<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250916</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="7.55563"
                        y3="2.35076"
                        z3="-2.97479"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.55137"
                        y3="2.3600"
                        z3="2.97714"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="10.16437"
                        y3="3.50603"
                        z3="-1.73238"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-10.15801"
                        y3="3.52081"
                        z3="1.73549"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-0.00279"
                        y3="-3.95693"
                        z3="-0.00148"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.54115"
                        y3="-4.68495"
                        z3="-1.14103"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.54796"
                        y3="-4.68497"
                        z3="1.13747"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.19171"
                        y3="-0.3232"
                        z3="2.13299"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.19096"
                        y3="-0.31413"
                        z3="-2.13288"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.12377"
                        y3="0.23003"
                        z3="1.3138"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.12226"
                        y3="0.23977"
                        z3="-1.31328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.22709"
                        y3="-2.89367"
                        z3="0.59863"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.23086"
                        y3="-2.89109"
                        z3="-0.60071"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19849"
                        y3="-2.3788"
                        z3="-0.26775"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.20144"
                        y3="-2.37536"
                        z3="0.26608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.27235"
                        y3="-2.5785"
                        z3="1.96017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.27551"
                        y3="-2.57461"
                        z3="-1.96196"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.21685"
                        y3="-1.19347"
                        z3="1.57401"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.21765"
                        y3="-1.18661"
                        z3="-1.57465"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.19078"
                        y3="-1.52432"
                        z3="0.20357"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.19225"
                        y3="-1.51876"
                        z3="-0.20452"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.25426"
                        y3="-1.72749"
                        z3="2.46186"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.25594"
                        y3="-1.72147"
                        z3="-2.46293"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.04499"
                        y3="1.60807"
                        z3="0.91743"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.04125"
                        y3="1.62059"
                        z3="-0.91577"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.04803"
                        y3="1.00565"
                        z3="1.82203"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.0451"
                        y3="1.01752"
                        z3="-1.82084"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.83611"
                        y3="1.67577"
                        z3="-0.47065"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.8325"
                        y3="1.68648"
                        z3="0.47241"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.2282"
                        y3="2.13312"
                        z3="1.47329"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.2235"
                        y3="2.14816"
                        z3="-1.47129"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.80779"
                        y3="2.26469"
                        z3="-1.28138"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.80337"
                        y3="2.27612"
                        z3="1.28359"/>
                  <atom elementType="C"
                        id="a34"
                        x3="9.19543"
                        y3="2.71887"
                        z3="0.65607"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-9.18992"
                        y3="2.73461"
                        z3="-0.65362"/>
                  <atom elementType="C"
                        id="a36"
                        x3="8.98215"
                        y3="2.78489"
                        z3="-0.72461"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-8.97678"
                        y3="2.79882"
                        z3="0.72717"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.18927"
                        y3="-2.65788"
                        z3="-1.32794"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.19277"
                        y3="-2.65544"
                        z3="1.32602"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.53378"
                        y3="-3.01302"
                        z3="2.64624"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.53766"
                        y3="-3.00979"
                        z3="-2.64839"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.94615"
                        y3="-1.12279"
                        z3="-0.47322"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.94699"
                        y3="-1.11658"
                        z3="0.4726"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.2740"
                        y3="-1.49146"
                        z3="3.52198"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.27523"
                        y3="-1.48448"
                        z3="-3.52284"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.18459"
                        y3="-0.16143"
                        z3="3.14529"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.18335"
                        y3="-0.15125"
                        z3="-3.1450"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.16546"
                        y3="1.25874"
                        z3="2.88524"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.1619"
                        y3="1.27198"
                        z3="-2.88379"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.92257"
                        y3="1.26762"
                        z3="-0.91277"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.91971"
                        y3="1.27638"
                        z3="0.91427"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.39846"
                        y3="2.08049"
                        z3="2.54853"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.39365"
                        y3="2.09694"
                        z3="-2.54661"/>
                  <atom elementType="H"
                        id="a54"
                        x3="10.11325"
                        y3="3.12333"
                        z3="1.08636"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-10.10702"
                        y3="3.14102"
                        z3="-1.08365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
               </bondArray>
               <formula concise="C26H18Cl4N4O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">574.1808</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/C26H18Cl4N4O2S/c27-23-11-1-17(13-25(23)29)15-31-33-19-3-7-21(8-4-19)37(35,36)22-9-5-20(6-10-22)34-32-16-18-2-12-24(28)26(30)14-18/h1-16,33-34H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,20,22,21,23,14,16,15,17,34,35,28,29,26,27,24,25,18,19,12,13,36,37,32,33,3,4,1,2,10,11,8,9,6,7,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2,32.2,35.1,36.1/rA:55ClClClClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s5;s5;s12;s13;s12;s13;s8;s9;s14s18;s15s19;s16s18;s17s19;;;s10s24;s11s25;s24;s25;s24;s25;s1s28;s2s29;s30;s31;s3s32s34;s4s33s35;s14;s15;s16;s17;s20;s21;s22;s23;s8;s9;s26;s27;s28;s29;s30;s31;s34;s35;/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-13754.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=000250916.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250916</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 35 35 35 32 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">3 3 3 3 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 4 5 5 5 5 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 27 28 28 29 29 30 30 31 31 32 33 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">32 33 36 37 6 7 12 13 10 18 46 11 19 47 26 27 14 16 15 17 20 38 21 39 22 40 23 41 20 22 21 23 42 43 44 45 26 28 30 27 29 31 48 49 32 50 33 51 34 52 35 53 36 37 36 54 37 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.7143 1.7143 1.7127 1.7127 1.4576 1.4576 1.733 1.733 1.3586 1.4213 1.0252 1.3586 1.4213 1.0252 1.3093 1.3092 1.3998 1.3983 1.3998 1.3983 1.3917 1.0963 1.3917 1.0963 1.3929 1.0977 1.3929 1.0977 1.4101 1.4142 1.41 1.4142 1.0908 1.0908 1.0863 1.0863 1.4748 1.4053 1.4088 1.4748 1.4053 1.4088 1.0992 1.0992 1.3958 1.0939 1.3958 1.0939 1.3952 1.0899 1.3952 1.0899 1.3999 1.3999 1.3986 1.0914 1.3986 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">6 6 6 7 7 12 10 10 18 11 11 19 8 9 5 5 14 5 5 15 12 12 20 13 13 21 12 12 22 13 13 23 8 8 20 9 9 21 14 14 18 15 15 19 16 16 18 17 17 19 26 26 28 27 27 29 10 10 24 11 11 25 24 24 32 25 25 33 24 24 34 25 25 35 1 1 28 2 2 29 30 30 36 31 31 37 3 3 32 4 4 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">5 5 5 5 5 5 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">7 12 13 12 13 13 18 46 46 19 47 47 26 27 14 16 16 15 17 17 20 38 38 21 39 39 22 40 40 23 41 41 20 22 22 21 23 23 18 42 42 19 43 43 18 44 44 19 45 45 28 30 30 29 31 31 24 48 48 25 49 49 32 50 50 33 51 51 34 52 52 35 53 53 28 36 36 29 37 37 36 54 54 37 55 55 32 34 34 33 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">120.0677 108.2005 107.5366 107.5365 108.2005 104.2001 118.864 122.4042 118.6984 118.864 122.4045 118.6982 119.4378 119.4379 120.2551 119.8979 119.8224 120.2549 119.8978 119.8227 120.7321 119.9381 119.3258 120.732 119.9383 119.3258 120.7477 119.8394 119.4097 120.7475 119.8398 119.4096 122.5865 116.8176 120.5959 122.5864 116.8174 120.5962 119.1029 120.6386 120.2551 119.1028 120.6385 120.2554 118.9743 119.8072 121.2168 118.9743 119.8071 121.217 121.6699 118.5526 119.7761 121.6699 118.5525 119.7762 118.7569 125.9647 115.2777 118.7564 125.9655 115.2774 119.3767 120.3557 120.2672 119.3765 120.356 120.2671 120.5053 120.1636 119.3304 120.5053 120.1636 119.3304 119.5087 119.8429 120.6484 119.5086 119.8429 120.6485 119.4946 120.5084 119.997 119.4945 120.5085 119.9971 120.0997 119.7016 120.1988 120.0997 119.7014 120.1989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">6 6 7 7 13 13 6 6 7 7 12 12 18 46 10 10 46 46 19 47 11 11 47 47 8 8 9 9 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 