<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277390</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.1178"
                        y3="-1.80519"
                        z3="2.06291"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.9372"
                        y3="0.91823"
                        z3="-2.54384"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-9.29712"
                        y3="-0.0632"
                        z3="0.17452"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-9.65056"
                        y3="0.85484"
                        z3="-1.06829"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.14684"
                        y3="-0.74589"
                        z3="-0.37332"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.66256"
                        y3="-1.16765"
                        z3="-0.81441"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-9.67786"
                        y3="-1.37187"
                        z3="-0.26541"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-9.9378"
                        y3="0.60869"
                        z3="1.26686"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.40973"
                        y3="0.01701"
                        z3="-0.16268"/>
                  <atom elementType="N"
                        id="a10"
                        x3="7.34855"
                        y3="1.50258"
                        z3="0.40416"/>
                  <atom elementType="N"
                        id="a11"
                        x3="7.55265"
                        y3="-0.93292"
                        z3="0.45953"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.74795"
                        y3="-2.38054"
                        z3="0.06326"/>
                  <atom elementType="N"
                        id="a13"
                        x3="9.2264"
                        y3="0.46948"
                        z3="1.40002"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-3.41165"
                        y3="0.54414"
                        z3="0.54803"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.02969"
                        y3="1.44826"
                        z3="-0.23125"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.17225"
                        y3="1.79478"
                        z3="-1.72114"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.10645"
                        y3="2.41803"
                        z3="0.51249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.98489"
                        y3="-0.14106"
                        z3="-0.1787"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.26931"
                        y3="-1.07577"
                        z3="0.12054"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.00752"
                        y3="0.40012"
                        z3="0.71626"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.24667"
                        y3="0.40456"
                        z3="-1.24898"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.32889"
                        y3="-0.82986"
                        z3="0.86394"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.94599"
                        y3="-0.98054"
                        z3="0.8162"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.86287"
                        y3="0.25326"
                        z3="-1.2707"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.20237"
                        y3="-0.45541"
                        z3="-0.25414"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.00177"
                        y3="0.25292"
                        z3="0.25471"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.40356"
                        y3="-0.2424"
                        z3="-0.09181"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.81523"
                        y3="0.35495"
                        z3="0.42844"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.59887"
                        y3="0.09581"
                        z3="0.26852"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.65157"
                        y3="1.2468"
                        z3="1.14476"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.38077"
                        y3="-0.66654"
                        z3="-0.35984"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.03139"
                        y3="1.10715"
                        z3="1.05746"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.7644"
                        y3="-0.78762"
                        z3="-0.43207"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.65019"
                        y3="2.77951"
                        z3="-1.82984"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.8109"
                        y3="1.07633"
                        z3="-2.24892"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.20557"
                        y3="1.82957"
                        z3="-2.23783"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.61362"
                        y3="3.39027"
                        z3="0.62806"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.16282"
                        y3="2.59822"
                        z3="-0.00774"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.88526"
                        y3="2.07228"
                        z3="1.53037"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.76155"
                        y3="0.9406"
                        z3="-2.05592"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.90004"
                        y3="-1.24262"
                        z3="1.70185"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.43256"
                        y3="-3.13032"
                        z3="0.14526"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.00686"
                        y3="-2.57363"
                        z3="-0.59769"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.7239"
                        y3="1.34919"
                        z3="1.36146"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.80711"
                        y3="-0.35837"
                        z3="1.39127"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.79279"
                        y3="1.24472"
                        z3="-0.18913"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.80444"
                        y3="0.2540"
                        z3="1.34312"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.12123"
                        y3="1.3151"
                        z3="1.15611"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.22852"
                        y3="2.0362"
