<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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="S"
                        id="a1"
                        x3="1.2855"
                        y3="-1.1392"
                        z3="1.4575"/>
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                        x3="-0.8164"
                        y3="3.4013"
                        z3="-1.0452"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.6532"
                        y3="-3.8647"
                        z3="1.5036"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.4682"
                        y3="2.3359"
                        z3="-0.4986"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.3719"
                        y3="-0.8173"
                        z3="-0.0655"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8631"
                        y3="-2.1076"
                        z3="0.5828"/>
                  <atom elementType="N" id="a7" x3="2.9477" y3="0.7418" z3="0.3307"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.5424"
                        y3="-1.5712"
                        z3="0.2491"/>
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                        x3="-3.1463"
                        y3="-0.0288"
                        z3="0.0835"/>
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                        x3="-4.3049"
                        y3="-2.2575"
                        z3="0.1977"/>
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                        x3="-1.9130"
                        y3="-0.8812"
                        z3="-0.2163"/>
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                        x3="-3.1343"
                        y3="-2.5829"
                        z3="1.1228"/>
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                        x3="-5.5783"
                        y3="-0.2133"
                        z3="-0.4114"/>
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                        x3="-0.6953"
                        y3="-2.8275"
                        z3="0.8378"/>
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                        y3="-2.2662"
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                        x3="-6.5824"
                        y3="-0.9210"
                        z3="-1.1141"/>
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                        id="a17"
                        x3="-5.8509"
                        y3="1.1340"
                        z3="-0.0751"/>
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                        id="a18"
                        x3="-7.7902"
                        y3="-0.3157"
                        z3="-1.4610"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.0589"
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                        z3="-0.4219"/>
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                        x3="-8.0286"
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                        z3="-0.5962"/>
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                        z3="-1.1845"/>
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                        y3="-2.2461"
                        z3="-0.7210"/>
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                        x3="1.0366"
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                        z3="-0.3737"/>
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                        x3="1.9616"
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                        z3="1.8376"/>
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                        x3="7.2239"
                        y3="-0.6150"
                        z3="-1.5385"/>
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                        y3="-1.9426"
                        z3="-1.3083"/>
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                        x3="0.0847"
                        y3="3.0727"
                        z3="-0.1103"/>
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                        x3="1.0098"
                        y3="3.3754"
                        z3="2.1010"/>
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                        x3="0.0713"
                        y3="3.7164"
                        z3="1.1272"/>
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                        z3="-0.6063"/>
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                        id="a37"
                        x3="-5.2255"
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                        x3="-4.1895"
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                        z3="-0.7521"/>
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                        id="a39"
                        x3="-1.0226"
                        y3="-0.2724"
                        z3="-0.0529"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.9163"
                        y3="-1.1918"
                        z3="-1.2683"/>
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                        id="a41"
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                        z3="1.3033"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.2676"
                        y3="-2.0945"
                        z3="2.0960"/>
                  <atom elementType="H"
                        id="a43"
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                        z3="-0.7181"/>
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                        id="a44"
                        x3="1.2597"
                        y3="-3.1045"
                        z3="0.0760"/>
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                        x3="-6.4263"
                        y3="-1.9555"
                        z3="-1.4116"/>
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                        y3="1.7260"
                        z3="0.4770"/>
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                        y3="-0.8788"
                        z3="-2.0030"/>
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                        x3="-7.2462"
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                        z3="-0.1500"/>
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                        id="a49"
                        x3="-8.9691"
                        y3="1.4855"
                        z3="-1.3848"/>
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                        id="a50"
                        x3="6.6407"
                        y3="1.4385"
                        z3="-1.3767"/>
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                        id="a51"
                        x3="5.3829"
                        y3="-3.2869"
                        z3="-0.5424"/>
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                        id="a52"
                        x3="1.0387"
                        y3="1.5906"
                        z3="-1.3399"/>
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                        id="a53"
                        x3="2.6895"
                        y3="2.1317"
                        z3="2.6017"/>
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                        id="a54"
                        x3="8.1804"
                        y3="-0.3783"
                        z3="-1.9954"/>
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                        id="a55"
                        x3="7.5535"
                        y3="-2.7417"
                        z3="-1.5837"/>
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                        id="a56"
                        x3="0.9994"
                        y3="3.8767"
                        z3="3.0644"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-0.6701"
                        y3="4.4830"
                        z3="1.3320"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <formula concise="C 26 H 23 F 1 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">451.3672031999996</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/C26H23FN4O2S/c27-19-7-6-10-21(17-19)31-25(33)22-11-4-5-12-23(22)28-26(31)34-18-24(32)30-15-13-29(14-16-30)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,30,31,33,34,16,17,29,26,27,9,10,11,12,28,15,32,13,25,22,24,14,23,20,2,8,5,6,7,3,4,1/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,32.1,33.1/rA:57SFO1O1NNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s3s6;s1s14;s13;s13;s16;s17;s1s7s8;s18s19;;s4s7s22;s8s22;s7;s22;s24;s25;s25;s26;s27s30;s2s28;s29;s32s33;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s19;s21;s26;s27;s28;s29;s30;s31;s33;s34;/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-8521.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=000063909.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000063909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">32 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 22 22 22 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">15 20 32 14 23 9 10 13 11 12 14 20 23 25 20 24 11 35 36 12 37 38 39 40 41 42 16 17 15 43 44 18 45 19 46 21 47 21 48 49 23 24 26 27 28 29 30 50 31 51 32 52 33 53 31 54 55 34 34 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7981 1.762 1.3394 1.2332 1.2289 1.4649 1.4656 1.3928 1.4646 1.4606 1.3954 1.4061 1.4103 1.4368 1.2955 1.3989 1.5289 1.097 1.097 1.5271 1.0968 1.0967 1.0909 1.0969 1.0952 1.097 1.4152 1.4151 1.509 1.0924 1.0957 1.3948 1.0877 1.3949 1.0877 1.3948 1.0861 1.395 1.086 1.086 1.4791 1.3957 1.4001 1.3998 1.3886 1.3886 1.3942 1.0863 1.3954 1.0875 1.3949 1.0866 1.3948 1.0866 1.3927 1.0861 1.0861 1.395 1.3948 1.0861 1.086</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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 9 9 10 11 11 12 20 20 23 20 5 5 5 11 11 35 5 5 5 12 12 37 6 6 6 9 9 39 6 6 6 10 10 41 5 5 16 3 3 6 1 1 1 14 14 43 13 13 18 13 13 19 16 16 21 17 17 21 1 1 7 18 18 19 23 23 24 4 4 7 8 8 22 7 7 28 22 22 30 24 24 31 25 25 32 25 25 33 26 26 31 27 27 30 2 2 28 29 29 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">20 10 13 13 12 14 14 23 25 25 24 11 35 36 35 36 36 12 37 38 37 38 38 9 39 40 39 40 40 10 41 42 41 42 42 16 17 17 6 15 15 14 43 44 43 44 44 18 45 45 19 46 46 21 47 47 21 48 48 7 8 8 19 49 49 24 26 26 7 22 22 22 27 27 28 29 29 30 50 50 31 51 51 32 52 52 33 53 53 31 54 54 30 55 55 28 34 34 34 56 56 33 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">99.5686 118.1911 121.0981 120.6871 116.3938 124.0717 119.533 120.4829 122.818 116.6718 118.6075 110.7837 109.2266 111.0553 109.9519 107.7956 107.9759 110.685 110.8232 109.2463 108.0084 109.8655 108.1681 112.7893 110.9625 106.6346 108.5349 110.0908 107.7054 111.9524 110.1203 106.7895 110.0546 110.4513 107.3221 121.3999 121.3796 117.2205 124.1353 119.6443 116.2199 107.6756 112.1386 109.8465 112.6863 107.6317 106.7622 121.3895 120.6369 117.9689 121.3857 120.6731 117.9358 120.0058 120.0274 119.9666 120.002 120.0287 119.969 120.1546 115.389 124.3347 119.9965 120.0046 119.9989 118.8424 120.5008 120.6463 126.0848 118.3891 115.4692 122.1675 118.8661 118.9548 119.536 119.5576 120.9064 119.7999 121.4045 118.7954 120.6198 120.1974 119.1824 119.5444 120.9646 119.491 119.5508 120.9459 119.5032 119.9975 119.9959 120.0065 119.9815 119.9809 120.0374 120.036 119.9693 119.9947 119.9977 120.0001 120.0023 120.0061 119.9738 120.0201</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="153">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">20 20 20 15 15 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 23 23 25 25 20 20 25 25 20 20 23 23 24 24 20 20 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 5 5 17 17 5 5 16 16 3 3 3 6 6 6 13 13 45 45 13 13 46 46 16 16 47 47 17 17 48 48 24 24 26 26 23 23 26 26 23 23 24 24 8 8 22 22 7 7 29 29 7 7 28 28 22 22 50 50 24 24 51 51 25 25 52 52 25 25 53 53 26 26 54 54 2 2 28 28 29 29 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">15 15 15 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 20 20 20 20 23 23 23 23 25 25 25 25 20 20 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 31 31 31 31 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">14 43 44 7 8 11 35 36 11 35 36 12 37 38 12 37 38 16 17 16 17 9 39 40 9 39 40 10 41 42 10 41 42 3 15 3 15 1 8 1 8 4 22 4 22 28 29 28 29 1 7 22 27 6 39 40 6 39 40 6 39 40 6 41 42 6 41 42 6 41 42 18 45 18 45 19 46 19 46 1 43 44 1 43 44 21 47 21 47 21 48 21 48 19 49 19 49 18 49 18 49 4 7 4 7 8 27 8 27 30 50 30 50 31 51 31 51 32 52 32 52 33 53 33 53 31 54 31 54 30 55 30 55 2 34 2 34 34 56 34 56 27 55 27 55 33 57 33 57 32 57 32 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">179.9925 -55.4896 63.0562 123.8397 -59.9976 29.5036 -91.7556 149.2653 -152.2544 86.4865 -32.4927 23.6834 143.4951 -97.4182 -154.5662 -34.7545 84.3322 151.8027 -28.1774 -29.999 150.0209 22.0727 144.0916 -98.8843 -158.3736 -36.3548 80.6693 32.4293 155.2091 -88.5755 -147.1458 -24.3659 91.8494 -179.5352 0.7203 0.0053 -179.7392 172.5749 -3.2263 -9.391 174.8078 179.541 2.3449 1.3898 -175.8062 -88.1662 91.8975 89.9379 -89.9984 -174.9126 1.069 1.8028 -179.455 -54.2039 -177.5806 64.7626 66.6264 -56.7503 -174.4071 -175.8997 60.7235 -56.9332 -56.5389 -179.356 62.3227 -178.0251 59.1577 -59.1636 64.1954 -58.6217 -176.943 -179.9664 -0.7717 0.0145 179.2093 179.9759 -0.8854 -0.0051 179.1336 -90.0521 145.7605 28.3182 89.7046 -34.4828 -151.9251 -0.0165 179.8202 -179.232 0.6047 -0.0024 179.8123 -179.1639 0.6508 0.0085 -179.9855 -179.8283 0.1777 0.0008 179.9948 -179.814 0.1799 -177.1231 0.3012 1.7103 179.1347 -2.4303 178.8286 178.7381 -0.0031 -178.8373 0.9921 -0.025 179.8044 -178.8151 0.9582 -0.0319 179.7415 -179.9374 0.1428 -0.002 -179.9217 179.9345 0.0 -0.001 -179.9354 0.088 179.9785 -179.7458 0.1447 0.0951 179.9657 -179.6805 0.1901 179.9706 -0.005 -0.1084 179.9159 0.0109 -179.9983 179.9463 -0.063 -0.1229 -179.9934 179.9867 0.1161 -179.9607 0.0413 0.015 -179.983 -0.0179 179.9801 179.9913 -0.0107</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">328</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 32385 NPrTT= 165807 LenC2= 24424 LenP2D= 72008.