<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020495</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.2254"
                        y3="4.1454"
                        z3="1.1924"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.1461"
                        y3="-1.3941"
                        z3="-1.6271"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.5518"
                        y3="-0.9954"
                        z3="0.4364"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.7529"
                        y3="0.4456"
                        z3="-0.3120"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.5401"
                        y3="0.3966"
                        z3="0.4543"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-9.2413"
                        y3="0.9424"
                        z3="-0.6385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7488"
                        y3="1.2726"
                        z3="-1.0044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1567"
                        y3="0.2147"
                        z3="1.0804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.1365"
                        y3="0.6254"
                        z3="-0.9383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5449"
                        y3="-0.4312"
                        z3="1.1466"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4306"
                        y3="1.0653"
                        z3="-0.3732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.8631"
                        y3="-0.2214"
                        z3="0.5166"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6035"
                        y3="0.1759"
                        z3="0.3161"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.9067"
                        y3="0.6940"
                        z3="-0.1150"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9669"
                        y3="0.7859"
                        z3="0.2449"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1057"
                        y3="0.0678"
                        z3="0.1960"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-8.3029"
                        y3="0.0996"
                        z3="-0.0610"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3984"
                        y3="0.7751"
                        z3="-0.0089"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0252"
                        y3="-1.4177"
                        z3="0.2128"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.3901"
                        y3="0.1810"
                        z3="-0.8124"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.9203"
                        y3="-2.1658"
                        z3="-0.5753"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.6806"
                        y3="2.0022"
                        z3="0.6167"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.1101"
                        y3="-2.1026"
                        z3="1.0315"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.6158"
                        y3="0.8346"
                        z3="-1.0090"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.8591"
                        y3="-3.5675"
                        z3="-0.5642"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.9059"
                        y3="2.6409"
                        z3="0.4201"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.0620"
                        y3="-3.4974"
                        z3="1.0403"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.8704"
                        y3="2.0602"
                        z3="-0.3959"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.9319"
                        y3="-4.2289"
                        z3="0.2393"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-10.6410"
                        y3="0.5968"
                        z3="-0.7093"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.7906"
                        y3="2.2811"
                        z3="-0.5703"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.4693"
                        y3="1.3828"
                        z3="-2.0593"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.4962"
                        y3="-0.4963"
                        z3="1.5847"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.1519"
                        y3="1.1499"
                        z3="1.6563"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8028"
                        y3="1.3280"
                        z3="-1.4462"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.1379"
                        y3="-0.3121"
                        z3="-1.5106"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.5048"
                        y3="-1.4397"
                        z3="0.7125"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.8239"
                        y3="-0.5411"
                        z3="2.2017"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.4430"
                        y3="2.0618"
                        z3="0.0893"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.1399"
                        y3="1.2007"
                        z3="-1.4233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.8692"
                        y3="-1.2014"
                        z3="0.0209"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.1395"
                        y3="-0.3943"
                        z3="1.5647"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.5296"
                        y3="-0.7949"
                        z3="-0.1801"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.3713"
                        y3="0.1041"
                        z3="1.3815"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.9249"
                        y3="1.6659"
                        z3="0.3933"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.7168"
                        y3="0.8640"
                        z3="-1.1794"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.9983"
                        y3="1.8724"
                        z3="0.2039"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.9413"
                        y3="1.8182"
                        z3="-1.0566"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.9474"
                        y3="2.4640"
                        z3="1.2755"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.4882"
                        y3="-1.5994"
                        z3="1.7637"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.3885"
                        y3="0.3954"
                        z3="-1.6362"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.5360"
                        y3="-4.1609"
                        z3="-1.1750"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.3621"
                        y3="-4.0121"
                        z3="1.6924"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.8289"
                        y3="2.5460"
                        z3="-0.5596"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.8978"
                        y3="-5.3144"
                        z3="0.2488"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-10.9423"
                        y3="0.0431"
                        z3="0.1837"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-11.2229"
                        y3="1.5175"
                        z3="-0.7935"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-10.7995"
                        y3="-0.0232"
                        z3="-1.5952"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
               </bondArray>
               <formula concise="C 24 H 28 Cl 1 N 3 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.7942999999997</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/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17,26H,4,10-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,27,29,13,23,15,25,28,24,14,11,12,7,8,9,10,22,26,16,19,18,21,20,17,1,6,4,5,3,2/E:(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:58ClSO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s5;s11;s12;s13;s15;s3s6s14;s16;s16;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s22;s23;s24;s25;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26339.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=000020495.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000020495</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">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 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">26 20 21 17 7 8 11 9 10 12 17 30 48 9 31 32 10 33 34 35 36 37 38 13 39 40 14 41 42 15 43 44 17 45 46 16 47 18 19 20 22 21 23 24 25 26 49 27 50 28 51 29 52 28 29 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7211 1.79 1.7901 1.2282 1.468 1.468 1.4616 1.4678 1.468 1.4616 1.3872 1.4435 1.0158 1.5326 1.0988 1.0968 1.5325 1.0937 1.0983 1.0934 1.0984 1.0987 1.0969 1.5282 1.0987 1.098 1.5251 1.0983 1.0976 1.4953 1.0928 1.0928 1.5184 1.0969 1.0945 1.3472 1.0877 1.4877 1.4878 1.4078 1.406 1.4078 1.406 1.4029 1.4031 1.3957 1.0885 1.3957 1.0845 1.3938 1.0878 1.3938 1.0878 1.3904 1.3905 1.0863 1.087 1.0861 1.0931 1.0924 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">20 7 7 8 9 9 10 17 17 30 4 4 4 9 9 31 4 4 4 10 10 33 5 5 5 7 7 35 5 5 5 8 8 37 4 4 4 13 13 39 5 5 5 14 14 41 11 11 11 15 15 43 12 12 12 17 17 45 13 13 16 15 15 18 3 3 6 16 16 20 16 16 21 2 2 18 2 2 19 18 18 26 19 19 27 20 20 28 21 21 29 1 1 22 23 23 29 24 24 26 25 25 27 6 6 6 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">21 8 11 11 10 12 12 30 48 48 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 17 45 46 45 46 46 16 47 47 18 19 19 6 14 14 20 22 22 21 23 23 18 24 24 19 25 25 26 49 49 27 50 50 28 51 51 29 52 52 22 28 28 29 53 53 26 54 54 27 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">101.8444 110.4477 110.8018 110.8087 110.4211 110.8085 110.8014 122.0664 119.6947 118.2044 110.8553 110.8871 109.7149 109.64 108.3385 107.3046 110.8801 111.9307 111.2357 104.6635 109.8876 108.0073 110.8364 111.9193 111.1577 105.092 109.8228 107.7974 110.8582 110.8563 109.7366 109.678 108.3113 107.2998 110.2755 110.8992 109.3817 110.2197 108.9044 107.0824 110.3626 111.2906 109.5878 110.1738 108.5226 106.7997 110.9818 105.4533 109.5239 113.7311 105.4837 111.7134 112.3033 110.5637 112.1634 108.3668 104.7693 108.4151 123.7118 115.8229 120.4418 119.0835 119.0827 121.5516 124.972 123.351 111.677 119.3437 121.8741 118.742 119.3309 121.8827 118.7467 122.3481 117.7268 119.921 122.3592 117.7226 119.9143 120.8594 120.2899 118.8459 120.8598 122.7081 116.0846 120.5038 120.8834 118.6118 120.5061 120.8883 118.6044 119.9873 119.9775 120.0348 120.0373 119.9681 119.9758 119.9114 119.1965 120.8908 119.9085 120.013 120.074 110.3953 108.5729 108.4347 110.0638 109.5662 109.7798</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="158">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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">21 21 20 20 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 30 30 48 48 17 17 17 48 48 48 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 4 4 4 39 39 39 40 40 40 5 5 5 41 41 41 42 42 42 11 11 43 43 44 44 12 12 45 45 46 46 13 13 47 47 15 15 19 19 15 15 18 18 16 16 22 22 16 16 20 20 16 16 23 23 16 16 21 21 2 2 18 18 2 2 19 19 18 18 49 49 19 19 50 50 20 20 