795 4.478149 4.562546 3.093976 1.416959 8.626302 9.714238 9.547635 7.276759 0.000000 5.035736 4.711764 8.669164 5.056236 4.727994 6.154931 3.513994 8.727202 10.022420 8.606869 3.675055 2.477100 3.190464 3.591696 2.679528 1.493960 3.858749 4.926511 5.251974 6.532981 7.182633 4.644340 5.954128 0.000000 10.326578 4.735914 9.902624 6.390361 5.385516 5.644149 5.323135 10.098495 11.432233 8.775504 7.328406 7.413498 4.191411 3.762110 5.654971 6.516703 6.344135 8.402336 2.812380 2.506348 1.433582 2.436159 8.310955 6.722413 0.000000 8.960242 4.186388 8.896605 5.088203 4.560149 5.400633 4.616563 9.175062 10.421359 7.869179 5.977591 6.088809 2.817782 2.509371 4.274752 5.196480 4.975077 7.093596 2.455591 2.892718 2.463391 1.432837 7.096615 5.533010 1.387930 0.000000 4.563796 10.557061 1.871325 4.359622 9.919824 12.146500 10.045352 2.748633 2.862596 2.864996 3.709828 4.779204 6.518071 7.758290 5.850407 5.849693 4.442870 2.416187 10.011204 11.074772 10.849483 8.652183 1.398058 7.199164 9.573145 8.404665 0.000000 1.805304 9.435396 4.632322 4.207106 8.705049 10.978203 8.726062 5.149256 5.401565 5.405885 2.491287 3.093550 5.890961 7.013043 4.747683 4.310918 3.699210 1.421035 9.396621 10.661114 10.801354 8.204834 2.441378 5.503680 9.746120 8.418585 2.761071 0.000000 11.959086 3.318505 13.148088 8.800600 4.643161 3.017571 4.366222 13.361652 14.669173 12.182678 9.439256 9.110441 6.070142 4.980064 7.255739 7.884147 8.488950 10.765443 2.542591 1.438698 2.495195 3.830305 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13.611862 9.050864 4.248772 2.125219 3.972174 13.857555 15.114441 12.724628 9.577409 9.153397 6.293961 5.121382 7.324086 7.875418 8.661388 10.950050 2.803892 2.194712 3.487993 4.204575 11.400865 7.311706 4.694950 4.988898 12.790526 12.016226 1.093322 3.941905 13.729519 13.352453 2.163663 3.451385 7.150067 10.771324 6.458308 7.088858 8.165491 5.636650 6.061933 0.000000 13.007442 6.411984 12.200750 9.035329 7.362116 6.753151 7.157019 12.280251 13.716510 10.967621 10.011867 10.044166 6.869224 6.312290 8.333200 9.124037 9.045179 11.052042 4.632900 3.480503 2.178923 4.893089 10.870427 9.149480 2.704759 4.089236 12.071685 12.407453 3.944504 1.095791 13.325296 13.466725 3.446385 2.168737 8.677925 9.915948 8.213334 9.495902 9.949813 2.452145 4.810154 5.037689 0.000000 4.947390 12.433591 2.934741 6.280448 11.728657 14.014976 11.817256 3.489155 2.725048 4.436536 5.371457 6.231568 8.507303 9.732742 7.661590 7.450270 6.301401 3.951722 12.045566 13.160626 12.992352 10.716225 3.459215 8.698467 11.734597 10.547370 2.180424 3.443517 14.521381 14.212360 1.093656 2.189630 15.570720 15.434212 8.275062 4.352665 9.362809 9.357191 8.569481 11.809789 9.579503 14.796448 14.239534 0.000000 2.862653 11.558610 4.993690 6.163894 10.789725 13.083422 10.794835 5.423421 5.154508 6.227137 4.657218 5.139318 8.056641 9.179956 6.905578 6.394006 5.822048 3.452351 11.564101 12.825476 12.937753 10.369636 3.930758 7.456581 11.846617 10.539065 3.404990 2.168555 14.078511 14.267473 2.177668 1.093168 15.261272 15.356311 7.336895 5.024699 8.325919 7.938994 7.196100 12.147851 9.727850 14.170944 14.484848 2.534361 0.000000 14.097584 5.303022 15.099051 10.891094 6.621571 4.554767 6.275274 15.251278 16.632048 14.065329 11.569224 11.221298 8.194298 7.129337 9.407497 10.001654 10.621157 12.880221 4.691730 3.447596 3.939062 5.928974 13.149338 9.492353 5.372602 6.212972 14.504741 14.044547 2.155750 3.433152 15.557429 15.325296 1.094817 2.187394 9.358633 12.397702 8.542829 9.405062 10.295442 5.973069 7.292032 2.484318 4.344534 16.591234 16.206740 0.000000 14.594760 6.683145 14.501780 10.900170 7.876758 6.428879 7.565881 14.578772 16.033034 13.323102 11.767718 11.611536 8.437264 7.605266 9.832893 10.533474 10.795450 12.940384 5.378977 3.952048 3.451296 6.201383 12.940260 10.271648 4.653962 5.891429 14.211168 14.230002 3.443788 2.165159 15.398263 15.392118 2.189830 1.094881 9.996798 12.053279 9.279255 10.424239 11.066159 4.792722 6.826517 4.344617 2.504315 16.363572 16.361595 2.511858 0.000000 7.561228 2.243966 10.031899 4.908005 1.030469 3.530247 2.882499 10.631678 11.366196 9.384863 5.480876 5.295959 2.874822 1.797832 3.160323 4.070887 4.474166 6.858654 2.782719 4.145018 5.069527 2.623193 7.534870 4.098930 4.958362 3.938667 8.907559 7.785246 4.978176 6.425261 9.667412 9.143453 6.324822 6.955592 2.569258 7.138983 3.874019 3.716348 5.186914 5.955686 4.346004 4.777427 7.205021 10.745640 9.895239 7.067487 8.040837 0.000000 7.889896 12.682830 2.363822 7.103544 12.412184 14.266513 12.149082 1.001670 3.018306 3.074818 6.676720 7.488571 8.628375 9.881360 8.481704 8.441991 7.260064 5.668276 11.726981 12.481705 11.881857 10.357151 4.437362 9.602906 10.499909 9.670680 3.652517 6.140148 13.892649 12.816858 4.332776 5.579798 14.647006 14.153069 9.413263 4.412782 9.821098 10.538818 9.564055 10.209592 8.620725 14.445883 12.546929 4.225370 6.328589 15.720634 14.902348 11.387724 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H15ClN4O7S2</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="Cl"