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 394 RedAO= T EigKep= 6.55D-04 NBF= 394</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 328</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="318">3.60895 3.47914 2.65884 2.40732 2.38079 2.78238 2.79117 2.65447 2.80089 2.80017 2.61902 2.65320 2.74254 2.75520 2.48524 2.65594 2.91202 2.10229 2.08770 2.90514 2.09250 2.10206 2.08447 2.09624 2.08398 2.09448 2.70355 2.70304 2.88951 2.08651 2.07569 2.66364 2.06807 2.66361 2.06844 2.67205 2.07204 2.67236 2.07203 2.06868 2.78748 2.70592 2.68175 2.68611 2.66632 2.66826 2.65452 2.06904 2.65524 2.06763 2.65280 2.06542 2.66805 2.06698 2.69033 2.06869 2.07016 2.65561 2.67073 2.06777 2.06657 1.74057 2.04107 2.12903 2.11295 2.03562 2.17239 2.07286 2.11791 2.11750 2.04767 2.07520 1.93983 1.95580 1.90755 1.91324 1.87154 1.87273 1.93328 1.90973 1.94943 1.88384 1.91350 1.87190 1.93212 1.92373 1.92572 1.90167 1.90238 1.87714 1.93644 1.87831 1.91923 1.93513 1.91862 1.87474 2.10752 2.12008 2.05558 2.13214 2.09525 2.05575 1.93612 1.82696 1.85350 2.01936 1.88353 1.93769 2.10729 2.10093 2.07465 2.10709 2.10339 2.07218 2.11368 2.07622 2.09323 2.11393 2.07607 2.09309 2.00526 2.10948 2.16843 2.06875 2.10735 2.10707 2.09478 2.09147 2.09694 2.09669 2.19516 1.99132 2.11864 2.08144 2.08310 2.08077 2.08362 2.11864 2.09416 2.06355 2.12548 2.09281 2.06760 2.12277 2.04943 2.12484 2.10886 2.08301 2.09011 2.11006 2.09301 2.09720 2.09297 2.10634 2.08817 2.08867 2.06242 2.07101 2.14975 2.10504 2.09190 2.08624 2.06045 2.09475 2.12798 -2.29180 -0.10209 1.94921 -3.05644 0.08987 0.59174 -1.55566 2.65400 -2.56753 1.56825 -0.50527 0.38555 2.46033 -1.75291 -2.73854 -0.66376 1.40619 2.92346 -0.22079 -0.23653 2.90240 0.37768 2.48286 -1.72971 -2.83813 -0.73295 1.33767 0.59538 2.71528 -1.53095 -2.47642 -0.35652 1.68044 -3.08248 0.04939 -0.01657 3.11530 -3.13016 0.00653 0.02740 -3.11909 3.13421 -0.01038 -0.02274 3.11586 -1.59319 1.56679 1.56375 -1.55945 -3.14109 0.00568 -0.01318 3.13192 -0.99942 -3.11767 1.12177 1.17225 -0.94600 -2.98974 -3.08332 1.08162 -0.96213 -1.00570 -3.09191 1.12098 -3.09607 1.10090 -0.96939 1.15352 -0.93269 -3.00298 3.14107 -0.02788 0.00204 3.11627 3.13432 -0.04273 -0.00985 3.09628 -1.69250 2.51336 0.33117 1.45859 -0.61873 -2.80091 0.00617 3.13659 -3.10847 0.02195 0.00970 3.13646 -3.09706 0.02970 -0.00651 3.13815 -3.13682 0.00784 -0.00139 3.13713 -3.12801 0.01051 3.14141 0.00301 0.00298 -3.13542 0.00860 -3.13650 -3.13616 0.00192 3.13778 -0.00287 -0.00065 -3.14130 3.13668 -0.00765 -0.00147 3.13738 -3.13300 -0.00181 -0.01018 3.12101 3.13227 -0.00530 0.00947 -3.12810 -0.00107 -3.14144 3.13955 -0.00082 -0.00023 3.14079 -3.13900 0.00203 -3.13983 0.00380 0.01207 -3.12748 -0.00213 3.14018 3.13540 -0.00548 0.00152 -3.13950 -3.14129 0.00087 -3.13638 0.00142 0.00317 3.14096 -0.00401 3.14146 3.13687 -0.00084</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">0.000111 0.000017 0.009288 0.001752</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.303905e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 22 22 22 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">15 20 32 14 23 9 10 13 11 12 14 20 23 25 20 24 11 35 36 12 37 38 39 40 41 42 16 17 15 43 44 18 45 19 46 21 47 21 48 49 23 24 26 27 28 29 30 50 31 51 32 52 33 53 31 54 55 34 34 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.91 1.841 1.4071 1.2739 1.2598 1.4724 1.477 1.4046 1.4822 1.4818 1.3858 1.404 1.4513 1.4579 1.3151 1.4054 1.5409 1.1124 1.1048 1.5373 1.1073 1.1123 1.103 1.1093 1.1028 1.1084 1.4306 1.4303 1.529 1.104 1.0985 1.4095 1.0944 1.4095 1.0946 1.414 1.0965 1.4141 1.0965 1.0947 1.4751 1.4319 1.4191 1.4214 1.4109 1.412 1.4047 1.0949 1.4051 1.0941 1.4038 1.093 1.4118 1.0938 1.4237 1.0947 1.0955 1.4052 1.4133 1.0942 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 9 9 10 11 11 12 20 20 23 20 5 5 5 11 11 35 5 5 5 12 12 37 6 6 6 9 9 39 6 6 6 10 10 41 5 5 16 3 3 6 1 1 1 14 14 43 13 13 18 13 13 19 16 16 21 17 17 21 1 1 7 18 18 19 23 23 24 4 4 7 8 8 22 7 7 28 22 22 30 24 24 31 25 25 32 25 25 33 26 26 31 27 27 30 2 2 28 29 29 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">20 10 13 13 12 14 14 23 25 25 24 11 35 36 35 36 36 12 37 38 37 38 38 9 39 40 39 40 40 10 41 42 41 42 42 16 17 17 6 15 15 14 43 44 43 44 44 18 45 45 19 46 46 21 47 47 21 48 48 7 8 8 19 49 49 24 26 26 7 22 22 22 27 27 28 29 29 30 50 50 31 51 51 32 52 52 33 53 53 31 54 54 30 55 55 28 34 34 34 56 56 33 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">99.7303 116.9438 121.9806 121.0691 116.6232 124.4915 118.7632 121.3488 121.3305 117.3145 118.902 111.1335 112.0532 109.295 109.6257 107.238 107.3051 110.7679 109.4176 111.6952 107.9374 109.6334 107.2543 110.7085 110.225 110.3357 108.9549 108.9895 107.5539 110.9462 107.6243 109.9608 110.8755 109.9374 107.4073 120.7643 121.4604 117.7752 122.1524 120.0477 117.7975 110.9094 104.6775 106.1748 115.7447 107.917 111.0166 120.7416 120.3796 118.8608 120.7303 120.5151 118.7247 121.1004 118.9617 119.9348 121.1152 118.953 119.9264 114.8986 120.863 124.2376 118.5339 120.7425 120.7233 120.0178 119.8341 120.1478 120.1408 125.7635 114.0954 121.3926 119.2561 119.351 119.2384 119.369 121.3839 119.9855 118.2424 121.772 119.9117 118.4682 121.6199 117.4226 121.747 120.8277 119.3557 119.7573 120.8866 119.9225 120.1604 119.9171 120.6814 119.6467 119.6719 118.1687 118.6553 123.1759 120.6045 119.8577 119.5378 118.0547 120.019 121.926</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="152">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">20 20 20 15 15 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 23 23 25 25 20 20 25 25 20 20 23 23 24 24 20 20 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 5 5 17 17 5 5 16 16 3 3 3 6 6 6 13 13 45 45 13 13 46 46 16 16 47 47 17 17 48 48 24 24 26 26 23 23 26 26 23 23 24 24 8 8 22 22 7 7 29 29 7 7 28 28 22 22 50 50 24 24 51 51 25 25 52 52 25 25 53 53 26 26 54 54 2 2 28 28 29 29 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">15 15 15 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 20 20 20 20 23 23 23 23 25 25 25 25 20 20 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 31 31 31 31 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">14 43 44 7 8 11 35 36 11 35 36 12 37 38 12 37 38 16 17 16 17 9 39 40 9 39 40 10 41 42 10 41 42 3 15 3 15 1 8 1 8 4 22 4 22 28 29 28 29 1 7 22 27 6 39 40 6 39 40 6 39 40 6 41 42 6 41 42 6 41 42 18 45 18 45 19 46 19 46 1 43 44 1 43 44 21 47 21 47 21 48 21 48 19 49 19 49 18 49 18 49 4 7 4 7 8 27 8 27 30 50 30 50 31 51 31 51 32 52 32 52 33 53 33 53 31 54 31 54 30 55 30 55 2 34 2 34 34 56 34 56 27 55 27 55 33 57 33 57 32 57 32</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.2855"
                                 y3="-1.1392"
                                 z3="1.4575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.8164"
                                 y3="3.4013"
                                 z3="-1.0452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.6532"
                                 y3="-3.8647"
                                 z3="1.5036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.4682"
                                 y3="2.3359"
                                 z3="-0.4986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.3719"
                                 y3="-0.8173"
                                 z3="-0.0655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.8631"
                                 y3="-2.1076"
                                 z3="0.5828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.9477" y3="0.7418" z3="0.3307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.5424"
                                 y3="-1.5712"
                                 z3="0.2491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1463"
                                 y3="-0.0288"
                                 z3="0.0835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3049"
                                 y3="-2.2575"
                                 z3="0.1977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9130"
                                 y3="-0.8812"
                                 z3="-0.2163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1343"
                                 y3="-2.5829"
                                 z3="1.1228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.5783"
                                 y3="-0.2133"
                                 z3="-0.4114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6953"
                                 y3="-2.8275"
                                 z3="0.8378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5758"
                                 y3="-2.2662"
                                 z3="0.2494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.5824"
                                 y3="-0.9210"
                                 z3="-1.1141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.8509"
                                 y3="1.1340"
                                 z3="-0.0751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.7902"
                                 y3="-0.3157"
                                 z3="-1.4610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.0589"
                                 y3="1.7392"
                                 z3="-0.4219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.7188"
                                 y3="-0.6245"
                                 z3="0.5713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.0286"
                                 y3="1.0143"
                                 z3="-1.1149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.1157"
                                 y3="0.1004"
                                 z3="-0.5962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.1637"
                                 y3="1.1742"
                                 z3="-0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.7537"
                                 y3="-1.2267"
                                 z3="-0.3601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.9664"
                                 y3="1.7555"
                                 z3="0.6027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.3478"
                                 y3="0.4102"
                                 z3="-1.1845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.6426"
                                 y3="-2.2461"
                                 z3="-0.7210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.0366"
                                 y3="2.0877"
                                 z3="-0.3737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.9616"
                                 y3="2.3904"
                                 z3="1.8376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.2239"
                                 y3="-0.6150"
                                 z3="-1.5385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.8715"
                                 y3="-1.9426"
                                 z3="-1.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.0847"
                                 y3="3.0727"
                                 z3="-0.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.0098"
                                 y3="3.3754"
                                 z3="2.1010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.0713"
                                 y3="3.7164"
                                 z3="1.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.0909"
                                 y3="0.3629"
                                 z3="1.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.1401"
                                 y3="0.8241"
                                 z3="-0.6063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.2255"
                                 y3="-2.6091"
                                 z3="0.6792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.1895"
                                 y3="-2.7936"
                                 z3="-0.7521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.0226"
                                 y3="-0.2724"
                                 z3="-0.0529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.9163"
                                 y3="-1.1918"
                                 z3="-1.2683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.0870"
                                 y3="-3.6621"
                                 z3="1.3033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.2676"
                                 y3="-2.0945"
                                 z3="2.0960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.4156"
                                 y3="-1.7850"
                                 z3="-0.7181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.2597"