8 8 22 22 8 8 20 20 9 9 23 23 9 9 21 21 28 28 30 30 26 26 30 30 26 26 28 28 29 29 31 31 27 27 31 31 27 27 29 29 24 24 50 50 25 25 51 51 24 24 52 52 25 25 53 53 1 1 28 28 2 2 29 29 30 30 54 54 31 31 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">12 12 12 12 12 12 13 13 13 13 13 13 10 10 18 18 18 18 11 11 19 19 19 19 26 26 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 28 28 28 28 30 30 30 30 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 36 36 36 36 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">14 16 14 16 14 16 15 17 15 17 15 17 26 26 20 22 20 22 27 27 21 23 21 23 24 48 25 49 20 38 20 38 22 40 22 40 21 39 21 39 23 41 23 41 18 42 18 42 19 43 19 43 18 44 18 44 19 45 19 45 14 42 14 42 16 44 16 44 15 43 15 43 17 45 17 45 10 48 10 48 32 50 32 50 34 52 34 52 11 49 11 49 33 51 33 51 35 53 35 53 1 36 1 36 2 37 2 37 36 54 36 54 37 55 37 55 3 34 3 34 4 35 4 35 3 32 3 32 4 33 4 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">29.1654 -149.0252 160.2378 -17.9528 -85.0632 96.7462 160.2328 -17.9585 29.1603 -149.031 -85.0682 96.7405 -178.2359 -0.367 1.0671 -178.9831 -176.8818 3.0681 -178.2384 -0.3655 1.0551 -178.9944 -176.8975 3.053 -179.4527 0.8782 -179.4542 0.8776 -179.9905 -0.7208 -1.7985 177.4711 179.9054 0.5512 1.707 -177.6473 -179.9932 -0.7238 -1.8005 177.4689 179.908 0.5544 1.7088 -177.6448 0.7521 -179.9085 -178.522 0.8174 0.7523 -179.9092 -178.5215 0.817 -0.5743 179.8842 178.7828 -0.7587 -0.5742 179.8856 178.7822 -0.7581 -179.6613 0.9967 0.3907 -178.9513 179.5698 -0.8954 -0.4793 179.0555 -179.6588 1.0 0.3925 -178.9487 179.5673 -0.8992 -0.4812 179.0524 17.2952 -163.0011 -163.134 16.5697 179.5589 -0.6698 -0.0067 179.7646 -179.6459 0.6602 -0.0667 -179.7607 17.3001 -162.9969 -163.1293 16.5737 179.5588 -0.67 -0.0067 179.7645 -179.6459 0.6604 -0.067 -179.7606 -179.927 0.0193 0.3015 -179.7522 -179.9269 0.0194 0.3017 -179.752 0.1266 -179.8409 179.8231 -0.1443 0.1268 -179.8407 179.823 -0.1445 0.0132 179.9872 -179.9329 0.0411 0.0132 179.9871 -179.933 0.041 179.8604 -0.1137 -0.172 179.8539 179.8603 -0.1137 -0.172 179.854</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">292</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 38781 NPrTT= 193336 LenC2= 22132 LenP2D= 63773.</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= 446 RedAO= T EigKep= 5.21D-04 NBF= 446</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 292</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="159">0.00104 0.00769 0.01099 0.01257 0.01410 0.01424 0.01558 0.01564 0.01722 0.01724 0.01761 0.01775 0.01800 0.01809 0.01826 0.01844 0.01958 0.01963 0.01977 0.02004 0.02012 0.02037 0.02052 0.02059 0.02060 0.02075 0.02076 0.02079 0.02092 0.02098 0.02102 0.02105 0.02108 0.02113 0.02114 0.02117 0.02120 0.02121 0.02122 0.02126 0.02131 0.02132 0.02148 0.02150 0.02150 0.02157 0.02523 0.02636 0.02923 0.04232 0.10218 0.10784 0.13215 0.13396 0.15765 0.15816 0.15992 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16016 0.16143 0.16210 0.18664 0.21721 0.21992 0.21998 0.22000 0.22001 0.22031 0.22233 0.22374 0.22487 0.22986 0.23215 0.23483 0.23678 0.23987 0.24455 0.24611 0.24628 0.24726 0.24958 0.24998 0.25000 0.25000 0.25000 0.25001 0.25003 0.25081 0.25187 0.25427 0.25884 0.27575 0.32196 0.33770 0.33810 0.33936 0.33937 0.34085 0.34089 0.34228 0.34298 0.34366 0.34405 0.34406 0.34652 0.34658 0.34720 0.34720 0.34824 0.34889 0.35167 0.35248 0.35347 0.36378 0.40532 0.40744 0.40967 0.41413 0.41711 0.41768 0.41784 0.41877 0.42128 0.42261 0.42285 0.43523 0.43560 0.44482 0.44658 0.44813 0.44824 0.45012 0.45266 0.45378 0.45904 0.45957 0.46044 0.46076 0.46379 0.46700 0.46927 0.46989 0.52195 0.53226 0.54219 0.64688 0.64953 0.92644</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01905175D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00161030 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="282">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</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">0.000019 0.000004 0.008597 0.001610</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">-2.429784e-08</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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 4 5 5 5 5 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 27 28 28 29 29 30 30 31 31 32 33 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">32 33 36 37 6 7 12 13 10 18 46 11 19 47 26 27 14 16 15 17 20 38 21 39 22 40 23 41 20 22 21 23 42 43 44 45 26 28 30 27 29 31 48 49 32 50 33 51 34 52 35 53 36 37 36 54 37 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.812 1.812 1.8083 1.8083 1.64 1.64 1.8863 1.8863 1.3681 1.4063 1.0306 1.3681 1.4063 1.0306 1.3202 1.3202 1.4056 1.4047 1.4056 1.4047 1.407 1.0951 1.407 1.0951 1.4073 1.0949 1.4073 1.0949 1.4229 1.4235 1.4229 1.4235 1.0918 1.0918 1.0968 1.0968 1.4648 1.4238 1.4225 1.4648 1.4238 1.4225 1.1082 1.1082 1.4025 1.0931 1.4025 1.0931 1.4084 1.096 1.4084 1.096 1.4156 1.4156 1.4104 1.0937 1.4104 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">6 6 6 7 7 12 10 10 18 11 11 19 8 9 5 5 14 5 5 15 12 12 20 13 13 21 12 12 22 13 13 23 8 8 20 9 9 21 14 14 18 15 15 19 16 16 18 17 17 19 26 26 28 27 27 29 10 10 24 11 11 25 24 24 32 25 25 33 24 24 34 25 25 35 1 1 28 2 2 29 30 30 36 31 31 37 3 3 32 4 4 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">5 5 5 5 5 5 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">7 12 13 12 13 13 18 46 46 19 47 47 26 27 14 16 16 15 17 17 20 38 38 21 39 39 22 40 40 23 41 41 20 22 22 21 23 23 18 42 42 19 43 43 18 44 44 19 45 45 28 30 30 29 31 31 24 48 48 25 49 49 32 50 50 33 51 51 34 52 52 35 53 53 28 36 36 29 37 37 36 54 54 37 55 55 32 34 34 33 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">123.6962 106.6941 106.249 106.2501 106.6949 106.1209 121.103 120.5797 118.3167 121.103 120.5797 118.3167 118.5216 118.5218 118.7853 118.1671 122.9573 118.7861 118.166 122.9575 118.7465 120.1058 121.1245 118.7463 120.1057 121.1248 118.2792 120.1069 121.5911 118.2792 120.1063 121.5917 121.1522 118.4927 120.3514 121.1522 118.4925 120.3515 119.5886 121.2494 119.159 119.5886 121.2494 119.1591 120.0474 119.7368 120.2141 120.0473 119.7369 120.2142 121.5243 119.682 118.7937 121.5242 119.6822 118.7936 121.2111 121.9922 116.7967 121.2108 121.9923 116.7969 120.2203 119.369 120.4108 120.2203 119.3691 120.4106 120.7365 119.9814 119.2821 120.7365 119.9814 119.2821 118.5491 120.8588 120.592 118.5491 120.8589 120.5921 119.9548 120.7788 119.2663 119.9548 120.7788 119.2664 121.4375 118.8598 119.7027 121.4373 118.86 119.7026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">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 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">6 6 7 7 13 13 6 6 7 7 12 12 18 46 10 10 46 46 19 47 11 11 47 47 8 8 9 9 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 8 8 22 22 8 8 20 20 9 9 23 23 9 9 21 21 28 28 30 30 26 26 30 30 26 26 28 28 29 29 31 31 27 27 31 31 27 27 29 29 24 24 50 50 25 25 51 51 24 24 52 52 25 25 53 53 1 1 28 28 2 2 29 29 30 30 54 54 31 31 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">12 12 12 12 12 12 13 13 13 13 13 13 10 10 18 18 18 18 11 11 19 19 19 19 26 26 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 28 28 28 28 30 30 30 30 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 36 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">14 16 14 16 14 16 15 17 15 17 15 17 26 26 20 22 20 22 27 27 21 23 21 23 24 48 25 49 20 38 20 38 22 40 22 40 21 39 21 39 23 41 23 41 18 42 18 42 19 43 19 43 18 44 18 44 19 45 19 45 14 42 14 42 16 44 16 44 15 43 15 43 17 45 17 45 10 48 10 48 32 50 32 50 34 52 34 52 11 49 11 49 33 51 33 51 35 53 35 53 1 36 1 36 2 37 2 37 36 54 36 54 37 55 37 55 3 34 3 34 4 35 4 35 3 32 3 32 4 33 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">23.3186 -153.3294 157.0056 -19.6424 -89.6834 93.6686 157.0125 -19.6342 23.3257 -153.3209 -89.6778 93.6756 -179.4751 0.2339 1.2085 -179.4923 -178.5069 0.7922 -179.475 0.2345 1.2148 -179.4872 -178.501 0.7969 -179.7314 0.2753 -179.7121 0.2718 -178.3653 -0.0974 -1.8872 176.3807 178.2896 -0.0026 1.791 -176.5012 -178.3619 -0.0945 -1.8854 176.382 178.2864 -0.0062 1.7892 -176.5034 0.5737 179.9495 -177.6759 1.6999 0.5735 179.9485 -177.6756 1.6994 -0.3942 -179.9322 177.8714 -1.6666 -0.394 -179.932 177.872 -1.666 -179.9678 0.6433 0.746 -178.6429 179.8562 -0.6081 -0.8388 178.6969 -179.9703 0.6416 0.7447 -178.6434 179.8587 -0.6056 -0.8375 178.6982 0.5414 -179.465 -179.519 0.4746 179.9283 -0.0387 -0.0118 -179.9788 -179.9801 0.0686 -0.0389 -179.9902 0.5342 -179.4505 -179.527 0.4883 179.9285 -0.0395 -0.0108 -179.9788 -179.9808 0.0688 -0.0403 -179.9908 -179.9276 0.0369 0.039 -179.9965 -179.9276 0.0368 0.0401 -179.9955 0.0645 -179.9094 -179.9838 0.0422 0.0654 -179.9092 -179.9838 0.0416 -0.0483 179.9523 179.988 -0.0114 -0.0486 179.9517 179.9878 -0.0119 179.9614 -0.0392 -0.0642 179.9352 179.9612 -0.039 -0.0638</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.555626"
                                 y3="2.350761"
                                 z3="-2.974792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.551368"
                                 y3="2.359995"
                                 z3="2.977141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="10.164367"
                                 y3="3.506028"
                                 z3="-1.73238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-10.15801"
                                 y3="3.520811"
                                 z3="1.73549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-0.002789"
                                 y3="-3.956928"
                                 z3="-0.001478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.541149"
                                 y3="-4.684951"
                                 z3="-1.141029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.547964"
                                 y3="-4.684967"
                                 z3="1.137471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.191708"
                                 y3="-0.323201"
                                 z3="2.132989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.190961"
                                 y3="-0.314128"
                                 z3="-2.132881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.123773"
                                 y3="0.230025"
                                 z3="1.313803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.122257"
                                 y3="0.239773"
                                 z3="-1.31328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.227091"
                                 y3="-2.893674"
                                 z3="0.598634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.23086"
                                 y3="-2.891085"
                                 z3="-0.600708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.198492"
                                 y3="-2.378799"
                                 z3="-0.267745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.201442"
                                 y3="-2.375363"
                                 z3="0.266081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.272352"
                                 y3="-2.578498"
                                 z3="1.960169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.27551"