                                 id="a1"
                                 x3="-4.202088"
                                 y3="-3.611714"
                                 z3="0.104638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.745816"
                                 y3="-1.742197"
                                 z3="-0.229165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-6.068199"
                                 y3="2.541492"
                                 z3="-0.128578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.60177"
                                 y3="0.193061"
                                 z3="-1.86504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.817436"
                                 y3="-2.150031"
                                 z3="-1.737315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.273185"
                                 y3="-2.150756"
                                 z3="-0.528718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.979701"
                                 y3="-2.360617"
                                 z3="1.058658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.156475"
                                 y3="2.799847"
                                 z3="1.70944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-7.569869"
                                 y3="2.614036"
                                 z3="-0.725285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.885962"
                                 y3="3.462729"
                                 z3="-0.731219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.310084"
                                 y3="-1.120394"
                                 z3="-0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.717778"
                                 y3="-1.96824"
                                 z3="1.001365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="0.945559"
                                 y3="-0.147054"
                                 z3="-0.11996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.1443"
                                 y3="-0.405394"
                                 z3="-0.53585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.01942"
                                 y3="-1.210858"
                                 z3="-0.480406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.42157"
                                 y3="-2.022982"
                                 z3="0.761203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.371946"
                                 y3="-0.587931"
                                 z3="-0.916755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.703032"
                                 y3="-0.84578"
                                 z3="0.029495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.484528"
                                 y3="0.173651"
                                 z3="-0.170868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.561448"
                                 y3="1.082362"
                                 z3="0.070192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.199749"
                                 y3="2.487947"
                                 z3="0.233907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.139453"
                                 y3="0.58203"
                                 z3="-0.227225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.134678"
                                 y3="0.501549"
                                 z3="-0.048979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.536239"
                                 y3="-2.800201"
                                 z3="1.604085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.823882"
                                 y3="2.885788"
                                 z3="0.171682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.809376"
                                 y3="1.965126"
                                 z3="-0.050822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.508294"
                                 y3="0.75954"
                                 z3="-0.014506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.682153"
                                 y3="-1.871496"
                                 z3="0.122064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.948668"
                                 y3="0.710093"
                                 z3="0.153193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.232793"
                                 y3="3.449898"