                                 y3="-3.1045"
                                 z3="0.0760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.4263"
                                 y3="-1.9555"
                                 z3="-1.4116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.1244"
                                 y3="1.7260"
                                 z3="0.4770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.5444"
                                 y3="-0.8788"
                                 z3="-2.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.2462"
                                 y3="2.7738"
                                 z3="-0.1500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.9691"
                                 y3="1.4855"
                                 z3="-1.3848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.6407"
                                 y3="1.4385"
                                 z3="-1.3767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.3829"
                                 y3="-3.2869"
                                 z3="-0.5424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.0387"
                                 y3="1.5906"
                                 z3="-1.3399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.6895"
                                 y3="2.1317"
                                 z3="2.6017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.1804"
                                 y3="-0.3783"
                                 z3="-1.9954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.5535"
                                 y3="-2.7417"
                                 z3="-1.5837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.9994"
                                 y3="3.8767"
                                 z3="3.0644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.6701"
                                 y3="4.4830"
                                 z3="1.3320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 23 F 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">451.3672031999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23FN4O2S/c27-19-7-6-10-21(17-19)31-25(33)22-11-4-5-12-23(22)28-26(31)34-18-24(32)30-15-13-29(14-16-30)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,30,31,33,34,16,17,29,26,27,9,10,11,12,28,15,32,13,25,22,24,14,23,20,2,8,5,6,7,3,4,1/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,32.1,33.1/rA:57SFO1O1NNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s3s6;s1s14;s13;s13;s16;s17;s1s7s8;s18s19;;s4s7s22;s8s22;s7;s22;s24;s25;s25;s26;s27s30;s2s28;s29;s32s33;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s19;s21;s26;s27;s28;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2102610 0.0560425 0.0481430</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="119">-14.03958 -14.01533 -14.01446 -10.02096 -10.01713 -10.01215 -10.00661 -9.97738 -9.95660 -9.95139 -9.94710 -9.94235 -9.94109 -9.94000 -9.93719 -9.93690 -9.93485 -9.93328 -9.92974 -9.92930 -9.92139 -9.91931 -9.91829 -9.91618 -9.89654 -9.89652 -9.89343 -9.89331 -9.88722 -7.71224 -5.73588 -5.73003 -5.72020 -1.15885 -0.99407 -0.97220 -0.94115 -0.89490 -0.87618 -0.85867 -0.81462 -0.80474 -0.77318 -0.76875 -0.72914 -0.72485 -0.71467 -0.71186 -0.70081 -0.69485 -0.67445 -0.66157 -0.63881 -0.62668 -0.62365 -0.59811 -0.58907 -0.57875 -0.56401 -0.56332 -0.54224 -0.53894 -0.53529 -0.52273 -0.50007 -0.48703 -0.48209 -0.47799 -0.47568 -0.47081 -0.46431 -0.46106 -0.44961 -0.44178 -0.43485 -0.43234 -0.42923 -0.42273 -0.41517 -0.41416 -0.40309 -0.40014 -0.39591 -0.39291 -0.39174 -0.38873 -0.37646 -0.37528 -0.37282 -0.36665 -0.36281 -0.36137 -0.35927 -0.35417 -0.34979 -0.34773 -0.34355 -0.34051 -0.33579 -0.33401 -0.32973 -0.32779 -0.32140 -0.30888 -0.30755 -0.29635 -0.27699 -0.26586 -0.24799 -0.24588 -0.24497 -0.24173 -0.23133 -0.22575 -0.22225 -0.21492 -0.20945 -0.20608 -0.16409</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="270">-0.08943 -0.08184 -0.07037 -0.05814 -0.04081 -0.02957 -0.02382 -0.01669 0.00410 0.02298 0.04157 0.05029 0.05887 0.06849 0.07674 0.07830 0.08635 0.09334 0.09564 0.10033 0.10597 0.10829 0.11152 0.11477 0.12011 0.12355 0.12599 0.12711 0.13114 0.13211 0.13491 0.13605 0.14129 0.14333 0.14580 0.14728 0.14964 0.15389 0.15885 0.16470 0.16672 0.16999 0.17807 0.17962 0.19066 0.19283 0.19737 0.20124 0.20559 0.20662 0.21191 0.21713 0.21918 0.22754 0.23508 0.23511 0.24521 0.24912 0.25173 0.25406 0.25752 0.26013 0.26100 0.26714 0.27002 0.27697 0.27821 0.28148 0.28733 0.29046 0.29309 0.29568 0.29667 0.30135 0.30440 0.31489 0.31846 0.32118 0.32338 0.32527 0.32930 0.33637 0.34050 0.34268 0.34594 0.34885 0.34917 0.35211 0.36043 0.36138 0.36688 0.36902 0.36955 0.37515 0.37892 0.38245 0.38424 0.38572 0.39115 0.39143 0.39886 0.39996 0.40247 0.40433 0.41005 0.41296 0.41365 0.41853 0.42287 0.42525 0.42977 0.43975 0.44052 0.44572 0.45085 0.45368 0.45961 0.46610 0.46723 0.47472 0.48053 0.48473 0.49557 0.49812 0.50510 0.51053 0.51425 0.52009 0.52813 0.53532 0.53913 0.55390 0.56056 0.57043 0.57627 0.58236 0.58918 0.59918 0.60432 0.61103 0.61503 0.62685 0.63010 0.63371 0.64472 0.65279 0.65412 0.65657 0.66249 0.66349 0.67126 0.68451 0.68911 0.69840 0.70904 0.71335 0.72422 0.72664 0.74428 0.75122 0.75508 0.77058 0.79874 0.80221 0.81070 0.81998 0.83493 0.84722 0.85773 0.86573 0.87484 0.88184 0.88762 0.89310 0.90040 0.90245 0.91126 0.91937 0.92337 0.93240 0.94046 0.94469 0.95186 0.96164 0.97053 0.97650 0.98191 0.98593 0.99012 1.00189 1.00614 1.01664 1.02327 1.02396 1.03203 1.04195 1.04621 1.05587 1.08439 1.09612 1.10868 1.11366 1.13058 1.13720 1.14844 1.15205 1.15809 1.16376 1.16969 1.18325 1.20611 1.21969 1.23923 1.24708 1.29267 1.29605 1.29978 1.31201 1.32968 1.34798 1.35852 1.39032 1.45896 1.46145 1.48359 1.50307 1.52540 1.54555 1.64314 1.68281 1.71431 1.94982 5.14972 5.18412 5.26704 7.49751 22.25368 22.30046 22.34783 22.41238 22.47910 22.49376 22.49640 22.50317 22.52944 22.56450 22.56644 22.57198 22.57487 22.59356 22.61240 22.61947 22.62331 22.64921 22.65126 22.65828 22.67737 22.68677 22.69868 22.76511 22.79165 22.79946 31.49825 31.52070 31.55301 31.57865 41.55586 41.56283 52.97844 191.76771</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="394">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0419 1.0100 -0.8783</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3391</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.5750 -213.9518 -203.3678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4656 -5.8279 23.3661</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.7232 -10.6536 -0.0696 -6.4656 -5.8279 23.3661</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">190.3796 99.6434 -11.4322 -49.3870 -93.5919 -81.8350 27.5026 45.7775 -15.4549 12.5885</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21250.8994 -5215.0021 -1417.5953 -393.4752 -275.9467 -196.2580 339.9027 -24.9443 98.4735 -4384.2165 -4023.5079 -1072.0374 183.8904 -40.3192 98.5362</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.009534"
                                 y3="-0.115018"
                                 z3="2.526284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.999047"
                                 y3="5.250133"
                                 z3="3.004069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.63421"
                                 y3="-2.250257"
                                 z3="3.723533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.185065"
                                 y3="2.559186"
                                 z3="-0.416523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.988575"
                                 y3="-1.174934"
                                 z3="-0.606705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.066714"
                                 y3="-1.517003"
                                 z3="1.556178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.723244"
                                 y3="1.218922"
                                 z3="0.846845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.898515"
                                 y3="-0.887229"
                                 z3="0.033026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.746047"
                                 y3="-0.38677"
                                 z3="-0.552771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.279411"
                                 y3="-2.045877"
                                 z3="0.550201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.632817"
                                 y3="-1.15442"
                                 z3="0.186118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.527644"
                                 y3="-1.560779"
                                 z3="1.800289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.873617"
                                 y3="-1.095014"
                                 z3="-1.694481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.208392"
                                 y3="-1.88946"
                                 z3="2.578385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.293238"
                                 y3="-1.869997"
                                 z3="2.29122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.924792"
                                 y3="-2.052165"
                                 z3="-1.854465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.760187"
                                 y3="-0.059518"
                                 z3="-2.674612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.81316"
                                 y3="-1.971039"
                                 z3="-2.945789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.651464"
                                 y3="0.001003"
                                 z3="-3.764904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.960249"
                                 y3="0.045649"
                                 z3="0.957975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.687589"
                                 y3="-0.949563"
                                 z3="-3.915412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.445321"
                                 y3="0.441952"
                                 z3="-1.367861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.515012"
                                 y3="1.495308"
                                 z3="-0.337612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.641545"
                                 y3="-0.722527"
                                 z3="-1.148478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.767753"
                                 y3="2.19923"
                                 z3="1.925056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.179621"
                                 y3="0.584267"
                                 z3="-2.573848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.589891"
                                 y3="-1.731874"
                                 z3="-2.147985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.837008"
                                 y3="3.259584"
                                 z3="1.931251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.754442"
                                 y3="2.081023"
                                 z3="2.928159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.119367"
                                 y3="-0.41911"
                                 z3="-3.555032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.322348"
                                 y3="-1.578467"
                                 z3="-3.337184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.921014"
                                 y3="4.187452"
                                 z3="2.981333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.804393"
                                 y3="3.036957"
                                 z3="3.965927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.880444"
                                 y3="4.105697"
                                 z3="4.004805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.900328"
                                 y3="0.603746"
                                 z3="-0.070481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.387663"
                                 y3="-0.199437"
                                 z3="-1.580862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.363996"
                                 y3="-2.014695"
                                 z3="0.770986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.015197"
                                 y3="-3.106379"
                                 z3="0.34323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.728915"
                                 y3="-0.523628"
                                 z3="0.226808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.378554"
                                 y3="-2.066501"
                                 z3="-0.391776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.703637"
                                 y3="-2.238406"
                                 z3="2.652311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.89234"
                                 y3="-0.556381"
                                 z3="2.094613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.589476"
                                 y3="-2.158239"