                                 y3="-2.574611"
                                 z3="-1.961961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.216846"
                                 y3="-1.19347"
                                 z3="1.574013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.21765"
                                 y3="-1.186609"
                                 z3="-1.57465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.190781"
                                 y3="-1.524317"
                                 z3="0.203572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.192245"
                                 y3="-1.51876"
                                 z3="-0.204515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.25426"
                                 y3="-1.727488"
                                 z3="2.461855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.255937"
                                 y3="-1.721473"
                                 z3="-2.462928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.044992"
                                 y3="1.608067"
                                 z3="0.917425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.041247"
                                 y3="1.62059"
                                 z3="-0.915771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.048027"
                                 y3="1.005654"
                                 z3="1.822026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.045097"
                                 y3="1.017516"
                                 z3="-1.820839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.836107"
                                 y3="1.675767"
                                 z3="-0.470649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.832498"
                                 y3="1.68648"
                                 z3="0.472412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.228199"
                                 y3="2.133121"
                                 z3="1.473293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.223499"
                                 y3="2.148156"
                                 z3="-1.471293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.807789"
                                 y3="2.264685"
                                 z3="-1.281375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.803369"
                                 y3="2.27612"
                                 z3="1.283588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="9.195427"
                                 y3="2.718874"
                                 z3="0.656067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.189923"
                                 y3="2.734613"
                                 z3="-0.653618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="8.982149"
                                 y3="2.784888"
                                 z3="-0.724612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-8.976783"
                                 y3="2.798818"
                                 z3="0.727168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.189266"
                                 y3="-2.657878"
                                 z3="-1.327938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.192768"
                                 y3="-2.65544"
                                 z3="1.326016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.533781"
                                 y3="-3.013024"
                                 z3="2.646239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.537659"
                                 y3="-3.009788"
                                 z3="-2.648388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.946153"
                                 y3="-1.122788"
                                 z3="-0.473221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.946985"
                                 y3="-1.116583"
                                 z3="0.472596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.273997"
                                 y3="-1.491463"
                                 z3="3.52198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.27523"
                                 y3="-1.484479"
                                 z3="-3.522844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.184594"
                                 y3="-0.161432"
                                 z3="3.145291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.18335"
                                 y3="-0.15125"
                                 z3="-3.1450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.165463"
                                 y3="1.258737"
                                 z3="2.885239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.161895"
                                 y3="1.271976"
                                 z3="-2.883789">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.922567"
                                 y3="1.267622"
                                 z3="-0.912774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.919705"
                                 y3="1.276383"
                                 z3="0.91427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.398458"
                                 y3="2.080492"
                                 z3="2.548527">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.393651"
                                 y3="2.096941"
                                 z3="-2.546612">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="10.113254"
                                 y3="3.123335"
                                 z3="1.086364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.107015"
                                 y3="3.14102"
                                 z3="-1.083648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                        </bondArray>
                        <formula concise="C26H18Cl4N4O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">574.1808</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H18Cl4N4O2S/c27-23-11-1-17(13-25(23)29)15-31-33-19-3-7-21(8-4-19)37(35,36)22-9-5-20(6-10-22)34-32-16-18-2-12-24(28)26(30)14-18/h1-16,33-34H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,20,22,21,23,14,16,15,17,34,35,28,29,26,27,24,25,18,19,12,13,36,37,32,33,3,4,1,2,10,11,8,9,6,7,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2,32.2,35.1,36.1/rA:55ClClClClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s5;s5;s12;s13;s12;s13;s8;s9;s14s18;s15s19;s16s18;s17s19;;;s10s24;s11s25;s24;s25;s24;s25;s1s28;s2s29;s30;s31;s3s32s34;s4s33s35;s14;s15;s16;s17;s20;s21;s22;s23;s8;s9;s26;s27;s28;s29;s30;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0926175 0.0196283 0.0180030</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="295">-0.09845 -0.09453 -0.06343 -0.06290 -0.05984 -0.05819 -0.05089 -0.04030 -0.01806 -0.01682 -0.01098 -0.01080 0.02861 0.02914 0.03877 0.05019 0.05026 0.05998 0.06338 0.07074 0.07938 0.07972 0.08756 0.09002 0.09078 0.09601 0.10452 0.10547 0.10692 0.11171 0.11174 0.12037 0.12735 0.12908 0.13319 0.13752 0.14736 0.14804 0.15603 0.16115 0.16286 0.16951 0.17783 0.18410 0.18745 0.19578 0.19786 0.19923 0.20497 0.20511 0.20774 0.20887 0.21937 0.22205 0.22281 0.23771 0.24229 0.24274 0.24760 0.25568 0.26406 0.27142 0.27476 0.27656 0.27827 0.28010 0.29366 0.30105 0.30961 0.31016 0.31291 0.31450 0.31603 0.31634 0.32266 0.32330 0.32613 0.32781 0.32880 0.33310 0.33579 0.33645 0.34241 0.34294 0.34375 0.34583 0.34924 0.35595 0.36015 0.36027 0.36254 0.36361 0.36764 0.37257 0.37403 0.37426 0.38187 0.38220 0.38441 0.38697 0.38772 0.39003 0.39319 0.39700 0.39771 0.40464 0.40592 0.40599 0.41227 0.41380 0.41478 0.41613 0.42307 0.42367 0.43560 0.43590 0.44284 0.44419 0.45694 0.46172 0.46583 0.47197 0.48251 0.48953 0.49243 0.50210 0.50335 0.50784 0.51108 0.51489 0.51716 0.52126 0.53502 0.53972 0.54420 0.56063 0.56141 0.57964 0.58589 0.59910 0.60506 0.61000 0.61051 0.61573 0.61920 0.62253 0.62263 0.62438 0.62781 0.63350 0.63490 0.63777 0.64064 0.64969 0.65011 0.65503 0.65610 0.67566 0.67710 0.68939 0.69153 0.70855 0.71155 0.71182 0.71629 0.71668 0.72198 0.72493 0.73535 0.73625 0.74718 0.77730 0.78327 0.78528 0.78854 0.81640 0.82023 0.83407 0.83558 0.84325 0.84827 0.85797 0.86685 0.87808 0.87952 0.90064 0.91001 0.91044 0.91264 0.91714 0.91941 0.92398 0.94127 0.94450 0.95541 0.95550 0.96856 0.97746 0.97988 0.98181 1.01255 1.01445 1.02084 1.02580 1.03769 1.04142 1.06260 1.08447 1.08797 1.09390 1.10005 1.11281 1.11840 1.11943 1.14030 1.14302 1.17645 1.17676 1.18246 1.18347 1.21000 1.21343 1.23768 1.25722 1.29218 1.29502 1.35379 1.35759 1.40756 1.41622 1.41926 1.42517 1.45842 1.47328 1.52263 1.53397 1.54299 1.64936 5.10185 5.13072 5.26383 5.84173 5.84173 5.84942 5.84942 5.87897 5.87897 5.88177 5.88177 5.90980 5.90981 5.94496 5.94496 7.52675 8.77061 8.77065 8.95590 8.95591 22.24288 22.24530 22.24882 22.30120 22.49119 22.49120 22.52552 22.54499 22.54656 22.55367 22.55531 22.55604 22.58689 22.58737 22.61452 22.64460 22.64464 22.65370 22.68737 22.68794 22.70755 22.70900 22.76188 22.77550 22.77883 22.79565 31.43605 31.43656 31.53488 31.53514 41.54780 41.55441 191.81767 217.67868 217.67870 217.88443 217.88443</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="446">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446</array>
                     <array dataType="xsd:string"
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                                 y3="-1.45401"
                                 z3="0.161276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.416187"
                                 y3="-1.448475"
                                 z3="-0.162397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.456483"
                                 y3="-1.53278"
                                 z3="2.435836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.458153"
                                 y3="-1.526765"
                                 z3="-2.437078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.501551"
                                 y3="1.514104"
                                 z3="0.904383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.498135"
                                 y3="1.527012"
                                 z3="-0.902625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.423328"
                                 y3="0.967767"
                                 z3="1.731803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.421092"
                                 y3="0.979303"
                                 z3="-1.730676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.563267"
                                 y3="1.266789"
                                 z3="-0.496444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.559913"
                                 y3="1.27892"
                                 z3="0.49806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.514464"
                                 y3="2.312445"
                                 z3="1.504456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.509795"