                                 z3="0.463356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.493677"
                                 y3="-0.232539"
                                 z3="0.107944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.059076"
                                 y3="-1.571942"
                                 z3="0.175406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.923589"
                                 y3="1.682388"
                                 z3="0.381749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="7.570839"
                                 y3="3.059091"
                                 z3="0.538117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.374182"
                                 y3="-1.88027"
                                 z3="-1.272853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.407801"
                                 y3="1.313373"
                                 z3="-0.146988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.357338"
                                 y3="-2.160738"
                                 z3="1.975912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.022984"
                                 y3="-3.60174"
                                 z3="1.017253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.009318"
                                 y3="-3.253545"
                                 z3="2.457983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.581655"
                                 y3="3.946839"
                                 z3="0.297479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.756725"
                                 y3="2.255433"
                                 z3="-0.110092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.235156"
                                 y3="-0.336356"
                                 z3="0.018202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.952876"
                                 y3="4.502561"
                                 z3="0.582958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.556505"
                                 y3="0.024791"
                                 z3="0.124139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.784858"
                                 y3="-2.385898"
                                 z3="0.251126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.975838"
                                 y3="1.385524"
                                 z3="0.438905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.353825"
                                 y3="3.803214"
                                 z3="0.71694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.922235"
                                 y3="-1.681299"
                                 z3="-1.535392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.50361"
                                 y3="3.725546"
                                 z3="1.870443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a34 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 Cl 1 N 4 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">507.81959999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15ClN4O7S2/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32/h2-10,18,27,30H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,34,33,30,29,25,31,32,26,23,16,21,27,20,28,22,18,15,19,17,1,14,13,12,11,4,8,9,10,5,6,7,3,2/E:(28,29)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.2,23.2,24.2,26.1,28.1,29.1,31.1,32.1/rA:49ClSSO1OO1O1OO1O1NN2N2N2CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3;s3;s3;;s11;;s13;s13;s12s15;s4s11s15;s11;s2;s19;s20;s14s19;s18;s16;s21;s22s25;s3s23;s1s18;s20;s21;s27;s28s31;s29;s30s33;s15;s23;s24;s24;s24;s25;s26;s29;s30;s31;s32;s33;s34;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1875749 0.0411859 0.0351433</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= 30381 NPrTT= 154491 LenC2= 20818 LenP2D= 60949.</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= 394 RedAO= T EigKep= 3.12D-04 NBF= 394</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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= 352 352 352 352 352 MxSgAt= 49 MxSgA2= 49.