51 51 21 21 52 52 1 1 22 22 23 23 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">20 20 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">18 24 19 25 9 31 32 9 31 32 10 33 34 10 33 34 13 39 40 13 39 40 7 35 36 7 35 36 8 37 38 8 37 38 14 41 42 14 41 42 3 14 3 14 56 57 58 56 57 58 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 15 43 44 15 43 44 15 43 44 17 45 46 17 45 46 17 45 46 16 47 16 47 16 47 3 6 3 6 3 6 18 19 18 19 20 22 20 22 21 23 21 23 2 24 2 24 26 49 26 49 2 25 2 25 27 50 27 50 28 51 28 51 29 52 29 52 1 28 1 28 29 53 29 53 26 54 26 54 27 55 27 55 24 54 24 54 25 55 25 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-25.608 155.1249 25.6014 -155.1152 -56.6983 65.3308 -176.3135 -179.8747 -57.8455 60.5101 56.6557 173.121 -65.9493 179.8281 -63.7065 57.2231 -178.3919 59.2329 -58.6493 58.6404 -63.7349 178.3829 -56.8089 -173.7738 65.6277 -179.9621 63.073 -57.5254 56.7645 -65.2938 176.3617 179.9218 57.8635 -60.481 -61.2198 61.4257 179.3251 175.8469 -61.5077 56.3918 -0.008 179.9472 -177.8324 2.1228 35.5315 156.2654 -84.5051 -146.613 -25.8792 93.3504 57.0226 178.1088 -66.1874 -65.7323 55.3538 171.0576 177.4591 -61.4548 54.249 -56.9294 65.8146 -177.377 -177.794 -55.05 61.7583 66.4545 -170.8015 -53.9932 179.1589 55.5714 -64.7787 -58.067 178.3456 57.9955 59.1281 -64.4594 175.1905 -179.4097 -58.2353 62.9049 57.2932 178.4675 -60.3923 -59.3115 61.8628 -176.997 -149.1935 29.0455 -30.4867 147.7523 92.2745 -89.4866 -0.0501 179.9939 -122.4768 57.5672 121.9439 -58.0122 173.9904 -0.005 -4.1709 -178.1664 -142.3187 40.0153 31.5229 -146.143 142.3119 -40.0076 -31.5298 146.1507 1.028 -179.7205 178.7675 -1.9811 179.3489 0.1576 1.6694 -177.522 -1.012 179.7198 -178.7656 1.9662 -179.3534 -6.3889 -1.6598 171.3047 -179.6215 0.013 1.093 -179.2725 179.6316 0.0456 -1.0668 179.3473 179.7719 -0.4405 -1.0253 178.7623 0.4249 178.8449 -172.9859 5.434 0.1602 179.7495 -179.4825 0.1068 -0.1921 -179.421 179.4032 0.1743 179.2986 -0.2837 -0.4891 179.9287 0.5155 179.7439 -177.9043 1.3241</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">338</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 148952 LenC2= 20912 LenP2D= 62077.</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= 372 RedAO= T EigKep= 4.89D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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 20 out of a maximum of 338</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="168">0.00091 0.00108 0.00188 0.00434 0.00477 0.00606 0.00677 0.00877 0.00947 0.01179 0.01371 0.01405 0.01424 0.01625 0.01664 0.01747 0.01778 0.01800 0.01839 0.01902 0.01971 0.02090 0.02094 0.02101 0.02109 0.02109 0.02158 0.02175 0.02176 0.02185 0.02197 0.02200 0.02209 0.02472 0.02610 0.02814 0.03381 0.03737 0.04256 0.04337 0.04377 0.04431 0.04576 0.04702 0.04847 0.05443 0.05524 0.05563 0.05607 0.05714 0.05738 0.06172 0.06191 0.07431 0.07711 0.07879 0.08856 0.08924 0.09013 0.09034 0.09070 0.09144 0.09233 0.09409 0.09426 0.09637 0.12592 0.12678 0.12800 0.12894 0.12974 0.14140 0.15478 0.15813 0.15948 0.15981 0.15988 0.15998 0.15998 0.16002 0.16004 0.16016 0.16030 0.16265 0.16434 0.16751 0.19016 0.20321 0.21174 0.21862 0.21949 0.22003 0.22192 0.22372 0.22487 0.22588 0.22877 0.23126 0.23459 0.24038 0.24663 0.24748 0.24953 0.25007 0.25416 0.25821 0.26163 0.26386 0.27867 0.29295 0.29629 0.30060 0.30584 0.31451 0.31740 0.32898 0.32986 0.33441 0.33781 0.33789 0.33830 0.33867 0.33873 0.33924 0.33951 0.33989 0.34010 0.34036 0.34122 0.34254 0.34371 0.34428 0.34462 0.34484 0.34503 0.34558 0.34605 0.34799 0.34993 0.35065 0.35083 0.35108 0.35193 0.35259 0.35336 0.35431 0.36340 0.36364 0.36909 0.38161 0.38716 0.40167 0.41030 0.41501 0.41625 0.43900 0.44641 0.45069 0.45657 0.45823 0.45878 0.46271 0.46811 0.46886 0.48088 0.50120 0.61349 0.89153</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.63843382D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00208633 0.00000580 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000240 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="328">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 R59 R60 R61 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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="328">3.45076 3.46195 3.46920 2.39925 2.80587 2.80489 2.79708 2.80432 2.80684 2.80077 2.62307 2.77367 1.92892 2.90543 2.11615 2.09016 2.90475 2.08809 2.11650 2.08846 2.11726 2.11576 2.08947 2.93077 2.12084 2.09112 2.91586 2.11753 2.08739 2.85469 2.08581 2.09963 2.89998 2.09317 2.09133 2.59535 2.08155 2.82596 2.81987 2.68806 2.68737 2.68929 2.68915 2.67065 2.66955 2.65275 2.06662 2.66392 2.06791 2.66661 2.06873 2.66710 2.06946 2.66216 2.67307 2.06940 2.06605 2.06962 2.08227 2.08976 2.08969 1.72937 1.91820 1.96043 1.97964 1.91745 1.97899 1.94936 2.13741 2.06937 2.07633 1.93033 1.94730 1.89547 1.89440 1.90821 1.88740 1.92792 1.90973 1.93976 1.89968 1.90030 1.88553 1.92898 1.90804 1.94199 1.89811 1.89917 1.88656 1.93042 1.94722 1.89416 1.89436 1.91009 1.88690 1.96602 1.95247 1.88222 1.90762 1.88779 1.86359 1.96324 1.95385 1.89390 1.91277 1.86887 1.86657 1.93587 1.89649 1.90281 1.95143 1.91463 1.86056 1.94057 1.87511 1.95049 1.88969 1.93025 1.87464 2.24831 1.99694 2.03515 2.08525 2.16571 2.03202 2.13417 2.13916 2.00970 2.11279 2.11156 2.05879 2.11228 2.12169 2.04882 2.10835 2.05780 2.11622 2.10779 2.05334 2.12183 2.09454 2.08887 2.09969 2.12015 2.07236 2.09048 2.10115 2.09451 2.08749 2.09077 2.09169 2.10060 2.07448 2.07675 2.13188 2.09361 2.09160 2.09795 2.06299 2.10970 2.11032 2.08984 2.09033 2.10273 1.87090 1.94431 1.94334 1.90144 1.90090 1.90194 -0.54039 2.64395 0.54248 -2.62168 -1.00733 1.10318 -3.10134 3.05435 -1.11832 0.96035 1.00720 3.09821 -1.10410 -3.06526 -0.97424 1.10663 -2.80570 1.32037 -0.72384 1.28918 -0.86794 -2.91215 -1.00627 -3.09494 1.10580 3.08202 0.99335 -1.08910 1.00841 -1.10206 3.10396 -3.06309 1.10962 -0.96755 -1.22942 0.93346 2.98940 2.87599 -1.24432 0.81162 0.02464 -3.09816 -3.12989 0.03049 -0.01182 2.06681 -2.08925 -3.14043 -1.06179 1.06533 1.01323 3.10787 -1.12410 -1.12841 0.96623 3.01744 3.09959 -1.08896 0.96226 -1.01498 1.12661 -3.10096 -3.11204 -0.97046 1.08516 1.11964 -3.02196 -0.96634 3.13103 0.97922 -1.04209 -0.97035 -3.12215 1.13972 1.05241 -1.09940 -3.12072 -2.89417 -0.82935 1.22280 1.20353 -3.01484 -0.96269 -0.81512 1.24970 -2.98134 -2.36045 0.69719 -0.24059 2.81704 1.81967 -1.40588 0.67613 -2.48431 -1.37988 1.74287 2.85378 -0.30666 3.05133 -0.06813 -0.00475 -3.12422 -2.43648 0.69533 0.68465 -2.46673 2.43802 -0.73456 -0.68206 2.42855 0.00048 3.09788 -3.13161 -0.03421 -3.08923 0.06627 0.04287 -3.08482 -0.00339 -3.12152 -3.11524 0.04980 3.12138 -0.04184 -0.05011 3.06985 3.10211 -0.04798 0.00346 3.13656 -3.13225 0.02672 -0.01340 -3.13762 3.13364 -0.02172 -0.02195 3.10588 0.01411 -3.13624 -3.10563 0.02720 0.01870 3.14032 -3.11444 0.00719 -0.02445 -3.14046 3.09968 -0.01633 3.11813 -0.00349 -0.00967 -3.13129 0.02414 3.13996 -3.10866 0.00716</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000024 0.000005 0.015833 0.002086</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.457422e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="61">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 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">26 20 21 17 7 8 11 9 10 12 17 30 48 9 31 32 10 33 34 35 36 37 38 13 39 40 14 41 42 15 43 44 17 45 46 16 47 18 19 20 22 21 23 24 25 26 49 27 50 28 51 29 52 28 29 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.826 1.832 1.8358 1.2696 1.4848 1.4843 1.4802 1.4839 1.4853 1.4821 1.3881 1.4678 1.0207 1.5375 1.1198 1.1061 1.5372 1.105 1.12 1.1052 1.1204 1.1196 1.1057 1.5509 1.1223 1.1066 1.5431 1.1205 1.1046 1.5107 1.1038 1.1111 1.5346 1.1076 1.1067 1.3734 1.1015 1.4954 1.4922 1.4225 1.4221 1.4231 1.423 1.4132 1.4127 1.4038 1.0936 1.4097 1.0943 1.4111 1.0947 1.4114 1.0951 1.4088 1.4145 1.0951 1.0933 1.0952 1.1019 1.1059 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">20 7 7 8 9 9 10 17 17 30 4 4 4 9 9 31 4 4 4 10 10 33 5 5 5 7 7 35 5 5 5 8 8 37 4 4 4 13 13 39 5 5 5 14 14 41 11 11 11 15 15 43 12 12 12 17 17 45 13 13 16 15 15 18 3 3 6 16 16 20 16 16 21 2 2 18 2 2 19 18 18 26 19 19 27 20 20 28 21 21 29 1 1 22 23 23 29 24 24 26 25 25 27 6 6 6 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">21 8 11 11 10 12 12 30 48 48 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 17 45 46 45 46 46 16 47 47 18 19 19 6 14 14 20 22 22 21 23 23 18 24 24 19 25 25 26 49 49 27 50 50 28 51 51 29 52 52 22 28 28 29 53 53 26 54 54 27 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">99.0876 109.9111 112.3112 113.4279 109.861 113.3848 111.7058 122.4647 118.5699 118.9612 110.6001 111.57 108.5998 108.5432 109.3359 108.1382 110.465 109.418 111.1423 108.8346 108.8798 108.0377 110.5203 109.3242 111.2665 108.7585 108.8132 108.0906 110.6078 111.5691 108.531 108.5356 109.4359 108.1099 112.6535 111.8681 107.8382 109.2998 108.1592 106.774 112.4828 111.9492 108.5171 109.5949 107.0799 106.9396 110.9207 108.6642 109.0291 111.804 109.6933 106.601 111.1818 107.4339 111.7517 108.275 110.6039 107.4057 128.8228 114.4142 116.6037 119.4762 124.0845 116.4277 122.2808 122.5583 115.1519 121.0564 120.9827 117.9587 121.022 121.5661 117.3894 120.7986 117.9044 121.2506 120.7717 117.6455 121.5698 120.0108 119.6847 120.2997 121.4763 118.7379 119.7742 120.387 120.0071 119.6041 119.7933 119.8454 120.3538 118.8601 118.9905 122.1448 119.954 119.8396 120.2045 118.202 120.8746 120.9132 119.7389 119.7658 120.4788 107.1924 111.4009 111.348 108.9476 108.9092 108.9739</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="157">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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">21 21 20 20 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 30 30 48 48 17 17 17 48 48 48 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 4 4 4 39 39 39 40 40 40 5 5 5 41 41 41 42 42 42 11 11 43 43 44 44 12 12 45 45 46 46 13 13 47 47 15 15 19 19 15 15 18 18 16 16 22 22 16 16 20 20 16 16 23 23 16 16 21 21 2 2 18 18 2 2 19 19 18 18 49 49 19 19 50 50 20 20 51 51 21 21 52 52 1 1 22 22 23 23 53</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </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="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="6.2254"
                                 y3="4.1454"
                                 z3="1.1924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.1461"
                                 y3="-1.3941"
                                 z3="-1.6271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.5518"
                                 y3="-0.9954"
                                 z3="0.4364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.7529"
                                 y3="0.4456"
                                 z3="-0.3120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.5401"
                                 y3="0.3966"
                                 z3="0.4543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-9.2413"
                                 y3="0.9424"
                                 z3="-0.6385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.7488"
                                 y3="1.2726"
                                 z3="-1.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1567"
                                 y3="0.2147"
                                 z3="1.0804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.1365"
                                 y3="0.6254"
                                 z3="-0.9383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5449"