                                 y3="2.327523"
                                 z3="-1.501921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.607332"
                                 y3="1.804811"
                                 z3="-1.26295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.60283"
                                 y3="1.818284"
                                 z3="1.265184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="9.561115"
                                 y3="2.849225"
                                 z3="0.729904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.555304"
                                 y3="2.865639"
                                 z3="-0.726752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="9.611349"
                                 y3="2.597786"
                                 z3="-0.657014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-9.605616"
                                 y3="2.613401"
                                 z3="0.660019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.329317"
                                 y3="-2.606744"
                                 z3="-1.343556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.33245"
                                 y3="-2.604193"
                                 z3="1.34138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.643139"
                                 y3="-2.740883"
                                 z3="2.650342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.646683"
                                 y3="-2.737486"
                                 z3="-2.652713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.204789"
                                 y3="-1.111184"
                                 z3="-0.509797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.205647"
                                 y3="-1.105005"
                                 z3="0.509015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.50347"
                                 y3="-1.257844"
                                 z3="3.49662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.504762"
                                 y3="-1.250829"
                                 z3="-3.497619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.490699"
                                 y3="-0.033779"
                                 z3="3.03593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.490161"
                                 y3="-0.024224"
                                 z3="-3.035798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.446844"
                                 y3="1.216873"
                                 z3="2.811436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.444314"
                                 y3="1.229333"
                                 z3="-2.810101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.789563"
                                 y3="0.654822"
                                 z3="-0.967393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.787168"
                                 y3="0.665287"
                                 z3="0.968416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.486057"
                                 y3="2.515018"
                                 z3="2.581174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.481315"
                                 y3="2.530735"
                                 z3="-2.578516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="10.341078"
                                 y3="3.461913"
                                 z3="1.190812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.334307"
                                 y3="3.479995"
                                 z3="-1.187062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                        </bondArray>
                        <formula concise="C26H18Cl4N4O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">574.1808</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H18Cl4N4O2S/c27-23-11-1-17(13-25(23)29)15-31-33-19-3-7-21(8-4-19)37(35,36)22-9-5-20(6-10-22)34-32-16-18-2-12-24(28)26(30)14-18/h1-16,33-34H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,20,22,21,23,14,16,15,17,34,35,28,29,26,27,24,25,18,19,12,13,36,37,32,33,3,4,1,2,10,11,8,9,6,7,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2,32.2,35.1,36.1/rA:55ClClClClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s5;s5;s12;s13;s12;s13;s8;s9;s14s18;s15s19;s16s18;s17s19;;;s10s24;s11s25;s24;s25;s24;s25;s1s28;s2s29;s30;s31;s3s32s34;s4s33s35;s14;s15;s16;s17;s20;s21;s22;s23;s8;s9;s26;s27;s28;s29;s30;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1031787 0.0168956 0.0159261</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= 336 339 339 339 340 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 38781 NPrTT= 193336 LenC2= 21253 LenP2D= 61385.</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= 446 RedAO= T EigKep= 5.88D-04 NBF= 446</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 327 327 327 327 327 MxSgAt= 55 MxSgA2= 55.</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">-3605.96763514815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3605.95562955785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012005590298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.59843162685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.642802068999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.53025006488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068181561970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.78637609909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256126034217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80429500664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017918907545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80673652307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002441516429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80742910429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000692581224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80753098140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101877104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80768334679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152365392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80771721480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033868008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80770750064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009714156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80771925487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011754225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80771960972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000354851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80771961958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80771962009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.80771962030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</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">-3606.80771962</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.596937952367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.679853720581e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.447824474456e+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=      620760 IEndB=      620760 NGot=   402653184 MDV=   402248427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402248427 LenY=   402049065</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">2.45955945e-03 2.48946235e+00 1.06682477e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">17 17 17 17 16 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010426754 0.000858120 -0.047374294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010419944 0.000790682 0.047376562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035753043 0.021260329 -0.025413791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035722323 0.021291943 0.025429624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079104 0.095614178 0.000037781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067255162 -0.088340925 -0.141047497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067406904 -0.088343800 0.140974035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011546595 -0.012063080 -0.012712378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011526460 -0.012096591 0.012702366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002231662 0.000632724 0.001405429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002233443 0.000632299 -0.001405147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041105115 0.035215983 0.019061552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041040238 0.035298974 -0.019030648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001288207 -0.003213178 -0.013594878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001279663 -0.003228137 0.013592854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012266259 -0.005071554 0.012675487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012256675 -0.005078903 -0.012678132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009906921 0.012435412 0.018026625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009884837 0.012471751 -0.018017058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007948607 0.004870951 -0.002926396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007940435 0.004878024 0.002930479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001439715 -0.001045001 -0.005070126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001441318 -0.001047613 0.005069574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010570442 -0.005803770 0.014318195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010565139 -0.005805979 -0.014322418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012849746 0.006940905 -0.011675149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012844324 0.006949933 0.011685888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003809238 -0.002774342 -0.004679518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003801490 -0.002784873 0.004675666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666743 0.002124248 0.005756792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001662531 0.002133770 -0.005754045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002372496 -0.005494075 0.029207645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002369488 -0.005467876 -0.029212918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004729653 0.001574581 0.005850923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004724715 0.001587843 -0.005850079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014671625 -0.009979180 0.019830812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014657977 -0.009981674 -0.019838889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000564625 -0.000961076 0.000512102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565209 -0.000960920 -0.000513325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215290 -0.000842530 -0.002154425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000214166 -0.000844620 0.002153807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001184417 0.000927363 