</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">-2769.07969634995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2767.28959914040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.790097209548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2764.19005366127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.099545479123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2767.52235817120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.332304509921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2768.72880643751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.206448266311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.11696868297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.388162245458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.16498232716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048013644190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.28551385973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120531532572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.34630435232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060790492595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.35848646393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012182111603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36098981045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002503346520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36142708931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437278865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36155336949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126280179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36158117634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027806851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36158900691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007830565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36159443851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005431601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36166727259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072834081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36167745954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010186956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36159176970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000085689840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36169099468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099224977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36169669693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005702253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36169677417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36169678395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36169678460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36169678462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36169678481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2770.36169678457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000240</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">-2770.36169678</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.760203372524e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.426435560543e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.861089831506e+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=      492088 IEndB=      492088 NGot=  2818572288 MDV=  2818252471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818252471 LenY=  2818096794</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 2818571400 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= 560000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 3.48D-14 1.00D-09 XBig12= 2.13D+03 2.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 3.48D-14 1.00D-09 XBig12= 1.12D+03 6.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 3.48D-14 1.00D-09 XBig12= 2.75D+00 1.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 3.48D-14 1.00D-09 XBig12= 3.65D-03 9.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 4 Test12= 3.48D-14 1.00D-09 XBig12= 1.71D-06 1.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 5 Test12= 3.48D-14 1.00D-09 XBig12= 2.21D-10 7.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.48D-14 1.00D-09 XBig12= 3.80D-14 3.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 770 with 150 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 393.08 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">614.754 38.581 379.140 9.030 0.312 185.341</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1225.723 85.784 776.794 6.073 -29.204 438.224</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">PT9805.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 20:20:43 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="134">-100.73639 -88.33539 -88.33308 -18.81566 -18.79897 -18.79886 -18.79846 -18.79182 -18.79136 -18.78847 -14.10961 -14.10894 -14.10346 -14.07977 -10.05083 -10.01269 -10.00936 -9.99910 -9.99612 -9.99347 -9.99292 -9.99198 -9.97371 -9.96872 -9.96673 -9.96491 -9.96316 -9.95470 -9.95430 -9.94459 -9.94377 -9.94095 -9.93782 -9.92054 -9.21529 -7.92589 -7.92272 -7.04148 -7.02734 -7.02646 -5.94547 -5.94455 -5.94305 -5.94229 -5.94134 -5.94015 -1.02073 -1.01810 -1.01485 -1.00446 -0.97314 -0.93139 -0.92192 -0.91528 -0.90726 -0.86961 -0.85061 -0.82629 -0.81107 -0.80837 -0.77266 -0.75527 -0.73764 -0.73448 -0.72244 -0.70467 -0.68741 -0.67282 -0.65849 -0.64536 -0.62341 -0.60491 -0.59196 -0.58469 -0.57401 -0.56648 -0.54190 -0.52329 -0.51387 -0.50763 -0.50275 -0.49295 -0.49161 -0.48502 -0.47968 -0.46404 -0.46248 -0.45611 -0.45417 -0.43944 -0.43654 -0.42985 -0.42520 -0.42178 -0.41873 -0.41602 -0.41318 -0.40907 -0.40248 -0.39831 -0.39443 -0.38975 -0.38891 -0.38333 -0.38128 -0.37947 -0.37462 -0.36739 -0.35447 -0.34628 -0.34388 -0.34245 -0.33358 -0.32850 -0.30634 -0.30419 -0.30007 -0.29231 -0.28865 -0.28568 -0.28418 -0.28020 -0.27977 -0.27205 -0.26889 -0.26719 -0.26555 -0.26307 -0.25991 -0.25592 -0.24767 -0.24590 -0.23783 -0.23474</array>