                        z3="1.76157"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.73986"
                        y3="-1.36464"
                        z3="-0.91276"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.68078"
                        y3="1.79268"
                        z3="1.61801"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.20308"
                        y3="-1.58986"
                        z3="-1.04083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <formula concise="C19H19Cl2FN6O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">498.2105031999998</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/C19H19Cl2FN6O4S/c1-19(2)27-17(23)26-18(24)28(19)11-7-13(20)16(14(21)8-11)32-9-15(29)25-10-3-5-12(6-4-10)33(22,30)31/h3-8,25H,9,23-24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,31,32,33,21,22,26,28,18,29,24,23,27,25,20,19,15,2,1,4,13,12,14,11,10,9,6,7,8,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,29.1,30.1,31.1/rA:52ClClSFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;;;;;;s9s10;s15;s15;s9;s9s11s12;s10s11s13;s18;s18;s1s22;s2s21;s5s23s24;s5;s6s14s26;s14;s3;s28;s28;s29s30;s29s31;s16;s16;s16;s17;s17;s17;s21;s22;s12;s12;s13;s13;s26;s26;s14;s30;s31;s32;s33;/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-21459.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=000277390.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277390</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 35 32 19 16 16 16 16 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 3 0 1 0 0 0 0 2 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 3 3 3 5 5 6 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 21 21 22 22 23 24 26 26 26 28 28 29 29 30 30 31 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">23 24 4 7 8 29 25 26 27 15 18 19 15 20 19 20 19 42 43 20 44 45 27 28 48 16 17 34 35 36 37 38 39 21 22 24 40 23 41 25 25 27 46 47 30 31 32 33 32 49 33 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7089 1.7088 1.585 1.4322 1.4336 1.7083 1.3853 1.457 1.2022 1.5613 1.4337 1.4189 1.465 1.3218 1.335 1.4317 1.4062 1.0186 1.0116 1.3993 1.0114 1.0113 1.4298 1.4213 1.024 1.5363 1.5317 1.1 1.0966 1.0966 1.1026 1.0925 1.0975 1.41 1.4113 1.3922 1.0971 1.3919 1.0948 1.4051 1.4042 1.5266 1.1065 1.1062 1.417 1.4088 1.4026 1.4027 1.3896 1.0875 1.3908 1.0972 1.0981 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">4 4 4 7 7 8 25 15 15 18 15 19 19 19 42 20 20 44 27 27 28 9 9 9 10 10 16 15 15 15 34 34 35 15 15 15 37 37 38 9 9 21 9 9 11 10 10 11 18 18 24 18 18 23 1 1 22 2 2 21 5 5 23 5 5 5 27 27 46 6 6 14 14 14 30 3 3 32 28 28 32 28 28 33 29 29 30 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 3 3 3 5 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 8 29 8 29 29 26 18 19 19 20 20 42 43 43 44 45 45 28 48 48 10 16 17 16 17 17 34 35 36 35 36 36 37 38 39 38 39 39 21 22 22 11 12 12 11 13 13 24 40 40 23 41 41 22 25 25 21 25 25 23 24 24 27 46 47 46 47 47 14 26 26 30 31 31 32 33 33 32 49 49 33 50 50 30 51 51 31 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">103.2452 103.0818 102.1758 122.923 111.4849 111.0225 112.9957 119.6845 118.31 121.2916 121.3544 116.7802 115.4997 118.3803 113.8573 116.9339 117.0912 115.4202 125.8307 118.6834 115.485 111.8652 106.6315 108.6478 109.1923 107.973 112.5841 109.7597 111.9013 112.475 106.6127 107.9417 107.9021 109.3854 113.1933 111.8615 107.5636 105.8585 108.6337 119.0871 120.4975 120.4152 123.4103 118.8067 117.7764 125.1598 120.5517 114.2374 119.3517 120.1108 120.5374 119.2944 120.4585 120.2471 120.579 118.6592 120.7615 120.5154 118.7479 120.7351 120.1733 120.1101 119.4148 102.6229 109.3136 108.6702 111.9128 112.7978 111.1077 122.7152 125.7302 111.553 117.164 122.6853 120.1506 120.0195 120.3509 119.6277 119.4089 120.9299 119.6612 119.4427 120.5857 119.9715 120.6336 119.868 119.4972 120.7348 119.9461 119.318</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">4 4 7 7 8 8 26 26 25 25 25 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 20 15 15 20 20 19 19 42 42 43 43 44 44 45 45 28 28 48 48 27 27 48 48 9 9 9 10 10 10 17 17 17 9 9 9 10 10 10 16 16 16 9 9 22 22 9 9 21 21 18 18 40 40 18 18 41 41 1 1 22 22 2 2 21 21 5 5 46 46 47 47 14 14 31 31 14 14 30 30 3 3 33 33 3 3 32 32 28 28 49 49 28 28 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">3 3 3 3 3 3 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">29 29 29 29 29 29 25 25 26 26 26 15 15 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 20 20 19 19 20 20 19 19 19 19 20 20 20 20 27 27 27 27 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">32 33 32 33 32 33 23 24 27 46 47 10 16 17 10 16 17 21 22 21 22 11 12 11 12 9 16 17 11 13 9 12 10 13 9 11 9 11 10 11 10 11 6 26 6 26 30 31 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 24 40 24 40 23 41 23 41 2 25 2 25 1 25 1 25 5 24 5 24 5 23 5 23 6 14 6 14 6 14 32 49 32 49 33 50 33 50 30 51 30 51 31 52 31 52 29 51 29 51 29 52 29 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">90.5492 -89.9489 -159.7674 19.7344 -18.7792 160.7226 93.027 -93.318 176.4428 57.5136 -63.9003 153.1315 -87.557 34.0318 -17.3148 101.9967 -136.4144 56.3278 -123.4938 -133.5178 46.6605 6.7688 -174.1964 -163.5169 15.518 13.4462 -104.3439 132.9439 1.3807 -175.8656 8.5575 -170.4867 -13.5895 163.81 171.7393 -9.1712 31.6531 -149.2574 -20.4217 162.047 -163.62 18.8487 0.0005 179.5573 179.6225 -0.8207 -179.8998 0.1379 0.4677 -179.4947 -177.373 -59.2194 62.4389 -56.3397 61.8138 -176.5278 63.5706 -178.2758 -56.6175 170.0046 -70.0754 53.0485 48.4914 168.4114 -68.4647 -72.1216 47.7984 170.9223 179.9424 0.0679 -0.2359 179.8897 -179.3459 0.6097 0.8348 -179.2095 179.2814 -1.1754 -0.8447 178.6985 -179.8457 -0.0314 0.1985 -179.9872 -7.8377 178.4631 172.3444 -1.3547 7.816 -178.4809 -171.7352 1.9679 -5.9601 174.4993 111.1311 -68.4096 -122.7023 57.757 179.7742 -0.318 -0.2624 179.6454 -179.793 0.3191 0.2457 -179.6421 179.8998 0.305 0.3944 -179.2004 -179.9157 -0.316 -0.412 179.1878 -0.0594 179.5369 -179.9683 -0.3721 0.0926 -179.5097 179.9811 0.3789</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 155593 LenC2= 19727 LenP2D= 58500.