                                 z3="1.267488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.788407"
                                 y3="-2.505191"
                                 z3="3.038206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.036134"
                                 y3="-2.87608"
                                 z3="-1.142811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.998883"
                                 y3="0.720452"
                                 z3="-2.573559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.605457"
                                 y3="-2.722794"
                                 z3="-3.042458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.540937"
                                 y3="0.810138"
                                 z3="-4.496538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.378861"
                                 y3="-0.893978"
                                 z3="-4.762416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.784183"
                                 y3="1.487061"
                                 z3="-2.708864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.974407"
                                 y3="-2.617488"
                                 z3="-1.963552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.082975"
                                 y3="3.367507"
                                 z3="1.147443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.470804"
                                 y3="1.255309"
                                 z3="2.890397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.68469"
                                 y3="-0.312305"
                                 z3="-4.486359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.279943"
                                 y3="-2.359372"
                                 z3="-4.104275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.564696"
                                 y3="2.952447"
                                 z3="4.748275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.899288"
                                 y3="4.85787"
                                 z3="4.798401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 23 F 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">451.3672031999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23FN4O2S/c27-19-7-6-10-21(17-19)31-25(33)22-11-4-5-12-23(22)28-26(31)34-18-24(32)30-15-13-29(14-16-30)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,30,31,33,34,16,17,29,26,27,9,10,11,12,28,15,32,13,25,22,24,14,23,20,2,8,5,6,7,3,4,1/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,32.1,33.1/rA:57SFO1O1NNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s3s6;s1s14;s13;s13;s16;s17;s1s7s8;s18s19;;s4s7s22;s8s22;s7;s22;s24;s25;s25;s26;s27s30;s2s28;s29;s32s33;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s19;s21;s26;s27;s28;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1415910 0.0611374 0.0532150</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= 364 364 364 364 364 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 32385 NPrTT= 165807 LenC2= 24658 LenP2D= 72159.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 394 RedAO= T EigKep= 6.82D-04 NBF= 394</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 366 366 366 366 366 MxSgAt= 57 MxSgA2= 57.</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">-1869.31387865257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1868.28475490713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.029123745446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.32992177780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.045166870673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.84186854045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.511946762653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.87503340020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033164859748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93106032839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056026928191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93540713884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004346810443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93606540536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000658266522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93627322413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207818776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93632302407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049799941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93633422272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011198648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93638601830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051795577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93640565284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019634541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93639802040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007632437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93640726659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009246187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93640760728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93640762049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93640762077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93640762086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.93640762089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1869.93640762</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.863799521775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.143694041006e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.173567550851e+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=      489100 IEndB=      489100 NGot=   402653184 MDV=   402336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402336355 LenY=   402180678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.64941492e-02 3.97383548e-01 -3.45534317e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">16 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019885168 0.026779740 0.038157956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032845263 0.010758446 -0.034295981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006376461 -0.041783760 0.027862556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007160647 0.055296345 -0.000564813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000732755 0.001316471 -0.001365807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011520628 -0.008110865 0.004935732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004706650 -0.000894818 0.002215507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015126382 -0.012456131 -0.006338954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810005 -0.007055468 0.006654348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006092636 0.002925792 -0.004384042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001627943 -0.001692957 -0.007391086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003105150 -0.000492807 0.005839844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002634038 0.002306749 -0.000925322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011217241 0.033201385 -0.023439962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001770917 -0.022777639 -0.026249279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000806100 -0.013249673 -0.000620463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009465759 0.007864732 0.003703388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001940995 -0.003698312 -0.000495219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001583714 0.003805942 0.000323263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009876458 0.006699952 -0.003864539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015968428 0.008198350 -0.004543959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010938958 0.012333275 0.005872618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026953229 -0.036162647 -0.012116289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004071491 -0.017687388 0.000356827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000575987 -0.005465089 0.004272319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008930649 0.006858517 -0.003962282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006087265 -0.018896509 -0.002388915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007107212 -0.003928119 -0.019048381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008195566 0.001477780 0.015229567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008723967 0.011825380 -0.004881721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001541618 -0.014501163 0.001627457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031610102 -0.010586879 0.032652967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130969 0.002388667 0.004683560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012782083 0.012084463 0.002508090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005972932 0.006812800 0.008374970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002558795 0.003883545 -0.003551561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006159263 0.000147888 0.001337864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000722338 -0.010495817 -0.006037201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006659664 0.005104547 0.003615743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002338442 0.004336933 -0.010969466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003305697 -0.004785610 0.000122006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007134543 0.000752081 0.008088836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281105 0.006836299 -0.003968134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014346 -0.002383181 0.002582019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003211766 -0.005432561 -0.000651212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420415 0.001074419 0.003205258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003884193 -0.004031447 -0.003455594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427744 0.006255913 0.002226133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005843416 0.002918342 -0.001677637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003925531 0.006640946 0.001473973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004707345 -0.003308108 0.002392461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001222523 -0.002382879 -0.005480309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004696437 -0.002727302 0.002049163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005285681 0.001947790 -0.002500204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003380546 -0.005101895 -0.001279238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000495467 0.002777572 0.004500757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004848771 0.004477963 -0.000417614</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055296345</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011828284</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">-1869.98110420563</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98108857900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015626629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98136443931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275860308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98136683550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002396196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98135441907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012416430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98138418522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029766151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98138609660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001911379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98138612880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98138613213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98138613269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98138613264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98138613268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1869.98138613</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.861732139308e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.134410141063e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.128434686331e+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=      489100 IEndB=      489100 NGot=   402653184 MDV=   402336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402336355 LenY=   402180678</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="394">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394</array>