                                 y3="-0.4312"
                                 z3="1.1466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4306"
                                 y3="1.0653"
                                 z3="-0.3732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.8631"
                                 y3="-0.2214"
                                 z3="0.5166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.6035"
                                 y3="0.1759"
                                 z3="0.3161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.9067"
                                 y3="0.6940"
                                 z3="-0.1150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9669"
                                 y3="0.7859"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.1057"
                                 y3="0.0678"
                                 z3="0.1960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.3029"
                                 y3="0.0996"
                                 z3="-0.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.3984"
                                 y3="0.7751"
                                 z3="-0.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0252"
                                 y3="-1.4177"
                                 z3="0.2128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.3901"
                                 y3="0.1810"
                                 z3="-0.8124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.9203"
                                 y3="-2.1658"
                                 z3="-0.5753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.6806"
                                 y3="2.0022"
                                 z3="0.6167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.1101"
                                 y3="-2.1026"
                                 z3="1.0315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.6158"
                                 y3="0.8346"
                                 z3="-1.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.8591"
                                 y3="-3.5675"
                                 z3="-0.5642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.9059"
                                 y3="2.6409"
                                 z3="0.4201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.0620"
                                 y3="-3.4974"
                                 z3="1.0403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.8704"
                                 y3="2.0602"
                                 z3="-0.3959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.9319"
                                 y3="-4.2289"
                                 z3="0.2393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-10.6410"
                                 y3="0.5968"
                                 z3="-0.7093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.7906"
                                 y3="2.2811"
                                 z3="-0.5703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.4693"
                                 y3="1.3828"
                                 z3="-2.0593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.4962"
                                 y3="-0.4963"
                                 z3="1.5847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.1519"
                                 y3="1.1499"
                                 z3="1.6563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.8028"
                                 y3="1.3280"
                                 z3="-1.4462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.1379"
                                 y3="-0.3121"
                                 z3="-1.5106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.5048"
                                 y3="-1.4397"
                                 z3="0.7125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.8239"
                                 y3="-0.5411"
                                 z3="2.2017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.4430"
                                 y3="2.0618"
                                 z3="0.0893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.1399"
                                 y3="1.2007"
                                 z3="-1.4233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.8692"
                                 y3="-1.2014"
                                 z3="0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.1395"
                                 y3="-0.3943"
                                 z3="1.5647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.5296"
                                 y3="-0.7949"
                                 z3="-0.1801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.3713"
                                 y3="0.1041"
                                 z3="1.3815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.9249"
                                 y3="1.6659"
                                 z3="0.3933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.7168"
                                 y3="0.8640"
                                 z3="-1.1794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.9983"
                                 y3="1.8724"
                                 z3="0.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.9413"
                                 y3="1.8182"
                                 z3="-1.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.9474"
                                 y3="2.4640"
                                 z3="1.2755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.4882"
                                 y3="-1.5994"
                                 z3="1.7637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.3885"
                                 y3="0.3954"
                                 z3="-1.6362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.5360"
                                 y3="-4.1609"
                                 z3="-1.1750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.3621"
                                 y3="-4.0121"
                                 z3="1.6924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.8289"
                                 y3="2.5460"
                                 z3="-0.5596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.8978"
                                 y3="-5.3144"
                                 z3="0.2488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.9423"
                                 y3="0.0431"
                                 z3="0.1837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-11.2229"
                                 y3="1.5175"
                                 z3="-0.7935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.7995"
                                 y3="-0.0232"
                                 z3="-1.5952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 Cl 1 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.7942999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17,26H,4,10-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,27,29,13,23,15,25,28,24,14,11,12,7,8,9,10,22,26,16,19,18,21,20,17,1,6,4,5,3,2/E:(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:58ClSO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s5;s11;s12;s13;s15;s3s6s14;s16;s16;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s22;s23;s24;s25;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2514875 0.0390688 0.0352641</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-13.98282 -9.99244 -9.96110 -9.94420 -9.94231 -9.93168 -9.92553 -9.92278 -9.91910 -9.91827 -9.91777 -9.91716 -9.91246 -9.91222 -9.91156 -9.91091 -9.91051 -9.91019 -9.90934 -9.90896 -9.90869 -9.90514 -9.90379 -9.89766 -9.89211 -9.19013 -7.70710 -7.01544 -7.00199 -7.00145 -5.73008 -5.72460 -5.71649 -0.96080 -0.86806 -0.84729 -0.83704 -0.83298 -0.81627 -0.78645 -0.75513 -0.73902 -0.71432 -0.70449 -0.69482 -0.69050 -0.68402 -0.66465 -0.64945 -0.63101 -0.61561 -0.58787 -0.58003 -0.56628 -0.56216 -0.55232 -0.53858 -0.52852 -0.52393 -0.49990 -0.49264 -0.48041 -0.46259 -0.45487 -0.44369 -0.43854 -0.43387 -0.42968 -0.42556 -0.42346 -0.41697 -0.41101 -0.41000 -0.40567 -0.40090 -0.39582 -0.39395 -0.39083 -0.38420 -0.37702 -0.36789 -0.36316 -0.36005 -0.35360 -0.35010 -0.34785 -0.34599 -0.33590 -0.33493 -0.33031 -0.32687 -0.32000 -0.31786 -0.31222 -0.31015 -0.30508 -0.30191 -0.29652 -0.29142 -0.28714 -0.28088 -0.27379 -0.27061 -0.26492 -0.23624 -0.23109 -0.21331 -0.21076 -0.20080 -0.18067 -0.16650 -0.16355</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.06922 -0.04820 -0.04380 -0.03949 -0.00740 0.00875 0.01289 0.02664 0.04460 0.04703 0.07748 0.08249 0.08505 0.09105 0.09557 0.09911 0.10327 0.10502 0.11223 0.11566 0.11820 0.12416 0.12859 0.12994 0.13158 0.13520 0.14173 0.14497 0.14701 0.15176 0.15437 0.15925 0.16114 0.16197 0.16721 0.16918 0.17750 0.18053 0.18389 0.18635 0.19053 0.19263 0.19625 0.19846 0.20626 0.21098 0.21149 0.21428 0.21699 0.22172 0.22854 0.23236 0.23459 0.23837 0.23932 0.24316 0.24511 0.24828 0.25175 0.25657 0.25938 0.26656 0.27159 0.27604 0.28338 0.28470 0.28913 0.29738 0.29890 0.30891 0.31163 0.31889 0.32186 0.32386 0.32984 0.33252 0.33711 0.34030 0.34520 0.34751 0.35232 0.35369 0.35577 0.36111 0.36369 0.36669 0.37030 0.37407 0.37688 0.37948 0.38294 0.38849 0.39240 0.39687 0.40034 0.40346 0.40892 0.41235 0.41459 0.41573 0.42098 0.42445 0.43284 0.43762 0.44865 0.44999 0.45117 0.45289 0.46035 0.46905 0.47766 0.49211 0.49705 0.49976 0.50632 0.51300 0.51440 0.52153 0.53166 0.53703 0.54706 0.54937 0.55236 0.55815 0.56636 0.57043 0.57797 0.58723 0.60088 0.60433 0.61267 0.61454 0.61945 0.62156 0.63796 0.64257 0.65674 0.66339 0.67004 0.68095 0.68866 0.70768 0.71565 0.71811 0.72772 0.73843 0.75563 0.76409 0.77448 0.78548 0.79996 0.81002 0.81492 0.83198 0.83755 0.84781 0.85590 0.86390 0.86947 0.87899 0.89376 0.89890 0.90727 0.92286 0.92654 0.93032 0.94676 0.94874 0.95166 0.95984 0.96664 0.96964 0.97792 0.98781 1.00670 1.01110 1.01538 1.02878 1.03859 1.04776 1.06195 1.06631 1.08020 1.08789 1.09198 1.10057 1.12333 1.12730 1.13054 1.13367 1.14084 1.14980 1.15582 1.16676 1.17813 1.19202 1.20415 1.21815 1.22297 1.23712 1.25333 1.25744 1.27962 1.29253 1.30370 1.32871 1.35886 1.37686 1.40199 1.43932 1.44437 1.45951 1.51426 1.52328 1.61222 1.63594 1.68775 5.12642 5.15821 5.29134 5.87087 5.90326 5.90364 7.55579 8.87083 22.28983 22.42491 22.44674 22.50644 22.52692 22.54701 22.55155 22.57176 22.58259 22.59006 22.59520 22.60249 22.62847 22.64676 22.66644 22.67760 22.68309 22.68936 22.69568 22.70272 22.71988 22.78212 22.79698 22.81327 31.48666 31.56235 31.57054 41.55927 191.83881 217.78907</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.809416"
                                 y3="0.062243"
                                 z3="1.409245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.405502"
                                 y3="0.964381"
                                 z3="-0.084726">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.07142"
                                 y3="0.112889"
                                 z3="0.454475">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.063249"