</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= 392 RedAO= T EigKep= 2.94D-04 NBF= 392</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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 32 out of a maximum of 276</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00220 0.00260 0.00302 0.00511 0.00655 0.00711 0.00874 0.01107 0.01280 0.01402 0.01478 0.01495 0.01617 0.01688 0.01723 0.01734 0.01787 0.01839 0.01859 0.01898 0.01921 0.01948 0.02013 0.02028 0.02064 0.02065 0.02069 0.02101 0.02114 0.02129 0.02142 0.02148 0.02157 0.02210 0.02291 0.02564 0.03301 0.03976 0.04221 0.05279 0.05320 0.05418 0.05745 0.05972 0.06709 0.07155 0.07246 0.08576 0.10550 0.11490 0.13820 0.14028 0.14787 0.15690 0.15757 0.15905 0.15960 0.15968 0.15987 0.16000 0.16002 0.16005 0.16009 0.16013 0.16021 0.16033 0.16043 0.16113 0.16182 0.16308 0.17675 0.21174 0.21962 0.22462 0.22732 0.23212 0.23367 0.23638 0.23983 0.24210 0.24370 0.24650 0.24810 0.24932 0.24969 0.24989 0.25070 0.25125 0.25301 0.25412 0.25857 0.25969 0.26382 0.27731 0.27946 0.28907 0.29681 0.29746 0.32046 0.32665 0.33017 0.33290 0.33328 0.33413 0.33727 0.33856 0.33891 0.33979 0.34047 0.34108 0.34201 0.34276 0.34337 0.34644 0.34719 0.35110 0.35249 0.36179 0.38950 0.39597 0.40523 0.40973 0.41399 0.41546 0.41877 0.41917 0.42867 0.43953 0.44232 0.44503 0.44588 0.44860 0.45003 0.45299 0.45724 0.45755 0.45916 0.45974 0.46559 0.46873 0.46941 0.47732 0.49661 0.50872 0.55514 0.56964 0.60516 0.81108 1.03332 1.04058</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.53319134D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00211790 0.00000231 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000180 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000122 0.000017 0.008439 0.002118</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.862758e-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 3 3 3 5 5 6 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 21 21 22 22 23 24 26 26 26 28 28 29 29 30 30 31 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">23 24 4 7 8 29 25 26 27 15 18 19 15 20 19 20 19 42 43 20 44 45 27 28 48 16 17 34 35 36 37 38 39 21 22 24 40 23 41 25 25 27 46 47 30 31 32 33 32 49 33 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8215 1.8188 1.8623 1.6072 1.6081 1.8578 1.3987 1.4867 1.2641 1.5579 1.4266 1.4028 1.4714 1.3261 1.3328 1.4166 1.3808 1.0176 1.0165 1.381 1.0159 1.0155 1.3864 1.4115 1.0298 1.553 1.5401 1.1035 1.1044 1.1057 1.1018 1.1024 1.1032 1.4202 1.4239 1.4045 1.0922 1.4011 1.093 1.4199 1.4179 1.5367 1.1023 1.106 1.4251 1.4248 1.4066 1.4051 1.4043 1.0957 1.4074 1.0914 1.094 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-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|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">4 4 4 7 7 8 25 15 15 18 15 19 19 19 42 20 20 44 27 27 28 9 9 9 10 10 16 15 15 15 34 34 35 15 15 15 37 37 38 9 9 21 9 9 11 10 10 11 18 18 24 18 18 23 1 1 22 2 2 21 5 5 23 5 5 5 27 27 46 6 6 14 14 14 30 3 3 32 28 28 32 28 28 33 29 29 30 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 3 3 3 5 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 8 29 8 29 29 26 18 19 19 20 20 42 43 43 44 45 45 28 48 48 10 16 17 16 17 17 34 35 36 35 36 36 37 38 39 38 39 39 21 22 22 11 12 12 11 13 13 24 40 40 23 41 41 22 25 25 21 25 25 23 24 24 27 46 47 46 47 47 14 26 26 30 31 31 32 33 33 32 49 49 33 50 50 30 51 51 31 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">105.6705 105.5105 98.1422 122.5518 111.0108 110.7399 119.4848 123.0839 115.4395 121.4743 116.9499 115.2072 116.5203 122.3119 120.3298 119.3183 118.9891 121.6631 128.3283 113.8156 117.8494 109.946 108.5206 109.8161 109.4484 107.438 111.6631 108.8494 110.4395 111.9862 108.1212 108.4008 108.9456 107.0307 113.1124 110.4686 108.717 107.8024 109.5317 121.2366 119.8343 118.9277 123.6312 118.144 118.2247 126.7409 120.2386 113.0136 119.9518 120.19 119.8354 119.5754 119.892 120.5221 118.8096 118.4259 122.7555 118.2347 119.3613 122.3561 119.0258 124.3564 116.4125 109.2737 109.9696 110.6986 108.7512 108.9644 109.1484 126.3134 119.377 114.3062 117.2475 122.5755 120.1767 117.9419 118.4237 123.6343 120.5308 119.9272 119.5413 119.6185 119.5539 120.8269 117.6154 121.0091 121.3715 118.4207 120.8214 120.7543</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">4 4 7 7 8 8 26 26 25 25 25 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 20 15 15 20 20 19 19 42 42 43 43 44 44 45 45 28 28 48 48 27 27 48 48 9 9 9 10 10 10 17 17 17 9 9 9 10 10 10 16 16 16 9 9 22 22 9 9 21 21 18 18 40 40 18 18 41 41 1 1 22 22 2 2 21 21 5 5 46 46 47 47 14 14 31 31 14 14 30 30 3 3 33 33 3 3 32 32 28 28 49 49 28 28 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">3 3 3 3 3 3 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">29 29 29 29 29 29 25 25 26 26 26 15 15 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 20 20 19 19 20 20 19 19 19 19 20 20 20 20 27 27 27 27 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">32 33 32 33 32 33 23 24 27 46 47 10 16 17 10 16 17 21 22 21 22 11 12 11 12 9 16 17 11 13 9 12 10 13 9 11 9 11 10 11 10 11 6 26 6 26 30 31 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 24 40 24 40 23 41 23 41 2 25 2 25 1 25 1 25 5 24 5 24 5 23 5 23 6 14 6 14 6 14 32 49 32 49 33 50 33 50 30 51 30 51 31 52 31 52 29 51 29 51 29 52 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">89.6499 -90.2591 -160.0315 20.0595 -20.4118 159.6791 122.6463 -62.7548 -146.6717 94.0276 -26.6614 142.0912 -98.231 24.0809 -37.3698 82.308 -155.3801 57.6201 -121.9565 -122.9505 57.4728 17.4693 -162.6504 -162.0012 17.8791 32.7027 -86.4085 152.1747 -8.2532 172.7667 8.7635 -171.1166 -14.9312 164.1115 -177.2177 2.6692 13.243 -166.8702 -2.0317 178.8563 176.0268 -3.0852 -0.4698 178.8484 -179.4968 -0.1786 -179.2058 1.0037 -0.2125 -180.003 -175.8187 -57.2661 64.3435 -55.8303 62.7223 -175.6681 62.9999 -178.4475 -56.8379 172.5377 -67.7509 55.4315 52.9827 172.6941 -64.1236 -67.0362 52.6752 175.8575 -178.7243 3.0186 0.8561 -177.401 179.1104 0.2826 -0.476 -179.3038 -177.4424 0.0223 0.8209 178.2857 -179.6995 -0.808 -0.8792 178.0124 -4.451 -179.4736 176.6534 1.6308 1.4804 176.2076 -175.9568 -1.2296 -172.2453 8.3852 -52.1932 128.4373 66.6843 -112.6852 179.6962 0.008 -0.508 179.8038 -179.7358 -0.0422 0.4796 -179.8268 179.5815 0.2967 -0.5146 -179.7994 -179.6014 -0.2923 0.495 179.8041 0.508 179.79 -179.8026 -0.5206 -0.4614 -179.771 179.849</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.117796"
                                 y3="-1.805193"
                                 z3="2.062906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.937195"
                                 y3="0.918228"
                                 z3="-2.543838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-9.297117"
                                 y3="-0.063203"
                                 z3="0.174516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-9.650558"
                                 y3="0.854842"
                                 z3="-1.06829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.146843"
                                 y3="-0.745886"
                                 z3="-0.373317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.662555"
                                 y3="-1.167649"
                                 z3="-0.814405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-9.67786"
                                 y3="-1.371866"
                                 z3="-0.265406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-9.937797"