                     <array dataType="xsd:string" dictRef="x:label" size="394">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="394">-88.124476 -24.285854 -18.760203 -18.736119 -14.087447 -14.042951 -14.024440 -14.022643 -10.030422 -10.030142 -10.008705 -10.007441 -9.981294 -9.973360 -9.952572 -9.950505 -9.946102 -9.945804 -9.944440 -9.943816 -9.942280 -9.940190 -9.937905 -9.936994 -9.935142 -9.934215 -9.930545 -9.928682 -9.928413 -9.900507 -9.900345 -9.896917 -9.896314 -9.890719 -7.724982 -5.748348 -5.742856 -5.734611 -1.114890 -0.982328 -0.951380 -0.933126 -0.887373 -0.869420 -0.852256 -0.806407 -0.798723 -0.763183 -0.754139 -0.724573 -0.722759 -0.709899 -0.706185 -0.699160 -0.692581 -0.669787 -0.658065 -0.636232 -0.625353 -0.618800 -0.594765 -0.583069 -0.576329 -0.565076 -0.560542 -0.538289 -0.535353 -0.526824 -0.520568 -0.496394 -0.483002 -0.477427 -0.474453 -0.468167 -0.466623 -0.454979 -0.452392 -0.442175 -0.440726 -0.428132 -0.423230 -0.419832 -0.416480 -0.412715 -0.404422 -0.403112 -0.402146 -0.395092 -0.393122 -0.388278 -0.384842 -0.376932 -0.372368 -0.367482 -0.362668 -0.361189 -0.359262 -0.355657 -0.350248 -0.347361 -0.345662 -0.342206 -0.341318 -0.336589 -0.332432 -0.329008 -0.324835 -0.318396 -0.310200 -0.303559 -0.292802 -0.281173 -0.262165 -0.252400 -0.250397 -0.249943 -0.245121 -0.240930 -0.232856 -0.219513 -0.217499 -0.210640 -0.205890 -0.165216 -0.094667 -0.083992 -0.075533 -0.060857 -0.056979 -0.032333 -0.031978 -0.016063 -0.015013 0.003355 0.023594 0.032357 0.050999 0.066160 0.074128 0.079024 0.085619 0.088186 0.088959 0.095578 0.100225 0.104476 0.105653 0.108659 0.115755 0.117142 0.119839 0.121677 0.123818 0.126832 0.129720 0.130763 0.133636 0.137457 0.139485 0.144576 0.145997 0.150554 0.154611 0.156004 0.159915 0.165156 0.168742 0.175798 0.180439 0.186041 0.192057 0.195327 0.198369 0.202128 0.206889 0.208890 0.219141 0.221403 0.226812 0.228651 0.237557 0.241893 0.245342 0.248324 0.250570 0.254102 0.258927 0.260362 0.265027 0.267610 0.270971 0.275869 0.279268 0.284178 0.287244 0.293417 0.293588 0.297091 0.300792 0.302972 0.307952 0.317052 0.318672 0.320513 0.322604 0.327439 0.331837 0.337038 0.338120 0.341332 0.343781 0.345390 0.348178 0.352040 0.356749 0.359991 0.368581 0.369835 0.370835 0.373392 0.377790 0.378569 0.381991 0.385410 0.389670 0.392019 0.393294 0.398611 0.402709 0.405719 0.408778 0.411885 0.413787 0.422597 0.423328 0.426480 0.432960 0.434893 0.441215 0.445997 0.450221 0.456437 0.459216 0.464940 0.467369 0.479977 0.483057 0.488954 0.491394 0.498649 0.505216 0.510946 0.518726 0.524017 0.526479 0.541536 0.546880 0.550414 0.565912 0.573061 0.578399 0.584443 0.590885 0.600138 0.605458 0.612243 0.615864 0.623108 0.628127 0.630733 0.636740 0.645173 0.652654 0.659803 0.666921 0.670349 0.675564 0.698392 0.703671 0.709814 0.715341 0.726318 0.730950 0.754389 0.766328 0.778420 0.791929 0.807509 0.810565 0.822695 0.829060 0.832465 0.849861 0.861733 0.879398 0.883403 0.889122 0.891350 0.893748 0.898545 0.906893 0.913997 0.924573 0.929561 0.931805 0.944828 0.950882 0.955420 0.960644 0.973010 0.986436 0.990234 0.991743 0.998430 1.004893 1.010416 1.013977 1.022125 1.026358 1.038607 1.046754 1.054264 1.078014 1.082298 1.101658 1.114682 1.121752 1.129677 1.137490 1.148071 1.154313 1.159464 1.176187 1.195456 1.199972 1.210197 1.230170 1.249110 1.278363 1.286347 1.291578 1.300274 1.312976 1.317107 1.334111 1.354561 1.447863 1.448644 1.493968 1.503423 1.504764 1.548906 1.631661 1.678357 1.719014 1.921006 5.141907 5.147831 5.278086 7.445456 22.247773 22.296277 22.338155 22.407802 22.424785 22.483620 22.488004 22.489628 22.525545 22.557714 22.561445 22.563154 22.564726 22.585362 22.606585 22.607362 22.613366 22.638609 22.642799 22.645039 22.658353 22.673269 22.690547 22.742881 22.756627 22.780704 31.493148 31.512300 31.558452 31.563530 41.554473 41.556995 52.978647 191.701735</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="394">121.096033 37.167849 29.116947 29.117818 22.044112 22.046218 22.044456 22.046791 15.956708 15.955554 15.957392 15.958034 15.955978 15.954173 15.957416 15.957739 15.958070 15.957451 15.954564 15.957268 15.951873 15.953328 15.955684 15.954762 15.954517 15.955882 15.954275 15.955732 15.954155 15.956033 15.955992 15.955053 15.955080 15.956215 18.393469 17.453175 17.461753 17.473108 3.668129 2.293277 2.376550 2.158908 1.846464 1.984012 2.057784 1.609597 1.658884 1.540452 1.818432 1.577072 1.598583 1.694531 1.743158 1.742163 1.722993 1.584894 1.776859 1.692523 1.654791 1.527803 1.918338 1.640812 1.763373 1.631159 1.687372 1.469847 1.408178 1.452623 1.659045 1.325707 1.549486 1.196736 1.089947 1.452082 1.514575 1.417339 1.832157 1.407938 1.563423 1.341091 1.408662 1.442265 1.553067 1.240259 2.047391 1.268961 1.141245 1.334851 1.374019 1.224568 1.399761 2.034759 1.376753 1.732805 1.591561 1.453526 1.407847 1.433673 1.177770 1.549583 1.389955 1.631142 1.563113 1.492774 1.754068 1.825638 2.414306 1.110357 1.419700 1.768330 1.406557 1.431523 1.442851 1.406713 1.316291 1.628920 1.875378 1.696054 2.412512 1.130662 1.820637 1.920436 2.320518 1.534564 1.746653 1.698471 1.567648 1.749516 2.059869 1.745176 1.393621 1.542946 2.295347 1.909842 2.269877 2.498222 1.361688 1.813670 1.589872 1.545899 1.522372 1.473045 1.433392 1.305443 1.401972 1.783282 1.687259 1.458048 1.343611 1.219756 1.322142 1.376187 1.436708 1.394299 1.393967 1.510957 1.586970 1.399803 1.313078 1.191917 1.480169 1.529750 1.386274 1.645902 1.576638 1.498782 1.508787 1.289716 1.745446 1.932518 1.425851 1.635487 1.536895 1.186280 1.181510 1.235519 1.412865 1.462946 1.437087 1.355493 1.526647 1.351947 1.684334 1.387906 1.530856 1.494624 1.527123 1.337749 1.660769 1.446259 1.427868 1.653055 1.621357 1.757728 1.623212 1.608115 1.552256 1.818289 1.558288 1.544833 1.965171 1.505935 1.518104 1.904606 2.017268 1.655292 1.536754 1.850631 1.698897 1.579439 1.785590 1.757566 1.720099 1.628283 1.735869 1.678657 1.633135 2.012225 2.063022 1.916693 1.688746 1.802036 1.854651 2.054621 2.357884 1.772900 1.801391 1.987836 2.087108 2.013963 1.765120 1.998118 1.871616 2.114704 1.966854 2.300414 2.062341 2.277239 1.812647 2.304007 1.928202 1.997129 1.900286 1.966671 1.963730 2.547074 2.348287 2.347175 2.643745 1.911946 2.183879 2.271263 2.031622 2.039633 2.226265 2.175494 2.147265 2.275976 2.196340 2.213564 2.141658 2.305536 2.870103 3.008138 2.391668 2.398842 2.130596 2.077473 2.311489 3.423390 2.575400 2.187504 2.492110 2.017377 2.174260 2.250633 2.770377 2.280153 2.413448 2.455701 2.519418 2.734174 2.558805 2.479004 2.453550 2.491082 2.572679 2.545499 2.430236 2.519846 2.672882 2.742738 2.641174 2.728087 2.883988 2.785020 2.949556 2.860431 2.892827 2.918517 2.909839 2.947340 2.945483 2.932958 2.872484 2.930177 2.890780 2.927969 2.942078 2.881993 2.825727 2.897521 2.915565 2.913924 2.997596 3.037708 3.018691 2.958338 3.034271 2.853535 2.825072 2.918722 3.070154 3.000431 2.776260 2.831636 2.712087 2.685084 2.790916 2.781773 2.770591 2.638349 2.853578 2.748522 2.753032 2.757634 2.643668 2.739358 2.747738 2.757305 2.802645 2.822225 3.261515 2.799156 2.817857 2.750253 3.044951 3.021091 2.986090 4.266013 4.006256 4.124526 3.681961 5.098109 5.203937 6.423245 13.864770 13.839488 13.865301 29.782492 57.406781 57.410742 57.405991 57.405329 57.400113 57.404362 57.408471 57.407387 57.406031 57.402087 57.409534 57.408584 57.407919 57.402262 57.387358 57.391543 57.390763 57.397306 57.388021 57.386937 57.398451 57.395977 57.396826 57.383860 57.382266 57.380974 80.073035 80.072411 80.069304 80.069865 105.844658 105.842849 135.434816 495.291048</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.861732139308D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23628.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 04:51:32 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="394">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="394">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="394">0.74103 1.22736 0.97760 1.00696 1.08631 0.82369 1.79644 1.80305 1.79792 0.21074 0.20941 0.21090 0.68112 0.76956 0.69544 0.42888 0.60974 0.56708 1.13093 0.86135 1.02491 0.90619 1.27456 1.39410 1.27534 0.41173 0.48222 0.40592 1.13246 0.85923 0.97106 0.84857 1.30834 1.04619 1.04656 0.43972 0.24939 0.32795 1.13246 0.85921 0.97194 0.84617 1.24351 1.09799 1.06059 0.40416 0.22356 0.36531 1.15900 0.83123 0.80103 0.70054 0.94895 0.93687 1.23708 0.09495 0.05533 0.41769 1.15917 0.83109 0.82230 0.66192 0.96287 1.01575 1.11135 0.07922 0.14675 0.30435 1.15917 0.83090 0.81991 0.76056 1.00774 0.97168 1.12496 0.13896 0.06619 0.38565 1.15966 0.83031 0.88118 0.72706 0.92096 1.13373 0.91138 -0.08246 0.22955 0.19453 1.17426 0.81418 0.73066 0.65025 0.80081 0.89640 0.96359 0.04833 0.12819 0.21490 1.17426 0.81422 0.73213 0.63920 0.93509 0.79271 0.93247 0.13997 0.07148 0.17350 1.17424 0.81413 0.73038 0.66118 0.94188 0.82638 0.89952 0.12904 0.08264 0.15720 1.17423 0.81419 0.73116 0.64507 0.78991 0.96993 0.90984 0.03185 0.20343 0.13400 1.17437 0.81410 0.76691 0.27928 0.84403 0.92162 0.82353 -0.04351 -0.09620 0.09134 1.17445 0.81409 0.78524 0.22235 0.87576 0.83921 0.80366 0.06694 0.07919 0.11687 1.17419 0.81405 0.71885 0.82557 0.90931 0.91927 0.89175 0.18082 0.25443 0.16213 1.17430 0.81410 0.74849 0.51726 0.90534 0.92630 0.81535 0.06056 0.18865 0.21385 1.17430 0.81410 0.74843 0.51798 0.91271 0.90557 0.82877 0.11438 0.10564 0.24323 1.17439 0.81410 0.75526 0.51528 0.90401 0.91544 0.80301 0.10780 0.02747 0.21875 1.17439 0.81409 0.75523 0.51553 0.89696 0.92728 0.79822 0.01598 0.15497 0.18303 1.17431 0.81413 0.76358 0.54066 0.91235 0.84162 0.83788 0.10590 0.24763 0.17769 1.17434 0.81418 0.75185 0.51068 0.91211 0.90620 0.81901 0.15418 0.02456 0.19132 1.17425 0.81376 0.75266 0.44487 0.90746 0.91510 0.83017 0.00418 -0.15191 0.19049 1.17441 0.81382 0.78740 0.20144 0.84997 0.90954 0.77743 0.13609 0.07349 0.15497 1.17430 0.81380 0.76528 0.34991 0.85953 0.95173 0.80748 0.03348 -0.00748 0.17336 1.17431 0.81395 0.76329 0.30908 0.83607 0.82706 0.93817 -0.03450 -0.00151 -0.15457 1.17436 0.81398 0.75523 0.55040 0.88649 0.96858 0.77220 0.06990 0.14785 0.18511 1.17435 0.81398 0.75540 0.53707 0.89483 0.95049 0.78540 0.05776 0.20159 0.18933 1.17428 0.81401 0.74999 0.53383 0.86723 0.86240 0.93203 0.16303 0.19574 0.22953 1.17433 0.81400 0.75452 0.53491 0.88084 0.85012 0.91037 0.18347 0.11756 0.13325 1.17437 0.81409 0.75589 0.52586 0.91665 0.92332 0.78855 0.16418 -0.04693 0.22369 1.17439 0.81409 0.75926 0.51167 0.90369 0.94050 0.77683 0.09017 0.03846 0.20029 1.17441 0.81398 0.78107 0.26387 0.80475 0.89761 0.83170 0.07850 0.04218 -0.03486 1.17438 0.81410 0.75770 0.51162 0.85283 0.84630 0.92492 0.04232 0.12008 0.12530 1.17432 0.81411 0.75135 0.55125 0.88837 0.86745 0.89134 0.17811 0.20092 0.08127 0.51951 0.26118 0.51446 0.23688 0.51559 0.24236 0.52023 0.26219 0.51831 0.21683 0.51842 0.24701 0.50990 0.21941 0.51732 0.24633 0.51564 0.19442 0.50449 0.14428 0.52176 0.24261 0.52203 0.24217 0.52097 0.25136 0.52106 0.25163 0.52081 0.24940 0.51336 0.20955 0.51557 0.21897 0.51185 0.21200 0.51562 0.22437 0.51929 0.23908 0.51922 0.23845 0.51752 0.23800 0.51373 0.22343</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">S F O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.356778 -0.167247 -0.229475 -0.204896 -0.182675 -0.094772 -0.265716 0.094103 -0.421576 -0.405039 -0.416585 -0.403626 0.424533 0.222228 -0.850387 -0.364189 -0.365129 -0.235507 -0.235673 -0.415746 -0.258426 0.118969 0.121434 0.078612 0.528647 -0.324105 -0.360217 -0.522058 -0.353384 -0.239670 -0.209351 0.346792 -0.169564 -0.398484 0.219305 0.248654 0.242051 0.217581 0.264859 0.234571 0.270694 0.236351 0.289939 0.351238 0.235628 0.235803 0.227668 0.227302 0.229786 0.277082 0.265460 0.276154 0.260009 0.241629 0.242321 0.244476 0.262842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="394">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="394">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="394">0.74111 1.22724 0.97914 1.00630 1.09383 0.85661 1.80210 1.79539 1.79607 0.21028 0.21125 0.21117 0.74558 0.66141 0.66995 0.70715 0.50680 0.51335 1.13099 0.86132 1.02654 0.91658 1.27106 1.22600 1.41858 0.43587 0.41069 0.50262 1.13253 0.85919 0.97213 0.86502 1.28930 1.03465 1.04914 0.43351 0.37915 0.26668 1.13253 0.85914 0.97571 0.86132 1.05590 1.05711 1.26059 0.33369 0.25823 0.42634 1.15906 0.83122 0.80405 0.71065 1.00548 1.09978 0.99694 0.16157 0.25681 0.15211 1.15921 0.83108 0.82386 0.67342 0.95051 1.15820 0.96690 0.07952 0.38562 0.08103 1.15923 0.83089 0.81951 0.77854 1.07453 1.00045 1.00122 0.29007 0.16897 0.18216 1.15959 0.83041 0.86757 0.74426 0.98944 1.06752 0.91798 0.28231 0.23234 -0.08339 1.17428 0.81421 0.72844 0.66066 0.80081 0.89122 0.95433 0.06447 0.14941 0.17384 1.17429 0.81424 0.73004 0.65012 0.94394 0.89051 0.80905 0.16096 0.16246 0.05595 1.17429 0.81417 0.73111 0.65774 0.92510 0.93473 0.78373 0.11554 0.19412 0.04989 1.17428 0.81420 0.72955 0.66023 0.75476 0.96281 0.93092 0.04275 0.22119 0.11196 1.17442 0.81413 0.76797 0.29482 0.84349 0.89259 0.83145 0.00418 -0.05247 -0.01011 1.17453 0.81419 0.78764 0.23695 0.88740 0.76087 0.83943 0.04041 0.16083 0.03394 1.17432 0.81403 0.71893 0.85941 0.87355 0.78493 0.99754 0.12556 0.15478 0.26394 1.17432 0.81415 0.74602 0.53190 0.86851 0.87293 0.89326 0.11865 0.19121 0.15456 1.17432 0.81415 0.74569 0.53062 0.88316 0.87056 0.88070 0.20799 0.17438 0.09038 1.17443 0.81411 0.75492 0.53195 0.86272 0.87069 0.86617 0.17037 0.13273 0.05078 1.17443 0.81412 0.75525 0.52934 0.85196 0.87296 0.87452 0.07490 0.14813 0.13228 1.17442 0.81422 0.76558 0.51130 0.81396 0.83367 0.89038 0.19750 0.19313 0.08230 1.17437 0.81422 0.75018 0.52504 0.86882 0.86316 0.88522 0.15338 0.06922 0.16510 1.17428 0.81382 0.74831 0.47323 0.85740 0.87748 0.89807 0.08296 -0.08029 0.01187 1.17452 0.81382 0.78791 0.24382 0.77946 0.87313 0.83865 0.14374 0.08085 0.14534 1.17438 0.81385 0.76402 0.39063 0.81663 0.90914 0.85422 0.14971 0.00719 0.02203 1.17437 0.81400 0.76056 0.35924 0.90333 0.84126 0.82740 -0.03126 -0.03506 -0.06259 1.17440 0.81399 0.75586 0.56381 0.81528 0.91380 0.87773 0.19229 0.14511 0.06488 1.17438 0.81402 0.75385 0.54603 0.83314 0.89736 0.88591 0.19713 0.19243 0.06596 1.17433 0.81405 0.75219 0.54598 0.88315 0.86263 0.89201 0.21721 0.12437 0.19353 1.17438 0.81404 0.75494 0.54122 0.86075 0.89045 0.86453 0.16381 0.17356 0.08470 1.17440 0.81414 0.75408 0.54426 0.82252 0.87539 0.91006 0.18122 0.01587 0.15337 1.17444 0.81412 0.75960 0.52879 