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                     <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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl S S O O O O O O O N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.024739 0.997580 0.991423 -0.168587 -0.531928 -0.507561 -0.504600 -0.566796 -0.495269 -0.490187 -0.338440 -0.005001 -0.019239 -0.211794 -0.459543 0.247640 0.180584 0.687168 -0.451304 0.383215 0.434489 0.383533 -0.324194 -0.748283 -0.431287 -0.314590 -0.047918 -0.360585 -0.385026 -0.419137 -0.237810 -0.175056 -0.239611 -0.226450 0.296417 0.312400 0.269415 0.251781 0.252352 0.255498 0.285320 0.317245 0.254696 0.291720 0.272875 0.244537 0.241925 0.397756 0.385889</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl S S O O O O O O O N N N N 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="34">0.024739 0.997580 0.991423 -0.168587 -0.134172 -0.507561 -0.504600 -0.180906 -0.495269 -0.490187 -0.338440 -0.005001 -0.019239 -0.211794 -0.163126 0.247640 0.180584 0.687168 -0.451304 0.383215 0.434489 0.383533 -0.011795 0.025264 -0.175789 -0.029270 -0.047918 -0.360585 -0.067781 -0.164441 0.053909 0.097819 0.004925 0.015475</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">4.25333814e-01 1.32910368e+00 1.41426677e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.14754257e+02 3.85809184e+01 3.79140118e+02 9.03002525e+00 3.11804694e-01 1.85340599e+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">-2.3047 0.0019 0.0023 0.0025 3.5716 3.9728 10.8213 13.7331 19.8843</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">10.6537 13.5798 19.8653 25.2081 36.9456 44.5083 51.5385 57.7558 65.4972 71.0519 85.3801 92.4788 104.8515 108.4121 132.4761 147.6747 165.7285 174.1344 181.1648 193.7061 195.6920 200.8814 216.2349 228.3678 234.7763 244.4172 248.4814 267.7334 279.8600 288.6701 295.5243 298.0577 319.3403 323.7714 350.6427 361.1553 364.0609 371.9303 386.6193 398.6926 414.6963 421.2042 439.1992 459.4119 464.4624 511.1762 513.8063 524.0576 533.2952 539.8555 545.3765 570.3806 577.4448 591.0183 593.1981 629.2104 641.5935 652.1240 677.3265 702.1032 709.9851 732.7367 741.4278 772.5902 778.4009 787.8023 802.5914 813.0965 825.5712 834.9954 838.7755 850.4421 881.2924 896.7368 901.6924 908.1670 943.5666 957.6067 964.9176 968.4777 971.7883 975.1815 990.9046 993.2354 1006.3742 1008.3178 1032.5862 1034.9136 1038.4169 1043.7317 1050.6904 1076.6462 1122.6869 1128.4766 1150.5337 1156.2912 1174.0811 1181.4612 1208.1464 1237.2872 1250.4587 1255.6760 1262.4029 1271.2825 1283.2122 1327.6505 1331.9135 1371.4711 1394.7818 1402.3151 1408.8718 1410.9719 1412.5143 1431.8666 1444.6457 1448.7323 1451.1182 1469.9210 1500.7058 1559.9232 1560.2126 1577.7460 1596.6581 1601.7567 1623.8175 1663.7076 2954.2138 2982.8794 2991.1464 3065.0437 3120.4184 3133.7738 3142.3180 3147.4463 3160.1833 3166.8753 3170.2312 3172.8775 3175.2686 3184.4085 3480.4144</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">7.1971 10.2587 9.2739 7.4343 5.3852 10.7538 7.0045 6.8362 4.3594 6.0913 4.6999 5.6750 1.8402 9.3762 3.8541 7.3744 5.6492 2.4975 4.9475 5.7733 9.2022 5.4201 4.6903 5.7922 6.8052 6.0971 5.8740 6.6769 3.8736 5.8300 7.5576 8.2479 7.2853 12.2054 8.9725 7.0568 5.9965 6.9730 7.9380 7.6079 4.9892 5.9098 5.3701 5.5020 3.8789 8.0822 7.0729 4.0987 5.5949 4.1976 9.3519 7.6608 6.4517 6.5240 6.1754 6.4097 6.5729 5.9626 3.8262 7.0092 6.9903 4.6732 1.8990 1.3348 2.4158 3.7562 3.3836 5.5705 1.3459 6.9500 10.9826 1.6876 3.4823 1.7844 2.3277 2.3494 5.4936 9.8774 1.4001 3.9772 13.1128 1.4525 2.2682 1.4657 3.1188 1.3708 3.0639 2.3051 3.5898 3.7601 1.2286 1.9881 1.9372 2.7076 1.5873 1.2424 1.4003 1.1930 2.1727 1.9504 2.0391 1.4779 1.8062 1.4429 1.6711 2.6753 3.1026 6.6918 4.0861 1.6523 3.4349 5.3754 2.7583 3.5208 1.1113 2.3480 1.0898 3.5788 3.3166 6.7480 8.0060 6.3804 6.1153 8.3187 6.4444 12.8452 1.0654 1.0805 1.0397 1.0955 1.0997 1.0876 1.0895 1.0899 1.0952 1.0894 1.0932 1.1007 1.0961 1.0977 1.0662</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">17 16 16 8 8 8 8 8 8 8 7 7 7 7 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</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