                                 y3="0.608685"
                                 z3="1.266857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.409732"
                                 y3="0.017008"
                                 z3="-0.162677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="7.348547"
                                 y3="1.502575"
                                 z3="0.404164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="7.552651"
                                 y3="-0.932923"
                                 z3="0.459533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.747951"
                                 y3="-2.380536"
                                 z3="0.06326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="9.226398"
                                 y3="0.46948"
                                 z3="1.400023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.411651"
                                 y3="0.544135"
                                 z3="0.548033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.029687"
                                 y3="1.448262"
                                 z3="-0.231249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.172248"
                                 y3="1.794778"
                                 z3="-1.721144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.106451"
                                 y3="2.418031"
                                 z3="0.51249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.984888"
                                 y3="-0.141061"
                                 z3="-0.178695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.269311"
                                 y3="-1.075775"
                                 z3="0.120542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.007519"
                                 y3="0.400122"
                                 z3="0.71626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.246674"
                                 y3="0.404563"
                                 z3="-1.248978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.328892"
                                 y3="-0.829857"
                                 z3="0.863935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.945986"
                                 y3="-0.980536"
                                 z3="0.816198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.862865"
                                 y3="0.253262"
                                 z3="-1.270696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.202371"
                                 y3="-0.455411"
                                 z3="-0.25414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.001766"
                                 y3="0.252919"
                                 z3="0.254714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.403563"
                                 y3="-0.242395"
                                 z3="-0.091813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.815227"
                                 y3="0.354951"
                                 z3="0.428443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.598869"
                                 y3="0.095814"
                                 z3="0.26852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.651574"
                                 y3="1.246798"
                                 z3="1.144764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.380769"
                                 y3="-0.666544"
                                 z3="-0.359837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.031393"
                                 y3="1.107145"
                                 z3="1.057457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.764402"
                                 y3="-0.78762"
                                 z3="-0.432065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.650189"
                                 y3="2.779513"
                                 z3="-1.82984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.810904"
                                 y3="1.076333"
                                 z3="-2.248916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.205572"
                                 y3="1.829566"
                                 z3="-2.237832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.613617"
                                 y3="3.390275"
                                 z3="0.628059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.162821"
                                 y3="2.598215"
                                 z3="-0.007742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.885261"
                                 y3="2.072283"
                                 z3="1.530371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.761546"
                                 y3="0.940604"
                                 z3="-2.055916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.900037"
                                 y3="-1.242617"
                                 z3="1.701851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.43256"
                                 y3="-3.130323"
                                 z3="0.145257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.006861"
                                 y3="-2.573628"
                                 z3="-0.597689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.723897"
                                 y3="1.349192"
                                 z3="1.361458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.807115"
                                 y3="-0.35837"
                                 z3="1.391273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.792794"
                                 y3="1.244724"
                                 z3="-0.189131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.804439"
                                 y3="0.254002"
                                 z3="1.343124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.12123"
                                 y3="1.315098"
                                 z3="1.156107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.228523"
                                 y3="2.036204"
                                 z3="1.761574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.739858"
                                 y3="-1.364641"
                                 z3="-0.912755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.680783"
                                 y3="1.792681"
                                 z3="1.618014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.203075"