                                 z3="0.673524">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.0733"
                                 y3="0.947809"
                                 z3="-0.370245">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.011036"
                                 y3="0.594047"
                                 z3="0.534591">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.167553"
                                 y3="-0.094011"
                                 z3="0.26019">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.520933"
                                 y3="0.621708"
                                 z3="0.020786">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.441827"
                                 y3="0.661119"
                                 z3="0.054345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.245071"
                                 y3="-1.577766"
                                 z3="0.121866">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.363661"
                                 y3="0.282139"
                                 z3="-0.960554">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.050751"
                                 y3="-2.179399"
                                 z3="-0.885217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.76351"
                                 y3="1.787749"
                                 z3="0.860305">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.550013"
                                 y3="-2.446009"
                                 z3="1.009591">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.543962"
                                 y3="1.023827"
                                 z3="-1.19304">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.113789"
                                 y3="-3.581925"
                                 z3="-1.04204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.934723"
                                 y3="2.51959"
                                 z3="0.608696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.605022"
                                 y3="-3.846922"
                                 z3="0.862412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.836351"
                                 y3="2.163033"
                                 z3="-0.413324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.37752"
                                 y3="-4.418232"
                                 z3="-0.175732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-10.85999"
                                 y3="0.359696"
                                 z3="-0.83276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.777107"
                                 y3="2.143912"
                                 z3="-0.945121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.216856"
                                 y3="0.818087"
                                 z3="-2.029973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.775137"
                                 y3="0.233038"
                                 z3="2.125547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.495701"
                                 y3="1.7881"
                                 z3="1.573829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.706796"
                                 y3="0.866807"
                                 z3="-1.759269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.986552"
                                 y3="-0.691134"
                                 z3="-1.211742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.703352"
                                 y3="-1.047705"
                                 z3="1.307654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.266279"
                                 y3="0.275205"
                                 z3="2.393369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.309509"
                                 y3="2.020193"
                                 z3="0.283604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.124014"
                                 y3="0.972646"
                                 z3="-1.154881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.142882"
                                 y3="-0.964235"
                                 z3="0.153954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.389849"
                                 y3="0.174222"
                                 z3="1.510402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.514397"
                                 y3="-0.967702"
                                 z3="0.289418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.321233"
                                 y3="0.027379"
                                 z3="1.74753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.88364"
                                 y3="2.014811"
                                 z3="-0.141347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.923491"
                                 y3="0.810907"
                                 z3="-1.458175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.091752"
                                 y3="1.691046"
                                 z3="0.592964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.079729"
                                 y3="0.771517"
                                 z3="-1.976515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.101511"
                                 y3="2.071738"
                                 z3="1.683156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.978956"
                                 y3="-2.008236"
                                 z3="1.834038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.241706"
                                 y3="0.711081"
                                 z3="-1.976477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.746112"
                                 y3="-4.014978"
                                 z3="-1.824291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.055504"
                                 y3="-4.489877"
                                 z3="1.557997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.747696"
                                 y3="2.74194"
                                 z3="-0.585518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.427535"
                                 y3="-5.505541"
                                 z3="-0.297059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-11.017357"
                                 y3="0.202914"
                                 z3="0.246501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-11.464288"
                                 y3="1.225454"
                                 z3="-1.161709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.195993"
                                 y3="-0.541467"
                                 z3="-1.378543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 Cl 1 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.7942999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17,26H,4,10-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,27,29,13,23,15,25,28,24,14,11,12,7,8,9,10,22,26,16,19,18,21,20,17,1,6,4,5,3,2/E:(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:58ClSO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s5;s11;s12;s13;s15;s3s6s14;s16;s16;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s22;s23;s24;s25;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2319276 0.0372344 0.0339520</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= 323 326 326 329 331 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 148952 LenC2= 20528 LenP2D= 60658.</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= 372 RedAO= T EigKep= 5.44D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 329 332 333 334 337 MxSgAt= 58 MxSgA2= 58.</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">-2026.59668607668</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.64351081998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046824743298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.01209142571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.368580605733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.51338753224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.498703893474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.11915736914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.605769836904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.15890685917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039749490026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16252794961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003621090440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16268853570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160586089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16271022963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021693928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16284292945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132699827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16285368445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010754997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16284691056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006773886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16285656570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009655140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16285679401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16285679783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16285679820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16285679821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.16285679819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-2027.16285680</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.020703450376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.065108236091e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.657085865176e+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=      438282 IEndB=      438282 NGot=   939524096 MDV=   939241211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241211 LenY=   939102386</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.95902160e-01 7.97845672e-01 -5.65641705e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">17 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008335302 0.040193937 0.020920999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008617772 -0.006760534 -0.018444207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019732427 -0.046720037 0.020305431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001981190 -0.005096900 -0.002535871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001236606 0.007710524 0.002516053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006208831 -0.001095795 0.007045463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004971017 -0.011564419 -0.003298075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013670048 -0.014644995 0.000766252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013441828 0.012949249 -0.000270686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004147459 0.011328744 0.002333106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003380115 -0.005546467 -0.001799772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007340997 0.009369361 0.002856045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002208604 0.022009407 -0.007268704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005678827 -0.004517321 0.000645394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015692542 0.001823545 -0.000954336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007832526 -0.002012829 -0.004262128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013773298 0.045425588 -0.017153826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005771940 -0.015670696 0.005768467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013863587 0.017825572 0.000257855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005653728 0.004945935 0.002695320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004889072 -0.008774863 0.004850451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005750326 0.004428596 0.004930766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001442188 -0.007466491 0.011744796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003607956 -0.004481716 -0.005283442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007887720 -0.005190345 -0.008153381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012063215 -0.027148137 -0.012694714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007823386 -0.001156339 0.008072148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014046576 0.002569017 -0.006799286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000645157 -0.011785895 -0.004420970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003081145 0.000377883 -0.004757612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002933057 0.011963324 0.005905002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003939889 -0.000467001 -0.005763717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008055014 -0.002121652 -0.000319487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319544 0.011358946 0.007352082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007988968 0.002677467 0.000045044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001507283 -0.011300664 -0.007329064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003093739 -0.011864050 -0.005673146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003923702 0.000437978 0.005566513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924246 0.014214871 0.006695083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553186 0.000278184 -0.006036524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002167182 -0.011193832 -0.006075380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322195 -0.001076094 0.004626429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002709269 -0.007983809 0.004042986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007517857 -0.006228233 0.006580463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004405938 0.005806104 0.002114206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006118774 0.003353813 -0.005787207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001680485 0.007431862 -0.001242558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676617 0.002354172 -0.000242965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003716733 -0.000077433 0.002701234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001341803 0.007374899 -0.000297741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002752698 -0.003622518 -0.002530690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005148424 -0.000717951 -0.003275428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004230487 -0.002243592 0.003771959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004262954 0.003264647 0.000167194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574951 -0.006313422 -0.000828538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001852269 -0.003631683 0.003811652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007325514 0.003743429 -0.000145548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009719235 -0.006741341 -0.005443392</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046720037</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009596817</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">-2027.19795907572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19801994103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060865312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19809466107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074720037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19810136281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006701739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19809879850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002564307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19810361690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004818399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19810413230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000515401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19810415059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19810415083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19810415091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19810415095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-2027.19810415</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.018855316304e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.053268816874e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.599033966825e+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=      438282 IEndB=      438282 NGot=   939524096 MDV=   939241211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241211 LenY=   939102386</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="372">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="372">-100.703608 -88.105238 -18.727452 -14.029453 -13.989483 -13.987460 -9.998564 -9.970415 -9.951118 -9.948485 -9.938000 -9.931618 -9.928221 -9.927351 -9.926529 -9.926058 -9.924806 -9.922644 -9.918633 -9.917978 -9.917031 -9.916851 -9.916758 -9.916699 -9.916125 -9.915261 -9.914979 -9.913789 -9.906548 -9.903009 -9.182621 -7.706855 -7.008376 -6.994637 -6.994342 -5.729855 -5.725014 -5.716191 -0.940573 -0.857845 -0.840455 -0.823148 -0.821687 -0.802082 -0.774036 -0.748302 -0.730283 -0.711149 -0.700229 -0.692406 -0.688321 -0.680249 -0.661971 -0.647145 -0.630032 -0.612844 -0.585341 -0.576396 -0.563145 -0.560406 -0.550363 -0.538868 -0.527505 -0.523848 -0.498495 -0.489316 -0.475925 -0.460664 -0.453580 -0.442301 -0.435320 -0.432258 -0.427630 -0.420110 -0.417853 -0.413702 -0.407552 -0.402938 -0.402390 -0.398682 -0.396094 -0.393352 -0.385839 -0.377715 -0.374305 -0.365561 -0.361876 -0.356662 -0.350654 -0.346665 -0.345132 -0.342684 -0.338497 -0.334010 -0.333590 -0.328040 -0.321205 -0.309896 -0.309692 -0.306826 -0.302741 -0.299444 -0.295887 -0.291377 -0.286972 -0.285649 -0.270219 -0.269583 -0.261960 -0.237405 -0.230689 -0.215295 -0.214528 -0.200116 -0.186671 -0.166300 -0.164885 -0.076611 -0.052292 -0.049628 -0.045387 -0.018288 -0.018211 -0.000076 0.003252 0.029677 0.046440 0.073918 0.078749 0.080938 0.088618 0.091322 0.093054 0.098458 0.103169 0.107266 0.111097 0.112927 0.118997 0.123137 0.126053 0.129097 0.130432 0.133936 0.138457 0.142794 0.143987 0.147828 0.149087 0.150495 0.153749 0.156403 0.162959 0.165314 0.173020 0.174671 0.175351 0.178319 0.179878 0.188023 0.191405 0.196008 0.198225 0.199947 0.209392 0.212021 0.213317 0.218745 0.222511 0.223891 0.230248 0.233414 0.234456 0.235730 0.243981 0.246183 0.250068 0.255189 0.257072 0.261376 0.264206 0.272114 0.273710 0.278169 0.282677 0.287313 0.297985 0.300061 0.308956 0.319017 0.323045 0.327799 0.330444 0.332718 0.336396 0.342542 0.344837 0.349405 0.350514 0.351634 0.356105 0.357511 0.360051 0.368029 0.368494 0.369661 0.371054 0.375635 0.378609 0.385492 0.386679 0.391506 0.395586 0.399845 0.402419 0.403447 0.411137 0.414083 0.416815 0.419699 0.427440 0.431745 0.435833 0.441668 0.449674 0.452043 0.457304 0.462152 0.471519 0.480238 0.487452 0.494376 0.499543 0.502846 0.506447 0.513997 0.517186 0.522626 0.525380 0.539923 0.543932 0.552186 0.558097 0.562540 0.571641 0.588200 0.591339 0.594037 0.600956 0.611454 0.613157 0.618193 0.627267 0.635993 0.638531 0.645638 0.671117 0.676129 0.693267 0.695670 0.710901 0.715992 0.739570 0.749370 0.761839 0.765409 0.774408 0.781175 0.799382 0.821641 0.823983 0.832205 0.844274 0.846714 0.855440 0.860960 0.872348 0.884180 0.894307 0.898185 0.909076 0.917452 0.923692 0.928069 0.936612 0.939946 0.944087 0.950784 0.959913 0.970104 0.983908 0.994196 0.995383 1.003867 1.017859 1.021532 1.031160 1.036345 1.047394 1.054122 1.075721 1.084009 1.092944 1.105589 1.113222 1.115407 1.121783 1.125319 1.131049 1.137237 1.148649 1.163793 1.177666 1.192025 1.203661 1.214236 1.228547 1.232846 1.244868 1.257646 1.281205 1.285909 1.313244 1.322653 1.354223 1.364789 1.404516 1.420327 1.441245 1.485912 1.515105 1.574541 1.616128 1.696471 5.126204 5.152980 5.265761 5.875468 5.906980 5.910384 7.524450 8.816395 22.273576 22.416254 22.433363 22.496598 22.509409 22.539486 22.543013 22.562250 22.569363 22.580871 22.587769 22.591615 22.616338 22.631585 22.659712 22.664661 22.666774 22.674750 22.681493 22.682245 22.699721 22.747094 22.772385 22.786022 31.467040 31.549570 31.555390 41.562881 191.797645 217.719164</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="372">137.016889 121.095839 29.117808 22.046489 22.049032 22.049171 15.958360 15.956200 15.953931 15.953818 15.953709 15.953518 15.953952 15.958147 15.954461 15.955106 15.953438 15.958213 15.954537 15.957616 15.956011 15.957204 15.957361 15.958285 15.954116 15.957485 15.954948 15.955660 15.955649 15.956169 21.398107 18.392071 20.479102 20.497555 20.497537 17.452068 17.459806 17.472331 2.447685 1.655525 2.128012 1.661906 1.778202 1.775992 2.069863 1.605127 2.008100 1.477776 1.539836 1.602168 1.478643 1.872692 1.663263 1.669520 1.851968 1.663745 1.493508 1.463974 1.563786 1.533753 1.552244 1.551804 1.546249 1.479919 1.394225 1.279757 1.396042 1.192441 1.277804 1.270060 1.303947 1.232238 1.248914 1.242533 1.522001 1.277237 1.152678 1.187534 1.271297 1.167437 1.311540 1.196611 1.610869 1.226324 1.387046 1.200480 1.407908 1.577039 1.243326 1.336939 1.164779 1.300260 1.331369 1.466522 1.381062 1.675478 1.499823 1.527270 1.423166 1.176952 1.340914 1.413994 1.380446 1.741972 1.578476 1.423039 1.949799 1.684631 1.586016 1.238999 1.493797 1.960783 1.341297 2.342068 1.676990 1.687100 1.629470 1.420206 1.575976 1.487362 1.469764 2.385014 2.256159 1.873446 1.854033 2.519027 1.233419 1.424657 1.241041 1.436560 1.391753 1.423264 1.649663 1.410526 1.183433 1.162695 1.248224 1.247699 1.376873 1.225587 1.295025 1.221603 1.247849 1.208508 1.214813 1.132405 1.190280 1.212444 1.413303 1.269643 1.436730 1.321795 1.398456 1.279507 1.262130 1.308287 1.173813 1.306513 1.247258 1.347039 1.386136 1.382306 1.454575 1.221600 1.359865 1.581956 1.341273 1.593396 1.475106 1.365264 1.519656 1.448056 1.314495 1.329540 1.194716 1.245270 1.611635 1.626866 1.419286 1.527124 1.351550 1.492368 1.492923 1.365607 1.617041 1.552409 1.356265 1.626520 1.926247 1.795229 1.753743 1.647466 1.476410 1.782358 1.724804 1.892453 1.617745 1.833345 1.887135 1.777685 1.722815 1.694158 1.848351 1.763320 1.771495 1.853921 2.094091 1.913434 1.739213 2.054122 1.848127 2.128512 1.921249 2.005884 2.408824 2.080353 1.892336 2.243057 1.922539 1.858781 1.951115 2.054768 1.754419 2.111421 2.049745 1.946901 1.953642 1.868651 2.259936 2.271587 1.987583 2.296807 2.172338 2.503732 2.254906 2.105752 2.613063 2.313047 2.264123 2.005696 2.139277 2.331601 2.055576 2.416937 1.853946 2.570506 2.340526 2.074649 2.541593 2.048161 3.172506 2.573430 2.139035 2.495633 2.280683 2.791795 2.281039 2.596275 2.660770 2.532571 2.441953 2.362721 2.215957 2.203795 2.493922 2.472891 2.452647 2.680155 2.479758 2.602662 2.646176 2.874365 2.732293 2.798672 2.702225 2.549629 2.554284 2.675459 2.936201 2.793768 2.927644 2.826574 2.842741 2.838045 2.688391 2.974894 2.850793 2.896562 2.912193 2.871104 2.927218 3.007097 2.957010 3.001725 2.981168 2.727310 2.906754 2.801745 2.681375 2.752935 2.644699 2.636573 2.856158 2.639346 2.859677 2.988057 2.682938 2.755832 3.123978 2.938024 2.730330 2.804114 2.708000 2.730562 2.909728 2.755901 2.772044 2.959757 3.074960 2.907544 2.776520 2.900821 2.751516 2.757339 3.126311 3.366412 2.884139 3.000347 2.922572 2.969917 3.312947 3.700327 3.916083 5.122803 13.845711 13.874228 13.876283 16.519075 16.515350 16.581202 29.834308 34.863974 57.408332 57.405398 57.406610 57.408649 57.401582 57.404704 57.394796 57.406065 57.405441 57.413276 57.404695 57.405429 57.400761 57.385533 57.384988 57.395607 57.392208 57.398646 57.390801 57.387918 57.402438 57.392244 57.384568 57.388181 80.074019 80.072818 80.071967 105.845421 495.376379 561.931755</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.018855316304D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19941.