0.80354 0.89226 0.89933 0.12455 0.09704 0.10606 1.17453 0.81397 0.78196 0.32100 0.79335 0.75975 0.93229 0.03837 0.06568 -0.03925 1.17441 0.81414 0.75747 0.52316 0.86420 0.85616 0.88397 0.14769 0.01878 0.12857 1.17436 0.81413 0.75214 0.56674 0.85017 0.89228 0.88385 0.12580 0.15754 0.16279 0.51272 0.26712 0.51275 0.25431 0.51226 0.25481 0.51290 0.26773 0.51231 0.22340 0.51206 0.25814 0.50496 0.22048 0.51225 0.25437 0.49570 0.17463 0.50572 0.17885 0.51883 0.24513 0.51842 0.25575 0.51680 0.26396 0.51680 0.26406 0.51608 0.25792 0.50951 0.21723 0.51240 0.23227 0.50672 0.21867 0.51187 0.23507 0.51462 0.24721 0.51478 0.24797 0.51374 0.24703 0.50853 0.22875</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">S F O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.265274 -0.200250 -0.281299 -0.220562 -0.177665 -0.109338 -0.305566 -0.008025 -0.411676 -0.391551 -0.380432 -0.402639 0.439538 0.263790 -0.766996 -0.365510 -0.371946 -0.228871 -0.227888 -0.276470 -0.268715 0.142867 0.118764 0.098217 0.448743 -0.317152 -0.360196 -0.459441 -0.322378 -0.245300 -0.199731 0.358354 -0.168560 -0.379794 0.220154 0.232940 0.232938 0.219374 0.264283 0.229802 0.274557 0.233374 0.329675 0.315423 0.236039 0.225827 0.219243 0.219141 0.226004 0.273253 0.255330 0.274609 0.253058 0.238173 0.237250 0.239236 0.262717</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">6.95343562e-01 -7.33505411e-01 -8.41709473e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7674 -1.8644 -2.1394</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3432</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-202.9422 -212.4470 -203.9246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8783 6.0278 11.9548</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4957 -6.0091 2.5134 -3.8783 6.0278 11.9548</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.6751 -132.3766 -197.6761 -12.5523 -80.5694 -0.5297 153.7740 65.5979 -55.7861 47.7274</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15845.5912 -5491.4025 -7300.4110 -2032.9361 -1567.1784 -2336.7778 -1186.6805 -1356.2232 -813.9007 -3444.7238 -3264.5219 -2028.3901 -233.9838 -388.2554 -724.5537</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1869.9813861</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.548E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.088E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5989692,-4.4675837,1.8686145,-2.8833848,4.4815327,8.888093</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H23F1N4O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6953436 -0.7335054 -0.8417095</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.00953358"
                        y3="-0.11501783"
                        z3="2.52628408">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031534 -0.000068106 0.000017249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004133 -0.000011392 0.000002460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015336 -0.000036197 0.000024474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000047366 0.000102702 0.000015772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000041110 -0.000073509 0.000013507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027198 0.000133561 -0.000037797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003659 0.000029247 -0.000032911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000862 -0.000003124 0.000027724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000036078 -0.000023129 0.000022017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000149 0.000018851 -0.000026335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006572 -0.000031763 0.000003412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012367 -0.000007899 0.000038371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022371 0.000031950 -0.000003412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015801 -0.000084778 -0.000012474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000115600 0.000116859 0.000085891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000031344 -0.000015574 0.000027834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017324 0.000052431 -0.000047470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016061 0.000019907 0.000005209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006487 -0.000013170 0.000024636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011734 -0.000023472 -0.000040231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014128 0.000007321 -0.000010353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004070 0.000044146 0.000037706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000044842 -0.000117129 -0.000058416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012135 -0.000032114 -0.000034996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000050633 -0.000008276 0.000068522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009882 -0.000009031 -0.000032319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008127 -0.000011312 -0.000014210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000026244 0.000022388 -0.000015303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006291 -0.000039811 -0.000004537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006905 -0.000007336 -0.000016205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005001 0.000020585 0.000000951</array>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a27 a51" order="S"/>
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                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23FN4O2S/c27-19-7-6-10-21(17-19)31-25(33)22-11-4-5-12-23(22)28-26(31)34-18-24(32)30-15-13-29(14-16-30)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H23FN4O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="3.72353"/>
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                        x3="-4.87362"
                        y3="-1.09501"
                        z3="-1.69448"/>
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                        id="a14"
                        x3="-1.20839"
                        y3="-1.88946"
                        z3="2.57839"/>
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                        id="a15"
                        x3="0.29324"
                        y3="-1.8700"
                        z3="2.29122"/>
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                        x3="-5.92479"
                        y3="-2.05217"
                        z3="-1.85447"/>
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                        id="a17"
                        x3="-4.76019"
                        y3="-0.05952"
                        z3="-2.67461"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.81316"
                        y3="-1.97104"
                        z3="-2.94579"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.65146"
                        y3="0.0010"
                        z3="-3.7649"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.96025"
                        y3="0.04565"
                        z3="0.95798"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.68759"
                        y3="-0.94956"
                        z3="-3.91541"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.44532"
                        y3="0.44195"
                        z3="-1.36786"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.51501"
                        y3="1.49531"
                        z3="-0.33761"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.64155"
                        y3="-0.72253"
                        z3="-1.14848"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.76775"
                        y3="2.19923"
                        z3="1.92506"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.17962"
                        y3="0.58427"
                        z3="-2.57385"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.58989"
                        y3="-1.73187"
                        z3="-2.14799"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.83701"
                        y3="3.25958"
                        z3="1.93125"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.75444"
                        y3="2.08102"
                        z3="2.92816"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.11937"
                        y3="-0.41911"
                        z3="-3.55503"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.32235"
                        y3="-1.57847"
                        z3="-3.33718"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.92101"
                        y3="4.18745"
                        z3="2.98133"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.80439"
                        y3="3.03696"
                        z3="3.96593"/>
                  <atom elementType="C"
                        id="a34"
                        x3="2.88044"
                        y3="4.1057"
                        z3="4.00481"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.90033"
                        y3="0.60375"
                        z3="-0.07048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.38766"
                        y3="-0.19944"
                        z3="-1.58086"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.3640"
                        y3="-2.0147"
                        z3="0.77099"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0152"
                        y3="-3.10638"
                        z3="0.34323"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.72892"
                        y3="-0.52363"
                        z3="0.22681"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.37855"
                        y3="-2.0665"
                        z3="-0.39178"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.70364"
                        y3="-2.23841"
                        z3="2.65231"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.89234"
                        y3="-0.55638"
                        z3="2.09461"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.58948"
                        y3="-2.15824"
                        z3="1.26749"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.78841"
                        y3="-2.50519"
                        z3="3.03821"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.03613"
                        y3="-2.87608"
                        z3="-1.14281"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.99888"
                        y3="0.72045"
                        z3="-2.57356"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.60546"
                        y3="-2.72279"
                        z3="-3.04246"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.54094"
                        y3="0.81014"
                        z3="-4.49654"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.37886"
                        y3="-0.89398"
                        z3="-4.76242"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.78418"
                        y3="1.48706"
                        z3="-2.70886"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.97441"
                        y3="-2.61749"
                        z3="-1.96355"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.08298"
                        y3="3.36751"
                        z3="1.14744"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.4708"
                        y3="1.25531"
                        z3="2.8904"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.68469"
                        y3="-0.31231"
                        z3="-4.48636"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.27994"
                        y3="-2.35937"
                        z3="-4.10428"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.5647"
                        y3="2.95245"
                        z3="4.74828"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.89929"
                        y3="4.85787"
                        z3="4.7984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <formula concise="C 26 H 23 F 1 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">451.3672031999996</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/C26H23FN4O2S/c27-19-7-6-10-21(17-19)31-25(33)22-11-4-5-12-23(22)28-26(31)34-18-24(32)30-15-13-29(14-16-30)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,30,31,33,34,16,17,29,26,27,9,10,11,12,28,15,32,13,25,22,24,14,23,20,2,8,5,6,7,3,4,1/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,32.1,33.1/rA:57SFO1O1NNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s3s6;s1s14;s13;s13;s16;s17;s1s7s8;s18s19;;s4s7s22;s8s22;s7;s22;s24;s25;s25;s26;s27s30;s2s28;s29;s32s33;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s19;s21;s26;s27;s28;s29;s30;s31;s33;s34;/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-9721.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=000063909-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000063909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">32 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000296 0.000079 0.077156 0.022804</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.462404e-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">3483.9531975040</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">394</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">920</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">394</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">124</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C26H23FN4O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.609301"