                                 y3="-1.589855"
                                 z3="-1.040833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H19Cl2FN6O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.2105031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19Cl2FN6O4S/c1-19(2)27-17(23)26-18(24)28(19)11-7-13(20)16(14(21)8-11)32-9-15(29)25-10-3-5-12(6-4-10)33(22,30)31/h3-8,25H,9,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,31,32,33,21,22,26,28,18,29,24,23,27,25,20,19,15,2,1,4,13,12,14,11,10,9,6,7,8,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,29.1,30.1,31.1/rA:52ClClSFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;;;;;;s9s10;s15;s15;s9;s9s11s12;s10s11s13;s18;s18;s1s22;s2s21;s5s23s24;s5;s6s14s26;s14;s3;s28;s28;s29s30;s29s31;s16;s16;s16;s17;s17;s17;s21;s22;s12;s12;s13;s13;s26;s26;s14;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3884540 0.0272416 0.0267105</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-18.78367 -18.77573 -18.77527 -14.07654 -14.04889 -14.03137 -14.00620 -13.98478 -13.96760 -10.04671 -10.02744 -9.99874 -9.99591 -9.99510 -9.99373 -9.99136 -9.98815 -9.98792 -9.98021 -9.96259 -9.95590 -9.95207 -9.94940 -9.93830 -9.93828 -9.93626 -9.89117 -9.88902 -9.21531 -9.21508 -7.97179 -7.04077 -7.04054 -7.02727 -7.02705 -7.02626 -7.02605 -5.99081 -5.98969 -5.98652 -1.19905 -1.07376 -1.03058 -1.00653 -1.00557 -0.93591 -0.90222 -0.87649 -0.86461 -0.84969 -0.84756 -0.83411 -0.80676 -0.79056 -0.77389 -0.76426 -0.72837 -0.72685 -0.70518 -0.69354 -0.68304 -0.65455 -0.63655 -0.61424 -0.60819 -0.58849 -0.58368 -0.57305 -0.56859 -0.55953 -0.54629 -0.52978 -0.52617 -0.51488 -0.50262 -0.49568 -0.49127 -0.48243 -0.47305 -0.46833 -0.46168 -0.45797 -0.44902 -0.43739 -0.43698 -0.43173 -0.42709 -0.42585 -0.42008 -0.41599 -0.41329 -0.40918 -0.40635 -0.40371 -0.39828 -0.39040 -0.37929 -0.37631 -0.37192 -0.36684 -0.36366 -0.35415 -0.35376 -0.34780 -0.34305 -0.33751 -0.33424 -0.33184 -0.32304 -0.32090 -0.31514 -0.30810 -0.30029 -0.29612 -0.29338 -0.28751 -0.27729 -0.27162 -0.26200 -0.25950 -0.25394 -0.24765 -0.24275 -0.23977 -0.22615 -0.21071 -0.19334 -0.18079</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.10272 -0.07728 -0.07644 -0.07075 -0.05186 -0.03728 -0.02367 -0.01224 0.00179 0.01485 0.02726 0.03625 0.04002 0.05013 0.05742 0.06321 0.06865 0.07644 0.07760 0.08143 0.08653 0.08825 0.08998 0.10293 0.10605 0.11159 0.11382 0.11766 0.12265 0.12586 0.12852 0.13416 0.13676 0.13801 0.14791 0.14807 0.15944 0.16612 0.16875 0.17335 0.17545 0.18307 0.18339 0.18588 0.19309 0.19987 0.20488 0.20990 0.21701 0.23022 0.23112 0.23677 0.23939 0.24316 0.25141 0.25551 0.25820 0.26353 0.27452 0.28178 0.28831 0.29085 0.29441 0.29647 0.30249 0.30471 0.31061 0.31318 0.31779 0.32113 0.32442 0.32683 0.33321 0.33498 0.33662 0.34008 0.34243 0.34559 0.35607 0.36028 0.36299 0.36577 0.36941 0.37168 0.37308 0.37989 0.38334 0.39372 0.39561 0.40010 0.40171 0.40577 0.41473 0.41610 0.41928 0.42348 0.42613 0.43141 0.44095 0.45013 0.45187 0.46079 0.46693 0.47299 0.47875 0.48740 0.49102 0.49400 0.50687 0.50818 0.51662 0.52255 0.53369 0.53567 0.54640 0.55177 0.55997 0.56605 0.57198 0.57615 0.58764 0.59131 0.59437 0.60009 0.60418 0.61058 0.61369 0.62587 0.62958 0.63075 0.65736 0.66436 0.66844 0.67388 0.68159 0.68488 0.68762 0.68901 0.69634 0.70603 0.70968 0.72900 0.74389 0.75139 0.75640 0.76149 0.77752 0.77969 0.78516 0.79108 0.80841 0.81893 0.82757 0.84429 0.84630 0.84668 0.84902 0.86331 0.87386 0.88308 0.90033 0.90381 0.91163 0.91292 0.91820 0.92245 0.93158 0.94161 0.94396 0.94676 0.95158 0.95567 0.97043 0.97499 1.00274 1.00508 1.01513 1.02119 1.02451 1.03910 1.03997 1.06029 1.07154 1.09170 1.10334 1.11053 1.11449 1.12862 1.14132 1.14319 1.15340 1.16491 1.17477 1.18065 1.23073 1.27186 1.27980 1.29285 1.30643 1.34038 1.34902 1.36811 1.40695 1.42153 1.42909 1.44661 1.48186 1.48437 1.51036 1.52974 1.53390 1.66287 1.76329 1.85733 4.98089 5.04226 5.14198 5.85677 5.85913 5.87891 5.88661 5.90512 5.90733 7.28184 8.83414 8.90334 22.25583 22.26600 22.39772 22.40504 22.44744 22.52062 22.52350 22.53242 22.54179 22.55086 22.56845 22.59917 22.62725 22.64436 22.65550 22.68581 22.68938 22.75422 22.78123 31.44636 31.46895 31.46991 31.54700 31.55647 31.57172 41.50620 41.50920 41.52245 41.54515 52.91491 191.53683 217.74982 217.83255</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="392">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 id="a13"
                                 x3="7.999922"
                                 y3="0.40313"
                                 z3="2.857582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.97089"
                                 y3="0.295151"
                                 z3="-0.767738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.88811"
                                 y3="1.249125"
                                 z3="-0.023433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.780385"
                                 y3="0.964829"
                                 z3="-1.262343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.065077"
                                 y3="2.538943"
                                 z3="-0.199483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.580601"
                                 y3="0.023117"
                                 z3="-0.270187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.484534"
                                 y3="-1.054233"
                                 z3="0.873176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.084533"
                                 y3="0.332558"
                                 z3="1.825999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.264252"
                                 y3="0.218896"
                                 z3="-1.64084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.521065"
                                 y3="-0.181339"
                                 z3="0.658817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.194677"
                                 y3="-0.175432"
                                 z3="0.207317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.922793"
                                 y3="0.226571"
                                 z3="-2.056711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.846695"
                                 y3="0.044393"
                                 z3="-1.151608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.145087"
                                 y3="1.131251"
                                 z3="-2.183651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.623128"
                                 y3="1.190574"
                                 z3="-1.767497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.228446"