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T21:20:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="372">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  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  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|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|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.43757878e-01 -5.18089070e-01 -1.44822926e+00</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H28Cl1N3O1S1)]</scalar>
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                         size="3"
                         units="nonsi:debye">-0.7437579 -0.5180891 -1.4482293</array>
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               </module>
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                        x3="2.60502203"
                        y3="-3.84692238"
                        z3="0.86241188"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.83635051"
                        y3="2.16303337"
                        z3="-0.41332422"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.37752046"
                        y3="-4.41823169"
                        z3="-0.17573241"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-10.85999035"
                        y3="0.35969566"
                        z3="-0.83276007"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.77710665"
                        y3="2.14391203"
                        z3="-0.9451209"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21685572"
                        y3="0.818087"
                        z3="-2.02997278"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.7751368"
                        y3="0.23303807"
                        z3="2.12554685"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.49570119"
                        y3="1.78809972"
                        z3="1.57382945"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.70679601"
                        y3="0.86680735"
                        z3="-1.75926872"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.9865523"
                        y3="-0.69113384"
                        z3="-1.21174197"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.70335219"
                        y3="-1.04770506"
                        z3="1.30765392"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.26627907"
                        y3="0.27520473"
                        z3="2.39336887"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.30950911"
                        y3="2.02019301"
                        z3="0.28360448"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.12401388"
                        y3="0.9726458"
                        z3="-1.15488099"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.14288243"
                        y3="-0.96423471"
                        z3="0.15395399"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.38984918"
                        y3="0.17422237"
                        z3="1.51040199"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.51439708"
                        y3="-0.9677024"
                        z3="0.28941752"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.32123261"
                        y3="0.02737877"
                        z3="1.7475303"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.88364009"
                        y3="2.01481128"
                        z3="-0.1413474"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.92349122"
                        y3="0.8109068"
                        z3="-1.45817524"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.09175203"
                        y3="1.69104592"
                        z3="0.59296358"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.07972937"
                        y3="0.77151666"
                        z3="-1.97651545"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.10151058"
                        y3="2.071738"
                        z3="1.68315572"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.97895611"
                        y3="-2.00823575"
                        z3="1.83403804"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.24170576"
                        y3="0.7110805"
                        z3="-1.97647724"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.74611188"
                        y3="-4.01497838"
                        z3="-1.82429134"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.05550422"
                        y3="-4.48987696"
                        z3="1.55799666"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.74769591"
                        y3="2.74193995"
                        z3="-0.58551818"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.42753515"
                        y3="-5.50554133"
                        z3="-0.29705925"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-11.01735734"
                        y3="0.20291357"
                        z3="0.24650106"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-11.4642881"
                        y3="1.22545419"
                        z3="-1.1617089"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-11.19599314"
                        y3="-0.54146737"
                        z3="-1.37854256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.7942999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17,26H,4,10-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,27,29,13,23,15,25,28,24,14,11,12,7,8,9,10,22,26,16,19,18,21,20,17,1,6,4,5,3,2/E:(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:58ClSO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s5;s11;s12;s13;s15;s3s6s14;s16;s16;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s22;s23;s24;s25;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020495</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H28ClN3OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.31071"
                        y3="3.96818"
                        z3="1.65492"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.01997"
                        y3="-1.14722"
                        z3="-2.05368"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.87243"
                        y3="0.40683"
                        z3="1.22172"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.79728"
                        y3="0.47034"
                        z3="0.01423"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.68499"
                        y3="0.62627"
                        z3="0.35036"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-9.42592"
                        y3="0.60105"
                        z3="-1.03154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67201"
                        y3="1.03353"
                        z3="-1.04518"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.40968"
                        y3="0.69456"
                        z3="1.34753"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.07251"
                        y3="0.40223"
                        z3="-0.98259"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.80942"
                        y3="0.06224"
                        z3="1.40925"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4055"
                        y3="0.96438"
                        z3="-0.08473"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.07142"
                        y3="0.11289"
                        z3="0.45448"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.60355"
                        y3="0.06325"
                        z3="0.67352"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.0733"
                        y3="0.94781"
                        z3="-0.37025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.01104"
                        y3="0.59405"
                        z3="0.53459"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.16755"
                        y3="-0.09401"
                        z3="0.26019"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-8.52093"
                        y3="0.62171"
                        z3="0.02079"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.44183"
                        y3="0.66112"
                        z3="0.05435"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.24507"
                        y3="-1.57777"
                        z3="0.12187"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.36366"
                        y3="0.28214"
                        z3="-0.96055"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.05075"
                        y3="-2.1794"
                        z3="-0.88522"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.76351"
                        y3="1.78775"
                        z3="0.86031"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.55001"
                        y3="-2.44601"
                        z3="1.00959"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.54396"
                        y3="1.02383"
                        z3="-1.19304"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.11379"
                        y3="-3.58193"
                        z3="-1.04204"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.93472"
                        y3="2.51959"
                        z3="0.6087"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.60502"
                        y3="-3.84692"
                        z3="0.86241"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.83635"
                        y3="2.16303"
                        z3="-0.41332"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.37752"
                        y3="-4.41823"
                        z3="-0.17573"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-10.85999"
                        y3="0.3597"
                        z3="-0.83276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.77711"