0.001272038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001183116 0.000931626 -0.001270862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001046787 0.002107488 0.006155264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001042779 0.002115754 -0.006153977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502333 0.001185943 0.003233706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501439 0.001189273 -0.003233939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003209689 -0.003259291 0.005996950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003205618 -0.003258308 -0.006002805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115815 0.000325257 0.001293064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114554 0.000326680 -0.001292750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115008 -0.000328706 0.004043987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114633 -0.000324306 -0.004044399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001715405 0.000863079 -0.000425904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001714066 0.000865191 0.000426538</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.141047497</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024392084</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90182334324</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90189786250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074519258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90190412828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006265780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90201372173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109593454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90203410182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020380091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90201573885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018362970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90203653951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020800660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90203736989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000830376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90203737344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90203737402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90203737424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90203737428</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">-3606.90203737</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.594079077192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.653034579963e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.315631799077e+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=      620760 IEndB=      620760 NGot=   402653184 MDV=   402248427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402248427 LenY=   402049065</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="446">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446</array>
                     <array dataType="xsd:string" dictRef="x:label" size="446">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V 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="446">-100.719976 -100.719975 -100.717462 -100.717461 -88.285604 -18.751359 -18.751358 -14.088945 -14.088944 -14.067722 -14.067722 -9.990533 -9.990532 -9.989905 -9.989905 -9.981399 -9.981397 -9.963386 -9.963385 -9.952046 -9.952029 -9.950607 -9.950607 -9.941848 -9.941847 -9.938294 -9.938294 -9.938004 -9.938002 -9.937120 -9.937120 -9.936425 -9.936423 -9.935814 -9.935812 -9.927586 -9.927584 -9.198887 -9.198887 -9.196387 -9.196387 -7.877471 -7.024977 -7.024977 -7.022525 -7.022524 -7.010913 -7.010913 -7.010203 -7.010202 -7.008359 -7.008359 -7.007714 -7.007713 -5.897316 -5.895379 -5.894617 -0.971358 -0.971357 -0.956049 -0.865404 -0.845313 -0.845310 -0.830747 -0.830737 -0.795968 -0.794788 -0.788959 -0.788868 -0.775489 -0.774419 -0.720325 -0.712927 -0.707392 -0.706839 -0.697985 -0.694339 -0.690674 -0.681365 -0.639404 -0.621953 -0.617522 -0.593534 -0.589164 -0.585338 -0.575752 -0.565119 -0.550949 -0.550083 -0.547927 -0.516157 -0.515967 -0.507915 -0.506734 -0.487968 -0.476861 -0.473872 -0.446019 -0.443492 -0.440293 -0.434116 -0.431715 -0.430445 -0.426981 -0.421334 -0.419688 -0.411909 -0.411558 -0.408723 -0.408391 -0.405631 -0.405481 -0.403678 -0.402034 -0.383604 -0.383270 -0.380446 -0.376280 -0.372868 -0.357463 -0.357080 -0.351910 -0.349824 -0.345072 -0.345019 -0.334086 -0.333502 -0.320333 -0.317990 -0.309125 -0.309116 -0.291448 -0.291448 -0.284211 -0.279856 -0.272662 -0.272654 -0.263416 -0.263353 -0.255019 -0.253947 -0.249057 -0.247449 -0.241351 -0.239696 -0.239008 -0.229118 -0.228498 -0.224919 -0.200877 -0.195463 -0.107319 -0.104781 -0.071577 -0.067854 -0.067003 -0.066391 -0.059381 -0.053582 -0.052277 -0.052274 -0.048674 -0.022177 -0.021181 0.004731 0.005383 0.005390 0.013227 0.015472 0.025680 0.027215 0.071341 0.071885 0.076946 0.076947 0.078233 0.082848 0.086385 0.094357 0.098471 0.099366 0.101618 0.105403 0.119874 0.121851 0.126605 0.131298 0.139003 0.139715 0.153823 0.156371 0.160690 0.163426 0.169003 0.175951 0.181837 0.188771 0.191516 0.194536 0.196267 0.198616 0.203002 0.204276 0.214233 0.215839 0.218056 0.235517 0.238475 0.238890 0.246677 0.253121 0.258672 0.263062 0.266242 0.268131 0.274509 0.278429 0.289645 0.295645 0.301544 0.305248 0.305317 0.306216 0.308830 0.309699 0.311242 0.312553 0.319358 0.319434 0.321293 0.324957 0.327075 0.333674 0.336731 0.338637 0.341814 0.343804 0.346639 0.351635 0.353376 0.355647 0.357239 0.358632 0.362087 0.363593 0.370798 0.372305 0.374662 0.376195 0.378767 0.379931 0.381212 0.382036 0.386853 0.388397 0.390379 0.394373 0.400903 0.401213 0.405866 0.407904 0.411158 0.411482 0.412470 0.413202 0.423269 0.429051 0.431170 0.432990 0.445281 0.449545 0.458594 0.465516 0.471319 0.483590 0.484377 0.487045 0.488124 0.490579 0.500178 0.504179 0.514200 0.514713 0.526954 0.536287 0.538552 0.555005 0.560428 0.573926 0.576977 0.586935 0.588664 0.591852 0.593755 0.595277 0.595648 0.599722 0.608442 0.608798 0.618806 0.619482 0.621627 0.635957 0.637411 0.637943 0.641745 0.657054 0.657172 0.667966 0.668616 0.677134 0.679870 0.694550 0.701048 0.705008 0.708694 0.708725 0.713420 0.716728 0.734389 0.735487 0.742620 0.761961 0.773119 0.780010 0.785652 0.791145 0.803007 0.812716 0.820261 0.830567 0.831646 0.858949 0.861563 0.878663 0.878744 0.890870 0.896473 0.898331 0.907220 0.911189 0.912182 0.921352 0.935255 0.941504 0.944528 0.951807 0.958345 0.965139 0.967273 0.974964 1.003941 1.006437 1.017297 1.019060 1.030989 1.031902 1.046629 1.070026 1.086402 1.095114 1.101964 1.102044 1.104511 1.113111 1.138155 1.140390 1.172981 1.173613 1.174206 1.175477 1.204136 1.205350 1.241437 1.242290 1.300180 1.302456 1.321444 1.344854 1.396038 1.406461 1.410137 1.418427 1.446917 1.452431 1.464515 1.519445 1.538223 1.555228 5.072537 5.124529 5.186313 5.843429 5.843429 5.845479 5.845480 5.879944 5.879944 5.884916 5.884917 5.908532 5.908534 5.944967 5.944967 7.473635 8.735012 8.735049 8.894859 8.894863 22.234246 22.236225 22.241040 22.274025 22.477892 22.477905 22.507825 22.532749 22.535268 22.538053 22.549671 22.551438 22.578705 22.578957 22.601160 22.622786 22.634777 22.634881 22.674451 22.674653 22.687913 22.693589 22.742655 22.751409 22.755428 22.766625 31.435229 31.436054 31.526756 31.526795 41.451683 41.457499 191.733652 217.630561 217.630588 217.807742 217.807747</array>
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         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl Cl Cl Cl S 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 C C C C C C H H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="446">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="446">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="446">0.74384 1.22400 0.97484 1.00991 1.09275 0.92302 1.80342 1.80202 1.78186 0.22722 0.22758 0.22893 0.93257 0.91185 0.65773 0.95918 0.94966 0.56145 0.74384 1.22400 0.97484 1.00991 1.09275 0.92302 1.80342 1.80202 1.78187 0.22722 0.22758 0.22893 0.93253 0.91182 0.65780 0.95921 0.94954 0.56156 0.74384 1.22401 0.97482 1.00996 1.09299 0.92161 1.79035 1.79926 1.79770 0.22836 0.22781 0.22747 0.76496 0.87657 0.86172 0.72151 0.89740 0.84105 0.74384 1.22401 0.97482 1.00996 1.09299 0.92161 1.79038 1.79924 1.79768 0.22836 0.22781 0.22747 0.76529 0.87638 0.86158 0.72205 0.89705 0.84086 0.74101 1.22741 0.97765 1.00506 1.12041 0.65957 1.79774 1.79731 1.79677 0.20912 0.20930 0.20794 0.71018 0.70076 0.70964 0.46494 0.49355 0.30354 1.13286 0.85892 0.97791 1.01413 1.19517 1.13853 0.92892 0.47735 0.46099 0.35480 1.13286 0.85892 0.97791 1.01413 1.19498 1.13843 0.92922 0.47723 0.46093 0.35497 1.15912 0.83111 0.82430 0.75790 1.01208 1.12325 0.96510 0.21851 0.35331 0.19096 1.15912 0.83111 0.82430 0.75790 1.01245 1.12287 0.96511 0.21899 0.35281 0.19099 1.15982 0.83019 0.89452 0.76667 0.87011 0.90175 1.11342 0.04001 0.18194 0.22872 1.15982 0.83019 0.89452 0.76667 0.87006 0.90197 1.11325 0.04047 0.18153 0.22866 1.17442 0.81392 0.74239 0.57955 0.83002 0.82849 0.91935 0.07503 0.13942 0.00120 1.17442 0.81392 0.74239 0.57955 0.83011 0.82836 0.91939 0.07548 0.13887 0.00129 1.17439 0.81402 0.75467 0.55042 0.85447 0.80532 0.95100 -0.00185 0.12039 0.18304 1.17439 0.81402 0.75467 0.55041 0.85425 0.80563 0.95091 -0.00141 0.11999 0.18299 1.17439 0.81406 0.75544 0.54126 0.88759 0.80866 0.91629 0.13178 0.12552 0.05519 1.17439 0.81406 0.75544 0.54127 0.88732 0.80894 0.91628 0.13202 0.12509 0.05538 1.17441 0.81411 0.77181 0.28865 0.83131 0.80299 0.93561 -0.01283 0.09833 -0.20571 1.17441 0.81411 0.77181 0.28865 0.83127 0.80303 0.93562 -0.01246 0.09789 -0.20563 1.17433 0.81412 0.75046 0.54132 0.90069 0.82990 0.89913 0.15889 0.18168 0.10075 1.17433 0.81412 0.75046 0.54132 0.90048 0.83012 0.89913 0.15909 0.18137 0.10086 1.17432 0.81414 0.74594 0.54995 0.87101 0.84046 0.92055 0.12525 0.21744 0.15349 1.17432 0.81414 0.74594 0.54995 0.87086 0.84065 0.92050 0.12550 0.21723 0.15345 1.17437 0.81400 0.76089 0.39950 0.87288 0.82591 0.90610 -0.04998 0.06844 -0.27264 1.17437 0.81400 0.76089 0.39950 0.87267 0.82615 0.90607 -0.04936 0.06766 -0.27247 1.17431 0.81417 0.76057 0.51949 0.86109 0.83092 0.92422 0.10442 0.18507 0.22929 1.17431 0.81417 0.76057 0.51949 0.86099 0.83101 0.92422 0.10472 0.18479 0.22926 1.17434 0.81398 0.75108 0.55383 0.88540 0.82993 0.90700 0.14657 0.20031 0.08165 1.17434 0.81398 0.75108 0.55383 0.88513 0.83026 0.90695 0.14671 0.20026 0.08157 1.17437 0.81408 0.75194 0.55285 0.86661 0.81399 0.93429 0.11675 0.18601 0.18501 1.17437 0.81408 0.75194 0.55285 0.86638 0.81425 0.93427 0.11706 0.18566 0.18505 1.17445 0.81391 0.74113 0.67963 0.91166 0.86301 0.77185 0.00933 0.12628 -0.02234 1.17445 0.81391 0.74113 0.67963 0.91149 0.86315 0.77189 0.00990 0.12563 -0.02224 1.17438 0.81409 0.75462 0.51415 0.89573 0.83012 0.89067 0.15557 0.20894 -0.03985 1.17438 0.81409 0.75462 0.51415 0.89544 0.83045 0.89064 0.15572 0.20884 -0.03991 1.17445 0.81397 0.74407 0.65827 0.80694 0.84441 0.89428 0.01691 0.13598 0.01400 1.17445 0.81397 0.74407 0.65827 0.80701 0.84443 0.89419 0.01745 0.13539 0.01406 0.50724 0.21788 0.50724 0.21789 0.50662 0.21330 0.50662 0.21330 0.50970 0.21372 0.50970 0.21372 0.51317 0.25635 0.51317 0.25635 0.49387 0.22528 0.49387 0.22528 0.51317 0.27425 0.51317 0.27425 0.50726 0.20507 0.50726 0.20507 0.51387 0.25229 