                                 y3="0.114905"
                                 z3="-0.152709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.647586"
                                 y3="-0.338666"
                                 z3="1.1405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.31828"
                                 y3="-0.871535"
                                 z3="0.871836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.378763"
                                 y3="0.869801"
                                 z3="-0.522969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.534715"
                                 y3="-1.103493"
                                 z3="1.534145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.601479"
                                 y3="0.642652"
                                 z3="0.135919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.510663"
                                 y3="1.784917"
                                 z3="-1.371501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.339936"
                                 y3="0.022414"
                                 z3="-1.126549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.187409"
                                 y3="0.899299"
                                 z3="-2.19328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.778613"
                                 y3="3.378449"
                                 z3="-0.207741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.485612"
                                 y3="2.557933"
                                 z3="-1.137165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.385107"
                                 y3="2.682641"
                                 z3="0.657269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.062207"
                                 y3="0.335251"
                                 z3="-2.377505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.745894"
                                 y3="-0.322236"
                                 z3="1.719097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.241283"
                                 y3="-3.038138"
                                 z3="1.322221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.120213"
                                 y3="-2.456299"
                                 z3="0.090175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.428654"
                                 y3="1.296366"
                                 z3="3.081952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.20465"
                                 y3="-0.435668"
                                 z3="3.392144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.089442"
                                 y3="1.02743"
                                 z3="-3.279655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.648901"
                                 y3="2.072792"
                                 z3="-1.882773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.188237"
                                 y3="-0.290157"
                                 z3="-0.443039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.431838"
                                 y3="-1.451958"
                                 z3="1.1511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.299126"
                                 y3="1.62074"
                                 z3="-1.310925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.620047"
                                 y3="-1.859577"
                                 z3="2.320241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.497455"
                                 y3="1.209184"
                                 z3="-0.136079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H19Cl2FN6O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.2105031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19Cl2FN6O4S/c1-19(2)27-17(23)26-18(24)28(19)11-7-13(20)16(14(21)8-11)32-9-15(29)25-10-3-5-12(6-4-10)33(22,30)31/h3-8,25H,9,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,31,32,33,21,22,26,28,18,29,24,23,27,25,20,19,15,2,1,4,13,12,14,11,10,9,6,7,8,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,29.1,30.1,31.1/rA:52ClClSFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;;;;;;s9s10;s15;s15;s9;s9s11s12;s10s11s13;s18;s18;s1s22;s2s21;s5s23s24;s5;s6s14s26;s14;s3;s28;s28;s29s30;s29s31;s16;s16;s16;s17;s17;s17;s21;s22;s12;s12;s13;s13;s26;s26;s14;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2313695 0.0333654 0.0305873</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= 328 328 328 328 328 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 155593 LenC2= 20433 LenP2D= 60035.</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= 392 RedAO= T EigKep= 3.51D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 346 346 347 347 347 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2779.57603456464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2778.99560814101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.580426423629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2779.91949187714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.923883736134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2776.83159937746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.087892499679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.31064199259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.479042615124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.43794562277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127303630188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.50603556252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068089939741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51719405763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011158495110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51957856447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002384506844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51976025522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181690752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51978022328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019968055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51980613532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025912042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51981365459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007519273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51981017058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003484011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51982193563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011765046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51982232000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000384378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51982233386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51982233441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51982233455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.51982233457</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">-2780.51982233</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">2.772869090577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.395934216684e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.700500068450e+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=      