                                 y3="-1.474399"
                                 z3="-1.273502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.738708"
                                 y3="-3.042028"
                                 z3="3.419195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.07822"
                                 y3="-3.198144"
                                 z3="-2.943223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.379568"
                                 y3="1.895946"
                                 z3="1.346016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.159681"
                                 y3="-0.622039"
                                 z3="0.109414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.900818"
                                 y3="-1.632673"
                                 z3="-1.428369">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.033753"
                                 y3="0.448017"
                                 z3="0.072591">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.270692"
                                 y3="1.261145"
                                 z3="-1.344727">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.771895"
                                 y3="-0.308248"
                                 z3="0.488323">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.350636"
                                 y3="-1.57767"
                                 z3="-1.000479">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                           </atom>
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                           </atom>
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                                 y3="0.630155"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.680921"
                                 y3="0.401594"
                                 z3="0.907174">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.215439"
                                 y3="1.196461"
                                 z3="2.676351">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
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                                 z3="-0.833002">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.515907"
                                 y3="1.090089"
                                 z3="2.131141">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.640682"
                                 y3="2.868553"
                                 z3="-0.055859">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.43114"
                                 y3="1.767866"
                                 z3="0.526801">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.585509"
                                 y3="2.581436"
                                 z3="-0.980181">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.791261"
                                 y3="-0.690007"
                                 z3="0.579153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.931548"
                                 y3="4.211425"
                                 z3="0.299031">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.837138"
                                 y3="3.653395"
                                 z3="-1.53813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.376436"
                                 y3="-1.317718"
                                 z3="1.772709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.936621"
                                 y3="-1.126722"
                                 z3="-0.121685">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.183979"
                                 y3="5.262338"
                                 z3="-0.257603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.136057"
                                 y3="4.978357"
                                 z3="-1.178482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.139574"
                                 y3="-2.403015"
                                 z3="2.231424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.676468"
                                 y3="-2.221672"
                                 z3="0.375285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.281462"
                                 y3="-2.877015"
                                 z3="1.563516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.380571"
                                 y3="-1.009077"
                                 z3="1.258538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.731952"
                                 y3="0.708515"
                                 z3="0.918557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.207874"
                                 y3="-2.240334"
                                 z3="-0.772305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.581163"
                                 y3="-1.057219"
                                 z3="-1.956146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.812596"
                                 y3="-0.105617"
                                 z3="-0.414663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.151053"
                                 y3="0.490389"
                                 z3="-1.433704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.225642"
                                 y3="-3.139956"
                                 z3="-2.04024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.953333"
                                 y3="-3.088249"
                                 z3="-0.279837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.073543"
                                 y3="-0.111057"
                                 z3="-2.584422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.704557"
                                 y3="-1.509511"
                                 z3="-3.55475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.743201"
                                 y3="-0.660148"
                                 z3="-0.725916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.120304"
                                 y3="0.699327"
                                 z3="2.499717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.678439"
                                 y3="0.309357"
                                 z3="0.461454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.063062"
                                 y3="1.714511"
                                 z3="3.630609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.376153"
                                 y3="1.528683"
                                 z3="2.646868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.74507"
                                 y3="4.39527"
                                 z3="1.008358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.036836"
                                 y3="3.417785"
                                 z3="-2.246051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.501933"
                                 y3="-0.972572"
                                 z3="2.330101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.241431"
                                 y3="-0.612537"
                                 z3="-1.037714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.405945"
                                 y3="6.299293"
                                 z3="0.014102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.556995"
                                 y3="5.80121"
                                 z3="-1.611654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.564575"
                                 y3="-2.567852"
                                 z3="-0.16202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.838234"
                                 y3="-3.727089"
                                 z3="1.967612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 23 F 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">451.3672031999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23FN4O2S/c27-19-7-6-10-21(17-19)31-25(33)22-11-4-5-12-23(22)28-26(31)34-18-24(32)30-15-13-29(14-16-30)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,30,31,33,34,16,17,29,26,27,9,10,11,12,28,15,32,13,25,22,24,14,23,20,2,8,5,6,7,3,4,1/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,32.1,33.1/rA:57SFO1O1NNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s3s6;s1s14;s13;s13;s16;s17;s1s7s8;s18s19;;s4s7s22;s8s22;s7;s22;s24;s25;s25;s26;s27s30;s2s28;s29;s32s33;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s19;s21;s26;s27;s28;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1415910 0.0611374 0.0532150</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= 32385 NPrTT= 165807 LenC2= 24658 LenP2D= 72159.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 394 RedAO= T EigKep= 6.82D-04 NBF= 394</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 366 366 367 367 367 MxSgAt= 57 MxSgA2= 57.</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">-1869.37139983449</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1868.06561606920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.305783765290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.33059775161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.264981682411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.89531015398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.564712402375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.89820115703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002891003045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.97290866248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074707505446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.97951554801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006606885531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98074320090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001227652894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98098707646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243875558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98106169693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074620473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98107971899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018022060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98108723686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007517868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98118141937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094182512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98120245612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021036744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98120017492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002281197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98120289277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002717850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98120294520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98120294895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98120294932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98120294943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1869.98120294946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1869.98120295</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.861733262967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.134410309048e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.128435427059e+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=      489748 IEndB=      489748 NGot=   402653184 MDV=   402335707</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402335707 LenY=   402180030</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 402652216 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= 620000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.35D-14 1.00D-09 XBig12= 7.79D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.35D-14 1.00D-09 XBig12= 2.95D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.35D-14 1.00D-09 XBig12= 9.58D-01 9.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.35D-14 1.00D-09 XBig12= 6.58D-04 2.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 4 Test12= 3.35D-14 1.00D-09 XBig12= 2.37D-07 3.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 3.35D-14 1.00D-09 XBig12= 2.13D-11 3.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.35D-14 1.00D-09 XBig12= 5.08D-15 6.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 844 with 174 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 345.70 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">386.567 -36.324 373.384 18.809 22.869 277.150</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">659.330 -83.878 708.990 77.216 61.839 571.169</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">PT17913.