0.51387 0.25229 0.51054 0.22891 0.51054 0.22891</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl Cl Cl Cl S 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 C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.011842 -0.011842 -0.001366 -0.001367 0.868084 -0.539571 -0.539565 -0.435654 -0.435654 0.012857 0.012857 -0.103784 -0.103785 -0.205867 -0.205859 -0.210181 -0.210177 0.501313 0.501313 -0.351272 -0.351277 -0.412547 -0.412548 0.500511 0.500507 -0.403540 -0.403538 -0.344109 -0.344109 -0.395900 -0.395899 -0.068932 -0.068931 -0.198422 -0.198424 -0.103271 -0.103271 0.274886 0.274876 0.280073 0.280079 0.276580 0.276579 0.230485 0.230486 0.280855 0.280856 0.212581 0.212581 0.287670 0.287671 0.233845 0.233846 0.260556 0.260556</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.90265698e-03 2.82446093e+00 1.26066967e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0048 7.1791 0.0032</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1791</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-263.9397 -297.2531 -219.6227</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0498 74.4818 -0.0949</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6679 -36.9812 40.6491 -0.0498 74.4818 -0.0949</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.6839 125.9773 -0.1634 -0.1499 -14.0602 0.2302 0.0016 -21.8238 -0.2127 147.1044</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-73787.8253 -9867.0673 -3811.6297 26.1769 6425.1125 23.2790 -4.2350 2265.4867 -3.5847 -13015.9524 -11767.4073 -2210.3160 -4.3183 936.1466 7.9395</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-3606.9020374</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.31E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.92E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7269781,-27.4946467,30.2216248,-0.0370384,55.3753782,-0.0705263</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H18Cl4N4O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0019027 2.8244609 0.0012607</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="8.6405513"
                        y3="1.4630518"
                        z3="-3.04210498">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001601 0.000002882 0.000011835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001394 0.000002998 -0.000011799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009309 -0.000005952 0.000005889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009187 -0.000006073 -0.000005780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000032 -0.000028506 0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006207 0.000008654 0.000014909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006192 0.000008837 -0.000015068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000220 -0.000001246 -0.000013621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002135 -0.000004940 0.000013082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000126 -0.000002551 0.000010355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000157 -0.000002304 -0.000010264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004257 0.000005453 0.000002150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004286 0.000005425 -0.000002076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003072 -0.000003067 -0.000000049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003031 -0.000003127 -0.000000141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005247 -0.000002538 0.000008837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004847 -0.000001982 -0.000008893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003713 0.000010594 0.000008972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005223 0.000008863 -0.000009393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000012 0.000001481 -0.000003190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000040 0.000001668 0.000003091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002729 -0.000005036 -0.000004948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002844 -0.000005162 0.000004958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012576 0.000000483 -0.000002027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008017 -0.000006681 0.000000439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007376 -0.000012370 -0.000008191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005588 0.000007605 0.000012717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005255 0.000006196 0.000015435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006525 0.000004220 -0.000015754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004539 0.000006324 0.000003830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005967 0.000004484 -0.000004197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011178 -0.000013320 -0.000028012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011513 -0.000012993 0.000027985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000012324 -0.000009697 0.000003664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000012994 -0.000008692 -0.000003496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000027631 0.000018787 -0.000004940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000027689 0.000018657 0.000004906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000201 0.000001218 -0.000000695</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
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                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">574.1808</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H18Cl4N4O2S/c27-23-11-1-17(13-25(23)29)15-31-33-19-3-7-21(8-4-19)37(35,36)22-9-5-20(6-10-22)34-32-16-18-2-12-24(28)26(30)14-18/h1-16,33-34H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,20,22,21,23,14,16,15,17,34,35,28,29,26,27,24,25,18,19,12,13,36,37,32,33,3,4,1,2,10,11,8,9,6,7,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2,32.2,35.1,36.1/rA:55ClClClClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s5;s5;s12;s13;s12;s13;s8;s9;s14s18;s15s19;s16s18;s17s19;;;s10s24;s11s25;s24;s25;s24;s25;s1s28;s2s29;s30;s31;s3s32s34;s4s33s35;s14;s15;s16;s17;s20;s21;s22;s23;s8;s9;s26;s27;s28;s29;s30;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250916</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H18Cl4N4O2S)]</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">
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                        z3="-3.0421"/>
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                        z3="3.04413"/>
                  <atom elementType="Cl"
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                        x3="10.96773"
                        y3="3.30243"
                        z3="-1.62322"/>
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                        x3="-10.96051"
                        y3="3.3198"
                        z3="1.62704"/>
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                        id="a5"
                        x3="-0.00257"
                        y3="-3.81423"
                        z3="-0.0017"/>
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                        z3="1.32379"/>
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                        y3="-0.26137"
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                        id="a10"
                        x3="5.4732"
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                        z3="1.20808"/>
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                        id="a11"
                        x3="-5.47207"
                        y3="0.22512"
                        z3="-1.20765"/>
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                        x3="1.37753"
                        y3="-2.6820"
                        z3="0.60776"/>
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                        x3="-1.38091"
                        y3="-2.67925"
                        z3="-0.61006"/>
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                        x3="2.36657"
                        y3="-2.27011"
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                        id="a15"
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                        id="a18"
                        x3="3.45755"
                        y3="-1.0764"
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                        id="a19"
                        x3="-3.45847"
                        y3="-1.06963"
                        z3="-1.53329"/>
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                        id="a20"
                        x3="3.41476"
                        y3="-1.45401"
                        z3="0.16128"/>
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                        id="a21"
                        x3="-3.41619"
                        y3="-1.44848"
                        z3="-0.1624"/>
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                        id="a22"
                        x3="2.45648"
                        y3="-1.53278"
                        z3="2.43584"/>
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                        id="a23"
                        x3="-2.45815"
                        y3="-1.52677"
                        z3="-2.43708"/>
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                        x3="7.50155"
                        y3="1.5141"
                        z3="0.90438"/>
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                        x3="-7.49814"
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                        id="a30"
                        x3="8.51446"
                        y3="2.31245"
                        z3="1.50446"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.5098"
                        y3="2.32752"
                        z3="-1.50192"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.60733"
                        y3="1.80481"
                        z3="-1.26295"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-8.60283"
                        y3="1.81828"
                        z3="1.26518"/>
                  <atom elementType="C"
                        id="a34"
                        x3="9.56112"
                        y3="2.84923"
                        z3="0.7299"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-9.5553"
                        y3="2.86564"
                        z3="-0.72675"/>
                  <atom elementType="C"
                        id="a36"
                        x3="9.61135"
                        y3="2.59779"
                        z3="-0.65701"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-9.60562"
                        y3="2.6134"
                        z3="0.66002"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.32932"
                        y3="-2.60674"
                        z3="-1.34356"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.33245"
                        y3="-2.60419"
                        z3="1.34138"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.64314"
                        y3="-2.74088"
                        z3="2.65034"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.64668"