484350 IEndB=      484350 NGot=   402653184 MDV=   402339531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402339531 LenY=   402185426</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">3.63511549e+00 1.10371483e+00 4.77999703e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 17 16 9 8 8 8 8 7 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022909763 -0.025293067 0.037581643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025905815 0.019630625 -0.039005537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.094891428 0.007115897 0.009455591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025783999 0.083462999 -0.112144554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002850675 -0.002931164 -0.001668819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008562656 -0.056531778 -0.044247547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050405093 -0.183817392 -0.054809088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085799422 0.087164855 0.154442116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003245686 -0.015546039 0.011654397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006392806 0.002512860 0.005249698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004023864 0.002293950 0.005576680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007168872 0.011882734 -0.006747481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006373321 -0.002221729 -0.013217388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001603786 -0.005650736 -0.003816610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005928024 -0.011736076 -0.001263577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005848762 0.008887165 -0.006365016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064329 0.010207135 0.004785954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013159099 -0.001588891 -0.003596691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001050909 0.006407195 0.000553725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012340413 -0.004906155 -0.002302781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005271755 0.003565632 -0.004798346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008037983 -0.000476068 0.006401090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018539057 0.017647000 -0.027491768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020119492 -0.013103197 0.027833695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002584832 -0.003507963 -0.001838843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002586668 -0.007851398 -0.005027039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006276969 0.065690726 0.050891685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017587382 0.008200313 0.004841129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063248296 0.004236144 0.003018183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001540521 -0.003870710 -0.002301535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006422264 -0.011277860 -0.008000652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011975058 0.012737879 0.008846318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010676986 -0.009247349 -0.008317077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642345 0.003428174 0.001261110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002776608 -0.005374896 0.000544385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623443 0.003083624 -0.001236298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988948 -0.001050184 -0.002960679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005811519 -0.000094312 -0.003774351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193788 -0.004405419 0.002968008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005453517 -0.004933254 0.003142770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017970 0.000839586 -0.001651020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005334075 0.002067570 0.005514050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011009437 0.000668623 -0.002950154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621652 0.009749624 0.002948938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105573 -0.009693896 0.001879754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002934702 0.003030787 0.001837140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003992704 0.003560886 0.002294126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148922 -0.000968224 -0.000624285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002650523 0.003775300 0.002922486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002972309 0.004304097 0.003381263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000158425 -0.001539601 -0.000986234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189970 0.001465977 0.001317436</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.183817392</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029512363</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">-2780.65704377172</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65721545162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171679897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65720829323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007158383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65721753286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009239626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65758479520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000367262341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65753838052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046414679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759526355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056883030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759378138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001482171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759435530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000573918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759748839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003133090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759754473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759754494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759754511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759754516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-2780.65759755</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.770294703344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.397832030954e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.711586540431e+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=      