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 06:06:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-88.12449 -24.28585 -18.76020 -18.73612 -14.08745 -14.04295 -14.02444 -14.02263 -10.03042 -10.03014 -10.00869 -10.00744 -9.98128 -9.97336 -9.95256 -9.95049 -9.94611 -9.94578 -9.94444 -9.94382 -9.94228 -9.94017 -9.93788 -9.93698 -9.93512 -9.93421 -9.93054 -9.92868 -9.92841 -9.90049 -9.90032 -9.89690 -9.89629 -9.89070 -7.72499 -5.74836 -5.74287 -5.73462 -1.11489 -0.98233 -0.95138 -0.93313 -0.88737 -0.86942 -0.85226 -0.80638 -0.79872 -0.76315 -0.75414 -0.72457 -0.72276 -0.70990 -0.70618 -0.69916 -0.69258 -0.66978 -0.65807 -0.63623 -0.62535 -0.61880 -0.59476 -0.58306 -0.57632 -0.56507 -0.56054 -0.53828 -0.53534 -0.52682 -0.52056 -0.49638 -0.48299 -0.47742 -0.47444 -0.46816 -0.46661 -0.45498 -0.45239 -0.44217 -0.44073 -0.42812 -0.42323 -0.41983 -0.41648 -0.41272 -0.40442 -0.40311 -0.40215 -0.39509 -0.39312 -0.38828 -0.38484 -0.37693 -0.37237 -0.36748 -0.36267 -0.36119 -0.35926 -0.35566 -0.35025 -0.34736 -0.34566 -0.34220 -0.34131 -0.33659 -0.33243 -0.32901 -0.32483 -0.31838 -0.31019 -0.30356 -0.29280 -0.28117 -0.26217 -0.25240 -0.25039 -0.24994 -0.24513 -0.24093 -0.23285 -0.21952 -0.21750 -0.21064 -0.20589 -0.16521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="270">-0.09466 -0.08399 -0.07553 -0.06085 -0.05697 -0.03233 -0.03197 -0.01607 -0.01501 0.00336 0.02360 0.03240 0.05100 0.06616 0.07414 0.07903 0.08563 0.08819 0.08896 0.09558 0.10024 0.10448 0.10566 0.10866 0.11576 0.11715 0.11985 0.12169 0.12382 0.12685 0.12973 0.13077 0.13364 0.13745 0.13949 0.14459 0.14600 0.15056 0.15462 0.15601 0.15992 0.16516 0.16874 0.17580 0.18045 0.18605 0.19207 0.19533 0.19839 0.20213 0.20689 0.20891 0.21912 0.22141 0.22684 0.22865 0.23756 0.24194 0.24534 0.24833 0.25058 0.25413 0.25903 0.26041 0.26504 0.26765 0.27100 0.27590 0.27929 0.28419 0.28727 0.29343 0.29363 0.29709 0.30081 0.30298 0.30795 0.31707 0.31870 0.32051 0.32261 0.32746 0.33184 0.33704 0.33816 0.34133 0.34383 0.34543 0.34819 0.35203 0.35689 0.35996 0.36858 0.36985 0.37083 0.37342 0.37782 0.37859 0.38198 0.38547 0.38966 0.39204 0.39331 0.39860 0.40271 0.40572 0.40882 0.41191 0.41379 0.42261 0.42356 0.42656 0.43298 0.43490 0.44122 0.44603 0.45024 0.45646 0.45921 0.46495 0.46735 0.47998 0.48308 0.48896 0.49142 0.49861 0.50522 0.51095 0.51872 0.52398 0.52646 0.54152 0.54687 0.55044 0.56591 0.57306 0.57839 0.58444 0.59090 0.60014 0.60547 0.61226 0.61589 0.62308 0.62813 0.63074 0.63674 0.64516 0.65266 0.65974 0.66691 0.67036 0.67556 0.69844 0.70367 0.70985 0.71532 0.72632 0.73098 0.75439 0.76636 0.77844 0.79196 0.80749 0.81060 0.82277 0.82906 0.83248 0.84989 0.86173 0.87942 0.88341 0.88913 0.89136 0.89377 0.89855 0.90689 0.91401 0.92458 0.92957 0.93183 0.94483 0.95090 0.95543 0.96067 0.97303 0.98643 0.99025 0.99175 0.99843 1.00490 1.01041 1.01397 1.02213 1.02637 1.03867 1.04681 1.05426 1.07803 1.08231 1.10167 1.11469 1.12179 1.12970 1.13754 1.14808 1.15434 1.15948 1.17619 1.19546 1.19999 1.21022 1.23018 1.24912 1.27837 1.28636 1.29159 1.30028 1.31300 1.31712 1.33410 1.35456 1.44786 1.44867 1.49396 1.50344 1.50478 1.54892 1.63166 1.67837 1.71900 1.92101 5.14189 5.14781 5.27809 7.44544 22.24778 22.29630 22.33817 22.40781 22.42479 22.48363 22.48801 22.48964 22.52556 22.55772 22.56146 22.56317 22.56474 22.58537 22.60659 22.60737 22.61337 22.63863 22.64282 22.64505 22.65835 22.67327 22.69057 22.74290 22.75663 22.78072 31.49315 31.51230 31.55845 31.56354 41.55447 41.55700 52.97865 191.70172</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">S F O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">0.265232 -0.200249 -0.281397 -0.220585 -0.177623 -0.109139 -0.305762 -0.007947 -0.411309 -0.391448 -0.380676 -0.403050 0.439452 0.263962 -0.766965 -0.365398 -0.371809 -0.228875 -0.227873 -0.276214 -0.268767 0.142862 0.118865 0.097977 0.448967 -0.317135 -0.360154 -0.459450 -0.322491 -0.245332 -0.199696 0.358267 -0.168573 -0.379734 0.220075 0.232868 0.232926 0.219357 0.264268 0.229806 0.274577 0.233462 0.329652 0.315422 0.235977 0.225767 0.219227 0.219112 0.226014 0.273256 0.255336 0.274578 0.253047 0.238191 0.237237 0.239224 0.262685</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S F O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.265232 -0.200249 -0.281397 -0.220585 -0.177623 -0.109139 -0.305762 -0.007947 0.041634 0.060835 0.113399 0.104989 0.439452 0.263962 -0.121891 -0.129421 -0.146042 -0.009648 -0.008761 -0.276214 -0.042753 0.142862 0.118865 0.097977 0.448967 -0.043878 -0.104817 -0.184872 -0.069444 -0.007140 0.037541 0.358267 0.070652 -0.117049</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">5.45099673e-02 1.19253247e+00 -5.52464764e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.86566821e+02 -3.63240507e+01 3.73384291e+02 1.88094762e+01 2.28685910e+01 2.77149814e+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">-15.5784 -10.9873 -6.9199 -2.0889 -0.0012 0.0007 0.0008 2.1726 10.2028</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">-12.7675 -6.8611 7.1632 16.1102 19.4141 33.4565 45.8887 52.2229 62.3344 83.9112 90.5399 96.2249 120.3156 131.7251 158.3841 160.0019 171.3566 201.1533 218.4904 228.4303 240.5864 244.1299 254.4413 265.1906 283.6609 287.6053 314.9806 332.6517 345.7567 356.0485 409.1516 414.7213 423.8952 429.1441 449.4579 473.4840 488.0759 490.9071 499.5704 511.3044 513.7517 531.6842 532.6610 547.7359 560.8092 586.7258 593.7368 613.0036 616.2210 632.5148 645.3125 672.1452 685.9029 689.2842 690.9341 703.0994 716.2268 743.3321 752.3471 765.5825 779.6702 791.3123 794.5320 808.8229 837.2504 855.8644 865.1150 868.2035 889.5379 893.9427 906.1087 914.0002 914.9566 940.5113 953.3035 954.6961 973.2522 976.6498 977.9301 978.9512 981.3428 989.8353 1003.1002 1018.8636 1028.9706 1035.3385 1049.9579 1061.4059 1071.7185 1081.0357 1082.8503 1089.4973 1100.2059 1141.0015 1145.5046 1159.7581 1171.7124 1173.4035 1179.7083 1188.4799 1198.7682 1200.1718 1212.1284 1215.3806 1239.8193 1244.2659 1248.9467 1260.3140 1276.5046 1279.8413 1282.5843 1300.7225 1331.9216 1338.6618 1356.8677 1358.7634 1361.1505 1380.8722 1386.0232 1388.7583 1389.1274 1397.4361 1435.8676 1448.0011 1448.9034 1450.1892 1458.9347 1465.2277 1471.5895 1476.4986 1487.5317 1492.6756 1502.7198 1529.9521 1565.1142 1576.9449 1580.6088 1600.2328 1613.5860 1614.1561 1621.8150 1627.5085 2925.6851 2931.7892 2969.4456 2981.7481 3012.8793 3013.5116 3040.2015 3063.9787 3076.8705 3121.8364 3127.8784 3133.4703 3138.1367 3149.1360 3151.5934 3153.4114 3153.7325 3164.7528 3167.9169 3171.8212 3174.9657 3182.3053 3185.8185</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">4.6697 6.3806 6.0104 6.7385 4.9900 6.8980 5.1531 6.2593 6.0014 4.9937 5.8367 4.3630 8.2624 4.7896 5.8741 4.0521 4.4711 4.3790 5.0741 5.6981 5.9914 4.7637 3.6040 3.4493 5.1994 3.1508 4.8836 3.5677 8.4228 9.3225 3.1670 3.0077 3.8469 4.0678 3.1562 4.6177 3.6725 3.2926 8.7228 2.8456 6.7388 7.9234 4.0720 8.0316 6.9049 7.9277 3.2888 5.5612 3.8232 7.9899 5.5845 6.6472 4.2071 2.6571 1.8133 3.0091 4.4920 7.0398 1.8885 4.3210 1.7132 2.7087 1.5814 1.2643 6.9064 1.5046 2.1906 1.5245 2.5385 1.4937 1.5544 3.7987 2.0437 5.9085 1.6383 1.8776 1.4545 3.9920 1.3459 1.3729 2.1375 6.2548 1.3346 2.4455 2.4986 2.1945 2.4072 1.8844 2.0864 1.5792 2.0602 1.6241 2.0039 2.0625 1.1767 1.4596 1.0553 1.1856 2.9686 2.5205 1.2022 1.5435 2.2400 1.1959 1.3376 1.5344 3.8451 1.6156 1.5431 1.7541 1.4596 3.3448 1.4149 1.3509 1.5915 1.6585 1.4410 2.0552 9.8550 4.5311 6.7863 3.2477 3.1380 2.2181 2.3926 1.2206 2.6229 1.1460 2.6357 1.1128 1.1796 1.1070 2.1065 10.4719 6.9809 6.0546 8.2051 6.9923 7.0766 7.6401 6.1120 10.4350 1.0684 1.0699 1.0663 1.0677 1.0713 1.0860 1.0921 1.0953 1.0954 1.0843 1.0881 1.1015 1.0863 1.0912 1.0898 1.0948 1.0877 1.0953 1.1009 1.0938 1.1006 1.0945 1.0988</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0004 0.0002 0.0002 0.0010 0.0011 0.0045 0.0064 0.0101 0.0137 0.0207 0.0282 0.0238 0.0705 0.0490 0.0868 0.0611 0.0774 0.1044 0.1427 0.1752 0.2043 0.1673 0.1375 0.1429 0.2465 0.1536 0.2855 0.2326 0.5933 0.6963 0.3124 0.3048 0.4073 0.4414 0.3757 0.6099 0.5154 0.4675 1.2826 0.4383 1.0480 1.3197 0.6807 1.4197 1.2795 1.6079 0.6831 1.2312 0.8554 1.8834 1.3702 1.7693 1.1662 0.7438 0.5100 0.8764 1.3577 2.2918 0.6298 1.4922 0.6136 0.9993 0.5882 0.4873 2.8524 0.6494 0.9659 0.6771 1.1835 0.7033 0.7519 1.8697 1.0080 3.0793 0.8772 1.0083 0.8117 2.2434 0.7583 0.7752 1.2128 3.6107 0.7912 1.4957 1.5587 1.3859 1.5635 1.2508 1.4119 1.0874 1.4233 1.1358 1.4292 1.5820 0.9097 1.1567 0.8536 0.9618 2.4341 2.0976 1.0179 1.3099 1.9390 1.0408 1.2114 1.3996 3.5338 1.5120 1.4815 1.6928 1.4147 3.3342 1.4789 1.4263 1.7263 1.8041 1.5729 2.3089 11.1545 5.1488 7.7155 3.7367 3.8118 2.7401 2.9594 1.5125 3.2893 1.4496 3.3630 1.4294 1.5378 1.4532 2.8027 14.4422 10.0752 8.8709 12.0776 10.5496 10.8557 11.7284 9.4720 16.2850 5.3882 5.4181 5.5395 5.5931 5.7299 5.8106 5.9472 6.0585 6.1102 6.2262 6.2721 6.3724 6.3029 6.3758 6.3774 6.4143 6.3741 6.4634 6.5093 6.4834 6.5365 6.5304 6.5709</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">1.7223 0.2018 1.2419 0.1520 0.3753 0.8356 0.9051 1.9070 3.3187 0.5480 0.7691 0.5753 3.4833 3.4122 0.4227 3.9188 1.8442 3.7407 1.3490 0.4703 1.7682 5.3151 1.1133 1.2663 0.7412 5.7970 1.4130 6.2124 2.0013 13.3472 9.3392 1.8125 0.5435 3.4663 5.9019 3.4967 5.3945 0.1900 5.3385 8.7428 5.4681 2.1360 1.9732 5.9858 5.8720 8.6110 1.6586 3.7516 13.8561 3.8994 5.8618 4.2892 17.4253 27.2558 40.6955 4.1526 1.4927 2.8773 78.7006 36.1626 71.8405 8.2025 22.4574 0.0676 27.1225 1.1272 31.8560 4.6867 5.7461 0.6035 14.6010 9.3728 2.8434 11.1269 8.2235 12.8162 0.4805 10.3243 0.0455 2.7401 13.0737 4.4696 0.0075 23.5533 31.9012 2.3197 13.2607 5.0149 3.7147 12.7943 4.1589 4.4502 11.1230 87.5604 51.1948 37.7884 0.4864 14.0849 16.7979 136.7447 4.5295 3.5039 30.0867 97.4910 14.9317 12.3080 60.5502 33.5130 10.6985 14.9182 62.2573 39.4592 3.3430 1.0226 21.8824 43.7618 33.3565 112.0358 2.1791 36.0435 21.4846 138.2901 25.4389 1.9353 4.6993 55.4787 99.4241 51.0424 54.7238 62.8612 62.9258 16.4970 102.0742 512.5586 2.7858 13.1741 325.4845 55.0005 83.4859 74.0257 223.2072 221.2576 88.7254 28.1046 28.7136 21.6208 49.4292 21.0295 18.6917 10.6556 8.6943 11.4559 7.6429 6.1469 3.6890 35.0891 5.1946 39.4393 6.4159 9.8565 10.1621 3.5229 22.6522 0.5430 3.4796</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="57">16 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="2.19923"
                        z3="1.925056"/>
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                        id="a26"
                        x3="4.179621"
                        y3="0.584267"
                        z3="-2.573848"/>
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                        id="a27"
                        x3="2.589891"
                        y3="-1.731874"
                        z3="-2.147985"/>
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                        id="a28"
                        x3="1.837008"
                        y3="3.259584"
                        z3="1.931251"/>
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                        x3="3.754442"
                        y3="2.081023"
                        z3="2.928159"/>
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                        id="a30"
                        x3="4.119367"
                        y3="-0.41911"
                        z3="-3.555032"/>
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                        id="a31"
                        x3="3.322348"
                        y3="-1.578467"
                        z3="-3.337184"/>
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                        id="a32"
                        x3="1.921014"
                        y3="4.187452"
                        z3="2.981333"/>
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                        id="a33"
                        x3="3.804393"
                        y3="3.036957"
                        z3="3.965927"/>
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                        id="a34"
                        x3="2.880444"
                        y3="4.105697"
                        z3="4.004805"/>
                  <atom elementType="H"
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                        x3="-2.900328"
                        y3="0.603746"
                        z3="-0.070481"/>
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                        id="a42"
                        x3="-3.89234"
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                        id="a52"
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                        id="a53"
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                        y3="1.255309"
                        z3="2.890397"/>
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                        y3="-0.312305"
                        z3="-4.486359"/>
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                        id="a55"
                        x3="3.279943"
                        y3="-2.359372"
                        z3="-4.104275"/>
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                        id="a56"
                        x3="4.564696"
                        y3="2.952447"
                        z3="4.748275"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.899288"
                        y3="4.85787"
                        z3="4.798401"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">451.3672031999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23FN4O2S/c27-19-7-6-10-21(17-19)31-25(33)22-11-4-5-12-23(22)28-26(31)34-18-24(32)30-15-13-29(14-16-30)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,30,31,33,34,16,17,29,26,27,9,10,11,12,28,15,32,13,25,22,24,14,23,20,2,8,5,6,7,3,4,1/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,32.1,33.1/rA:57SFO1O1NNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s3s6;s1s14;s13;s13;s16;s17;s1s7s8;s18s19;;s4s7s22;s8s22;s7;s22;s24;s25;s25;s26;s27s30;s2s28;s29;s32s33;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s17;s18;s19;s21;s26;s27;s28;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