                        y3="-2.73749"
                        z3="-2.65271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.20479"
                        y3="-1.11118"
                        z3="-0.5098"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.20565"
                        y3="-1.10501"
                        z3="0.50902"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.50347"
                        y3="-1.25784"
                        z3="3.49662"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.50476"
                        y3="-1.25083"
                        z3="-3.49762"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.4907"
                        y3="-0.03378"
                        z3="3.03593"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.49016"
                        y3="-0.02422"
                        z3="-3.0358"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.44684"
                        y3="1.21687"
                        z3="2.81144"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.44431"
                        y3="1.22933"
                        z3="-2.8101"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.78956"
                        y3="0.65482"
                        z3="-0.96739"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.78717"
                        y3="0.66529"
                        z3="0.96842"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.48606"
                        y3="2.51502"
                        z3="2.58117"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.48132"
                        y3="2.53073"
                        z3="-2.57852"/>
                  <atom elementType="H"
                        id="a54"
                        x3="10.34108"
                        y3="3.46191"
                        z3="1.19081"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-10.33431"
                        y3="3.4800"
                        z3="-1.18706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
               </bondArray>
               <formula concise="C26H18Cl4N4O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">574.1808</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/C26H18Cl4N4O2S/c27-23-11-1-17(13-25(23)29)15-31-33-19-3-7-21(8-4-19)37(35,36)22-9-5-20(6-10-22)34-32-16-18-2-12-24(28)26(30)14-18/h1-16,33-34H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,20,22,21,23,14,16,15,17,34,35,28,29,26,27,24,25,18,19,12,13,36,37,32,33,3,4,1,2,10,11,8,9,6,7,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2,32.2,35.1,36.1/rA:55ClClClClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s5;s5;s12;s13;s12;s13;s8;s9;s14s18;s15s19;s16s18;s17s19;;;s10s24;s11s25;s24;s25;s24;s25;s1s28;s2s29;s30;s31;s3s32s34;s4s33s35;s14;s15;s16;s17;s20;s21;s22;s23;s8;s9;s26;s27;s28;s29;s30;s31;s34;s35;/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-14705.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=000250916-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250916</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 35 35 35 32 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">3 3 3 3 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000067 0.000023 0.093732 0.023104</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">-7.496579e-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">4013.7329271528</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">446</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1020</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">446</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">151</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">151</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H18Cl4N4O2S</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="8.801596"
                                 y3="-1.296126"
                                 z3="2.533864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-8.800892"
                                 y3="-1.297881"
                                 z3="-2.533686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="11.040513"
                                 y3="-3.138415"
                                 z3="0.982883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-11.040053"
                                 y3="-3.139313"
                                 z3="-0.982049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="0.000034"
                                 y3="3.986487"
                                 z3="-0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.653487"
                                 y3="4.760428"
                                 z3="1.28915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.653326"
                                 y3="4.76009"
                                 z3="-1.290733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.363034"
                                 y3="0.42847"
                                 z3="-2.289308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.363493"
                                 y3="0.430009"
                                 z3="2.289348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.392603"
                                 y3="-0.048653"
                                 z3="-1.525107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.393029"
                                 y3="-0.047419"
                                 z3="1.525295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3413"
                                 y3="2.852679"
                                 z3="-0.688834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.341365"
                                 y3="2.85308"
                                 z3="0.687901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.381417"
                                 y3="2.440556"
                                 z3="0.162119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.381475"
                                 y3="2.440672"
                                 z3="-0.162924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.290912"
                                 y3="2.517286"
                                 z3="-2.051948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.291078"
                                 y3="2.518297"
                                 z3="2.051167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.3625"
                                 y3="1.244709"
                                 z3="-1.732244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.362805"
                                 y3="1.245829"
                                 z3="1.731946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.400117"
                                 y3="1.623256"
                                 z3="-0.361136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.400298"
                                 y3="1.623735"
                                 z3="0.360656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.310789"
                                 y3="1.701338"
                                 z3="-2.575948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.311078"
                                 y3="1.702713"
                                 z3="2.575491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.43417"
                                 y3="-1.348817"
                                 z3="-1.339386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.434493"
                                 y3="-1.347796"
                                 z3="1.339961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.309937"
                                 y3="-0.802111"
                                 z3="-2.102855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.310516"
                                 y3="-0.800455"
                                 z3="2.103354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.577736"
                                 y3="-1.100629"
                                 z3="0.055276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.577712"
                                 y3="-1.100576"
                                 z3="-0.054907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.409688"
                                 y3="-2.148413"
                                 z3="-1.996985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.4101"
                                 y3="-2.147052"
                                 z3="1.997845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.664321"
                                 y3="-1.639031"
                                 z3="0.759923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.664059"
                                 y3="-1.639561"
                                 z3="-0.759474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="9.499325"
                                 y3="-2.68557"
                                 z3="-1.284458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.499502"
                                 y3="-2.684791"
                                 z3="1.285396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="9.630621"
                                 y3="-2.433258"
                                 z3="0.096986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-9.63046"
                                 y3="-2.433426"
                                 z3="-0.096253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.405283"
                                 y3="2.777905"
                                 z3="1.203662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.405238"
                                 y3="2.777539"
                                 z3="-1.204626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.488995"
                                 y3="2.910839"
                                 z3="-2.685114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.489132"
                                 y3="2.912038"
                                 z3="2.68418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.227687"
                                 y3="1.280203"
                                 z3="0.262928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.227875"
                                 y3="1.280492"
                                 z3="-0.263294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.295563"
                                 y3="1.425662"
                                 z3="-3.637471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.295935"
                                 y3="1.427517"
                                 z3="3.63714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.305301"
                                 y3="0.200215"
                                 z3="-3.292677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.305895"
                                 y3="0.202294"
                                 z3="3.292847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.270201"
                                 y3="-1.051949"
                                 z3="-3.181844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.270903"
                                 y3="-1.049752"