                        y3="2.14391"
                        z3="-0.94512"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21686"
                        y3="0.81809"
                        z3="-2.02997"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77514"
                        y3="0.23304"
                        z3="2.12555"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4957"
                        y3="1.7881"
                        z3="1.57383"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7068"
                        y3="0.86681"
                        z3="-1.75927"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.98655"
                        y3="-0.69113"
                        z3="-1.21174"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.70335"
                        y3="-1.04771"
                        z3="1.30765"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.26628"
                        y3="0.27521"
                        z3="2.39337"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.30951"
                        y3="2.02019"
                        z3="0.2836"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.12401"
                        y3="0.97265"
                        z3="-1.15488"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.14288"
                        y3="-0.96424"
                        z3="0.15395"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.38985"
                        y3="0.17422"
                        z3="1.5104"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.5144"
                        y3="-0.9677"
                        z3="0.28942"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.32123"
                        y3="0.02738"
                        z3="1.74753"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.88364"
                        y3="2.01481"
                        z3="-0.14135"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.92349"
                        y3="0.81091"
                        z3="-1.45818"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.09175"
                        y3="1.69105"
                        z3="0.59296"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.07973"
                        y3="0.77152"
                        z3="-1.97652"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.10151"
                        y3="2.07174"
                        z3="1.68316"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.97896"
                        y3="-2.00824"
                        z3="1.83404"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.24171"
                        y3="0.71108"
                        z3="-1.97648"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.74611"
                        y3="-4.01498"
                        z3="-1.82429"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.0555"
                        y3="-4.48988"
                        z3="1.5580"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.7477"
                        y3="2.74194"
                        z3="-0.58552"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.42754"
                        y3="-5.50554"
                        z3="-0.29706"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-11.01736"
                        y3="0.20291"
                        z3="0.2465"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-11.46429"
                        y3="1.22545"
                        z3="-1.16171"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-11.19599"
                        y3="-0.54147"
                        z3="-1.37854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <formula concise="C 24 H 28 Cl 1 N 3 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.7942999999997</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/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17,26H,4,10-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,27,29,13,23,15,25,28,24,14,11,12,7,8,9,10,22,26,16,19,18,21,20,17,1,6,4,5,3,2/E:(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:58ClSO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s5;s11;s12;s13;s15;s3s6s14;s16;s16;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s22;s23;s24;s25;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27595.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=000020495-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000020495</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000514 0.000083 0.090423 0.022540</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.332950e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2887.6007437979</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">856</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C24H28ClN3OS</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="6.185684"
                                 y3="-4.080276"
                                 z3="-0.75386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.911942"
                                 y3="1.74092"
                                 z3="1.711566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.985617"
                                 y3="-0.46364"
                                 z3="-1.141498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.910677"
                                 y3="-0.277403"
                                 z3="0.054469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.798899"
                                 y3="-0.495465"
                                 z3="-0.240155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-9.539677"
                                 y3="-0.145566"
                                 z3="1.097495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.787225"
                                 y3="-0.585715"
                                 z3="1.212606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.52386"
                                 y3="-0.793077"
                                 z3="-1.194965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.185635"
                                 y3="0.019958"
                                 z3="1.008982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.921501"
                                 y3="-0.186219"
                                 z3="-1.397968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.520532"
                                 y3="-0.741124"
                                 z3="0.262732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.183629"
                                 y3="-0.014071"
                                 z3="-0.457778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.491459"
                                 y3="-0.036345"
                                 z3="-0.677653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.18823"
                                 y3="-0.639435"
                                 z3="0.532532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.897194"
                                 y3="-0.52697"
                                 z3="-0.422174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.055983"
                                 y3="0.201383"
                                 z3="-0.308325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.634792"
                                 y3="-0.40472"
                                 z3="0.07728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.327766"
                                 y3="-0.492412"
                                 z3="0.062598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.138398"
                                 y3="1.678087"
                                 z3="-0.506372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.250878"
                                 y3="0.101642"
                                 z3="0.967246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.946091"
                                 y3="2.487737"
                                 z3="0.340621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.645706"
                                 y3="-1.772177"
                                 z3="-0.469812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.446179"
                                 y3="2.327255"
                                 z3="-1.566759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.428734"
                                 y3="-0.572773"
                                 z3="1.361049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.013759"
                                 y3="3.889481"
                                 z3="0.178816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.814507"
                                 y3="-2.432677"
                                 z3="-0.05959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.505812"
                                 y3="3.72529"
                                 z3="-1.737607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.717339"
                                 y3="-1.858812"
                                 z3="0.857014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.280224"
                                 y3="4.512465"
                                 z3="-0.853564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-10.972944"
                                 y3="0.04965"
                                 z3="0.848623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.895986"
                                 y3="-1.689895"
                                 z3="1.364155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.33133"
                                 y3="-0.156281"
                                 z3="2.12428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.88782"
                                 y3="-0.519925"
                                 z3="-2.056247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.61349"
                                 y3="-1.909226"
                                 z3="-1.170207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.821426"
                                 y3="-0.256474"
                                 z3="1.869645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.096066"
                                 y3="1.136573"
                                 z3="0.987042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.811774"
                                 y3="0.917877"
                                 z3="-1.547923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.379096"
                                 y3="-0.613082"
                                 z3="-2.309545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.428034"
                                 y3="-1.852962"
                                 z3="0.140746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.239038"
                                 y3="-0.50998"
                                 z3="1.307657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.251528"
                                 y3="1.103243"
                                 z3="-0.406637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.502293"
                                 y3="-0.309727"
                                 z3="-1.473249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.405722"
                                 y3="1.054783"