                                 z3="3.182471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.833332"
                                 y3="-0.487695"
                                 z3="0.570143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.833239"
                                 y3="-0.48791"
                                 z3="-0.569995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.318326"
                                 y3="-2.351673"
                                 z3="-3.070066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.3190"
                                 y3="-2.349577"
                                 z3="3.071086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="10.250563"
                                 y3="-3.299225"
                                 z3="-1.789666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.250809"
                                 y3="-3.298182"
                                 z3="1.790821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                        </bondArray>
                        <formula concise="C26H18Cl4N4O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">574.1808</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H18Cl4N4O2S/c27-23-11-1-17(13-25(23)29)15-31-33-19-3-7-21(8-4-19)37(35,36)22-9-5-20(6-10-22)34-32-16-18-2-12-24(28)26(30)14-18/h1-16,33-34H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,20,22,21,23,14,16,15,17,34,35,28,29,26,27,24,25,18,19,12,13,36,37,32,33,3,4,1,2,10,11,8,9,6,7,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2,32.2,35.1,36.1/rA:55ClClClClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s8;s9;s5;s5;s12;s13;s12;s13;s8;s9;s14s18;s15s19;s16s18;s17s19;;;s10s24;s11s25;s24;s25;s24;s25;s1s28;s2s29;s30;s31;s3s32s34;s4s33s35;s14;s15;s16;s17;s20;s21;s22;s23;s8;s9;s26;s27;s28;s29;s30;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1031787 0.0168956 0.0159261</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= 38781 NPrTT= 193336 LenC2= 21253 LenP2D= 61385.</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= 446 RedAO= T EigKep= 5.88D-04 NBF= 446</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 327 327 327 327 327 MxSgAt= 55 MxSgA2= 55.</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">-3606.05620319120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3605.63377208122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.422431109975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.45730021857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.823528137344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3605.93259389684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.524706321726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.85986133368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.927267436840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.86445888084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004597547164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.89759051295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033131632110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90150540533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003914892373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90168247616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177070836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90173071752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048241354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90202750287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296785350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90204785573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020352863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90203702665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010829085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90204978473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012758080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90205071667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000931942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90205074626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90205074870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90205074887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3606.90205074879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000075</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">-3606.90205075</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.594079059745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.653034609865e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.315632061005e+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=      621484 IEndB=      621484 NGot=   402653184 MDV=   402247703</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402247703 LenY=   402048341</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 402652184 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= 430000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 2.28D+03 3.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 5.43D+02 3.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 2.15D+00 2.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 3.42D-03 5.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 1.02D-06 8.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 1.56D-10 7.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 3.48D-14 1.76D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 834 with 168 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 518.41 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">800.405 0.014 355.039 43.684 0.043 399.793</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1223.607 0.044 661.529 147.704 0.118 892.739</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">PT13719.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T02:07:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="151">-100.71997 -100.71997 -100.71746 -100.71746 -88.28561 -18.75137 -18.75136 -14.08895 -14.08895 -14.06772 -14.06772 -9.99053 -9.99053 -9.98990 -9.98990 -9.98140 -9.98140 -9.96338 -9.96338 -9.95205 -9.95203 -9.95060 -9.95060 -9.94184 -9.94184 -9.93829 -9.93829 -9.93801 -9.93800 -9.93712 -9.93712 -9.93643 -9.93643 -9.93582 -9.93581 -9.92759 -9.92758 -9.19888 -9.19888 -9.19638 -9.19638 -7.87748 -7.02497 -7.02497 -7.02252 -7.02252 -7.01091 -7.01091 -7.01020 -7.01020 -7.00836 -7.00836 -7.00771 -7.00771 -5.89732 -5.89538 -5.89462 -0.97136 -0.97136 -0.95605 -0.86541 -0.84531 -0.84531 -0.83075 -0.83074 -0.79597 -0.79479 -0.78896 -0.78887 -0.77549 -0.77442 -0.72032 -0.71293 -0.70739 -0.70684 -0.69798 -0.69434 -0.69067 -0.68136 -0.63940 -0.62195 -0.61752 -0.59353 -0.58916 -0.58534 -0.57575 -0.56512 -0.55095 -0.55008 -0.54793 -0.51616 -0.51597 -0.50792 -0.50673 -0.48797 -0.47686 -0.47387 -0.44602 -0.44349 -0.44029 -0.43412 -0.43171 -0.43044 -0.42698 -0.42133 -0.41969 -0.41191 -0.41156 -0.40872 -0.40839 -0.40563 -0.40548 -0.40368 -0.40203 -0.38360 -0.38327 -0.38045 -0.37628 -0.37287 -0.35746 -0.35708 -0.35191 -0.34982 -0.34507 -0.34502 -0.33409 -0.33350 -0.32033 -0.31799 -0.30912 -0.30911 -0.29145 -0.29145 -0.28421 -0.27985 -0.27266 -0.27265 -0.26341 -0.26335 -0.25502 -0.25395 -0.24906 -0.24745 -0.24136 -0.23970 -0.23901 -0.22912 -0.22850 -0.22492 -0.20088 -0.19546</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="295">-0.10732 -0.10478 -0.07158 -0.06786 -0.06700 -0.06639 -0.05938 -0.05358 -0.05227 -0.05227 -0.04867 -0.02218 -0.02118 0.00473 0.00538 0.00539 0.01322 0.01546 0.02568 0.02722 0.07134 0.07188 0.07695 0.07695 0.07823 0.08285 0.08638 0.09436 0.09847 0.09937 0.10163 0.10541 0.11987 0.12185 0.12661 0.13130 0.13900 0.13972 0.15383 0.15637 0.16069 0.16343 0.16901 0.17596 0.18184 0.18877 0.19152 0.19454 0.19627 0.19861 0.20300 0.20427 0.21422 0.21584 0.21805 0.23552 0.23848 0.23889 0.24668 0.25313 0.25868 0.26307 0.26622 0.26814 0.27452 0.27843 0.28965 0.29565 0.30155 0.30524 0.30532 0.30623 0.30883 0.30970 0.31125 0.31256 0.31936 0.31944 0.32130 0.32496 0.32706 0.33368 0.33674 0.33864 0.34181 0.34381 0.34666 0.35162 0.35337 0.35565 0.35724 0.35863 0.36210 0.36360 0.37081 0.37233 0.37466 0.37620 0.37878 0.37994 0.38120 0.38204 0.38686 0.38841 0.39037 0.39436 0.40091 0.40122 0.40587 0.40790 0.41114 0.41147 0.41245 0.41320 0.42327 0.42905 0.43117 0.43299 0.44528 0.44955 0.45858 0.46551 0.47131 0.48360 0.48439 0.48704 0.48812 0.49058 0.50018 0.50418 0.51421 0.51472 0.52696 0.53629 0.53855 0.55501 0.56042 0.57392 0.57697 0.58693 0.58867 0.59185 0.59375 0.59527 0.59565 0.59972 0.60844 0.60880 0.61881 0.61948 0.62162 0.63599 0.63743 0.63796 0.64178 0.65706 0.65718 0.66798 0.66862 0.67712 0.67987 0.69455 0.70104 0.70500 0.70870 0.70873 0.71342 0.71673 0.73440 0.73548 0.74262 0.76197 0.77312 0.78001 0.78564 0.79115 0.80301 0.81272 0.82027 0.83059 0.83166 0.85895 0.86156 0.87866 0.87875 0.89085 0.89647 0.89833 0.90722 0.91120 0.91218 0.92135 0.93526 0.94151 0.94453 0.95181 0.95835 0.96515 0.96728 0.97496 1.00393 1.00643 1.01730 1.01907 1.03102 1.03191 1.04662 1.07000 1.08640 1.09512 1.10194 1.10202 1.10448 1.11311 1.13816 1.14040 1.17298 1.17362 1.17420 1.17548 1.20414 1.20535 1.24144 1.24230 1.30018 1.30246 1.32144 1.34486 1.39603 1.40646 1.41014 1.41843 1.44692 1.45242 1.46451 1.51945 1.53822 1.55522 5.07253 5.12452 5.18628 5.84343 5.84343 5.84549 5.84549 5.87995 5.87995 5.88493 5.88493 5.90854 5.90854 5.94497 5.94497 7.47362 8.73502 8.73506 8.89487 8.89487 22.23425 22.23623 22.24104 22.27402 22.47789 22.47791 22.50782 22.53275 22.53527 22.53805 22.54967 22.55144 22.57871 22.57896 22.60116 22.62278 22.63478 22.63488 22.67445 22.67466 22.68791 22.69359 22.74265 22.75141 22.75543 22.76662 31.43523 31.43605 31.52676 31.52680 41.45168 41.45749 191.73364 217.63057 217.63059 217.80775 217.80775</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl Cl Cl Cl S 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 C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.011852 -0.011853 -0.001358 -0.001359 0.868043 -0.539551 -0.539544 -0.435686 -0.435686 0.012886 0.012885 -0.103859 -0.103864 -0.205840 -0.205832 -0.210118 -0.210115 0.501302 0.501304 -0.351202 -0.351205 -0.412597 -0.412600 0.500576 0.500575 -0.403588 -0.403587 -0.344076 -0.344074 -0.395929 -0.395929 -0.068883 -0.068881 -0.198441 -0.198442 -0.103335 -0.103336 0.274892 0.274881 0.280061 0.280068 0.276564 0.276563 0.230507 0.230507 0.280858 0.280859 0.212598 0.212598 0.287645 0.287645 0.233847 0.233848 0.260554 0.260554</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl Cl Cl S 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 C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.011852 -0.011853 -0.001358 -0.001359 0.868043 -0.539551 -0.539544 -0.154827 -0.154827 0.012886 0.012885 -0.103859 -0.103864 0.069051 0.069049 0.069943 0.069953 0.501302 0.501304 -0.074638 -0.074641 -0.182091 -0.182093 0.500576 0.500575 -0.190991 -0.190989 -0.056431 -0.056429 -0.162082 -0.162082 -0.068883 -0.068881 0.062114 0.062112 -0.103335 -0.103336</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">-4.59531633e-04 -2.82437905e+00 6.38149969e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.00404513e+02 1.40694727e-02 3.55038959e+02 4.36839291e+01 4.33781532e-02 3.99792842e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
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