                                 z3="-0.53471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.20923"
                                 y3="-0.241449"
                                 z3="-1.732525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.002097"
                                 y3="-1.731196"
                                 z3="0.5490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.037935"
                                 y3="-0.262414"
                                 z3="1.562116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.97429"
                                 y3="-1.609352"
                                 z3="-0.232875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.194014"
                                 y3="-0.100786"
                                 z3="2.056876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.982747"
                                 y3="-2.231411"
                                 z3="-1.208436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.873654"
                                 y3="1.717508"
                                 z3="-2.272371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.127532"
                                 y3="-0.094474"
                                 z3="2.054838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.647533"
                                 y3="4.484964"
                                 z3="0.84441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.958395"
                                 y3="4.197555"
                                 z3="-2.560103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.626776"
                                 y3="-2.387258"
                                 z3="1.155349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.333829"
                                 y3="5.599108"
                                 z3="-0.979247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-11.129829"
                                 y3="-0.039207"
                                 z3="-0.238411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-11.580084"
                                 y3="-0.71828"
                                 z3="1.363001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.305956"
                                 y3="1.05137"
                                 z3="1.178065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 Cl 1 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.7942999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17,26H,4,10-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,27,29,13,23,15,25,28,24,14,11,12,7,8,9,10,22,26,16,19,18,21,20,17,1,6,4,5,3,2/E:(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:58ClSO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s5;s11;s12;s13;s15;s3s6s14;s16;s16;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s6;s22;s23;s24;s25;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2319276 0.0372344 0.0339520</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= 29890 NPrTT= 148952 LenC2= 20528 LenP2D= 60658.</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= 372 RedAO= T EigKep= 5.44D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 324 324 328 328 330 MxSgAt= 58 MxSgA2= 58.</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">-2026.67692747440</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.65041763868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026509835719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.01184445406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361426815373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.51849008270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.493354371356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.14113879987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.622648717172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19302967123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051890871360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19736193007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004332258834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19756675607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204825998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19760146520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034709139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19761009507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008629861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19798673681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000376641741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19799605261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009315801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19799120992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004842687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19799725886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006048936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19799739519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19799739819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19799739861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19799739869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2027.19799739872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-2027.19799740</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">2.018855845711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.053268902928e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.599034442368e+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=      438898 IEndB=      438898 NGot=   939524096 MDV=   939240595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939240595 LenY=   939101770</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 939523140 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 560000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 6.45D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 1.61D+02 2.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 8.96D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 9.80D-04 3.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 2.57D-07 3.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 3.72D-11 4.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 6.66D-15 8.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 823 with 177 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 324.86 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">393.675 -29.670 339.399 38.145 6.752 241.514</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.638 -27.457 635.925 119.707 46.098 494.628</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">PT10883.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T22:06:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-100.70360 -88.10522 -18.72746 -14.02945 -13.98949 -13.98746 -9.99857 -9.97041 -9.95112 -9.94848 -9.93800 -9.93161 -9.92821 -9.92735 -9.92652 -9.92605 -9.92480 -9.92264 -9.91864 -9.91796 -9.91703 -9.91684 -9.91674 -9.91669 -9.91613 -9.91525 -9.91496 -9.91379 -9.90655 -9.90301 -9.18262 -7.70684 -7.00837 -6.99463 -6.99434 -5.72984 -5.72500 -5.71618 -0.94058 -0.85784 -0.84046 -0.82314 -0.82168 -0.80208 -0.77403 -0.74830 -0.73028 -0.71115 -0.70023 -0.69241 -0.68831 -0.68025 -0.66197 -0.64714 -0.63003 -0.61284 -0.58534 -0.57639 -0.56315 -0.56041 -0.55036 -0.53887 -0.52750 -0.52385 -0.49849 -0.48931 -0.47592 -0.46066 -0.45358 -0.44230 -0.43532 -0.43225 -0.42763 -0.42011 -0.41785 -0.41370 -0.40755 -0.40293 -0.40239 -0.39868 -0.39609 -0.39335 -0.38584 -0.37771 -0.37430 -0.36556 -0.36188 -0.35666 -0.35065 -0.34666 -0.34513 -0.34268 -0.33849 -0.33401 -0.33359 -0.32804 -0.32120 -0.30989 -0.30969 -0.30682 -0.30274 -0.29944 -0.29589 -0.29137 -0.28697 -0.28565 -0.27021 -0.26958 -0.26195 -0.23741 -0.23069 -0.21529 -0.21452 -0.20012 -0.18666 -0.16631 -0.16489</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.07661 -0.05229 -0.04962 -0.04539 -0.01828 -0.01821 -0.00007 0.00326 0.02968 0.04644 0.07393 0.07876 0.08095 0.08862 0.09133 0.09306 0.09846 0.10318 0.10727 0.11110 0.11293 0.11900 0.12314 0.12605 0.12910 0.13043 0.13394 0.13847 0.14280 0.14399 0.14783 0.14909 0.15050 0.15375 0.15641 0.16296 0.16532 0.17302 0.17468 0.17536 0.17832 0.17988 0.18803 0.19142 0.19601 0.19824 0.19995 0.20939 0.21202 0.21333 0.21875 0.22252 0.22390 0.23026 0.23342 0.23447 0.23574 0.24400 0.24624 0.25007 0.25519 0.25709 0.26140 0.26422 0.27213 0.27373 0.27818 0.28267 0.28731 0.29802 0.30006 0.30896 0.31905 0.32306 0.32783 0.33044 0.33272 0.33641 0.34255 0.34487 0.34941 0.35053 0.35165 0.35611 0.35752 0.36006 0.36805 0.36850 0.36967 0.37105 0.37563 0.37862 0.38550 0.38671 0.39150 0.39559 0.39987 0.40244 0.40346 0.41116 0.41409 0.41686 0.41973 0.42745 0.43176 0.43582 0.44169 0.44968 0.45206 0.45732 0.46215 0.47153 0.48026 0.48748 0.49440 0.49956 0.50287 0.50645 0.51401 0.51720 0.52264 0.52540 0.53997 0.54394 0.55219 0.55809 0.56254 0.57162 0.58821 0.59135 0.59404 0.60096 0.61146 0.61314 0.61818 0.62730 0.63600 0.63853 0.64565 0.67112 0.67614 0.69326 0.69568 0.71090 0.71600 0.73958 0.74938 0.76185 0.76543 0.77442 0.78119 0.79939 0.82165 0.82400 0.83222 0.84427 0.84673 0.85545 0.86096 0.87235 0.88418 0.89430 0.89818 0.90907 0.91746 0.92370 0.92806 0.93662 0.93995 0.94409 0.95079 0.95989 0.97012 0.98391 0.99422 0.99537 1.00387 1.01786 1.02152 1.03121 1.03635 1.04740 1.05414 1.07571 1.08401 1.09294 1.10559 1.11323 1.11541 1.12180 1.12533 1.13104 1.13724 1.14867 1.16384 1.17769 1.19204 1.20369 1.21425 1.22856 1.23284 1.24488 1.25764 1.28121 1.28593 1.31324 1.32266 1.35423 1.36480 1.40453 1.42034 1.44127 1.48594 1.51510 1.57454 1.61614 1.69646 5.12624 5.15299 5.26576 5.87549 5.90706 5.91041 7.52447 8.81641 22.27358 22.41625 22.43336 22.49660 22.50942 22.53949 22.54302 22.56225 22.56936 22.58088 22.58777 22.59162 22.61634 22.63159 22.65971 22.66466 22.66678 22.67475 22.68150 22.68225 22.69972 22.74710 22.77239 22.78602 31.46704 31.54957 31.55539 41.56287 191.79766 217.71917</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl S O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.065211 0.202864 -0.279180 -0.076224 -0.076836 -0.384338 -0.380949 -0.361718 -0.354722 -0.379508 -0.343540 -0.330885 -0.493338 -0.542357 -0.283598 0.210687 0.257044 0.463022 0.382671 -0.397722 -0.360251 -0.364411 -0.374384 -0.259392 -0.286033 -0.113990 -0.262684 -0.238889 -0.234545 -0.607059 0.184279 0.206898 0.196321 0.189350 0.195975 0.185502 0.186580 0.212306 0.177189 0.219626 0.180520 0.256839 0.265574 0.206896 0.251238 0.206680 0.221471 0.301451 0.275677 0.256123 0.254177 0.250364 0.232733 0.259936 0.233750 0.277755 0.225045 0.225219</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.065211 0.202864 -0.279180 -0.076224 -0.076836 -0.082887 0.010229 0.023954 0.026755 0.019378 0.053276 0.106474 -0.020867 -0.084440 -0.062127 0.210687 0.257044 0.463022 0.382671 -0.397722 -0.360251 -0.088734 -0.118261 -0.005216 -0.035670 -0.113990 -0.029952 0.021047 -0.000795 0.120961</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">-7.41979816e-01 8.32398992e-01 1.29462654e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.93674646e+02 -2.96702666e+01 3.39398603e+02 3.81453884e+01 6.75243653e+00 2.41513708e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.4970 -4.6763 -0.0014 -0.0007 0.0007 2.1328 5.2995 12.0657 16.6349</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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      </module>
   </module>
</module>