484350 IEndB=      484350 NGot=   402653184 MDV=   402339531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402339531 LenY=   402185426</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="392">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="392">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">498.2105031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H19Cl2FN6O4S/c1-19(2)27-17(23)26-18(24)28(19)11-7-13(20)16(14(21)8-11)32-9-15(29)25-10-3-5-12(6-4-10)33(22,30)31/h3-8,25H,9,23-24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,31,32,33,21,22,26,28,18,29,24,23,27,25,20,19,15,2,1,4,13,12,14,11,10,9,6,7,8,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,29.1,30.1,31.1/rA:52ClClSFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;;;;;;s9s10;s15;s15;s9;s9s11s12;s10s11s13;s18;s18;s1s22;s2s21;s5s23s24;s5;s6s14s26;s14;s3;s28;s28;s29s30;s29s31;s16;s16;s16;s17;s17;s17;s21;s22;s12;s12;s13;s13;s26;s26;s14;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277390</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H19Cl2FN6O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.14479"
                        y3="-0.4308"
                        z3="1.41498"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.5734"
                        y3="0.41029"
                        z3="-3.83216"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-8.26423"
                        y3="-0.64641"
                        z3="2.00251"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-8.05911"
                        y3="0.57625"
                        z3="3.39212"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.4976"
                        y3="-0.03624"
                        z3="-1.52954"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.39221"
                        y3="2.02259"
                        z3="-2.32795"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-9.49718"
                        y3="-0.10419"
                        z3="1.12567"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-8.27029"
                        y3="-2.09471"
                        z3="2.7014"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.9321"
                        y3="0.03714"
                        z3="0.18647"/>
                  <atom elementType="N"
                        id="a10"
                        x3="6.73977"
                        y3="1.4280"
                        z3="1.16301"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.59101"
                        y3="-0.97793"
                        z3="1.61221"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.84456"
                        y3="-2.27417"
                        z3="0.77966"/>
                  <atom elementType="N"
                        id="a13"
                        x3="7.99992"
                        y3="0.40313"
                        z3="2.85758"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-2.97089"
                        y3="0.29515"
                        z3="-0.76774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.88811"
                        y3="1.24913"
                        z3="-0.02343"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.78039"
                        y3="0.96483"
                        z3="-1.26234"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.06508"
                        y3="2.53894"
                        z3="-0.19948"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5806"
                        y3="0.02312"
                        z3="-0.27019"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.48453"
                        y3="-1.05423"
                        z3="0.87318"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.08453"
                        y3="0.33256"
                        z3="1.8260"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.26425"
                        y3="0.2189"
                        z3="-1.64084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.52107"
                        y3="-0.18134"
                        z3="0.65882"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.19468"
                        y3="-0.17543"
                        z3="0.20732"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.92279"
                        y3="0.22657"
                        z3="-2.05671"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.8467"
                        y3="0.04439"
                        z3="-1.15161"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.14509"
                        y3="1.13125"
                        z3="-2.18365"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.62313"
                        y3="1.19057"
                        z3="-1.7675"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.22845"
                        y3="0.11491"
                        z3="-0.15271"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.64759"
                        y3="-0.33867"
                        z3="1.1405"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.31828"
                        y3="-0.87154"
                        z3="0.87184"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.37876"
                        y3="0.8698"
                        z3="-0.52297"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.53472"
                        y3="-1.10349"
                        z3="1.53415"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.60148"
                        y3="0.64265"
                        z3="0.13592"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.51066"
                        y3="1.78492"
                        z3="-1.3715"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.33994"
                        y3="0.02241"
                        z3="-1.12655"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.18741"
                        y3="0.8993"
                        z3="-2.19328"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.77861"
                        y3="3.37845"
                        z3="-0.20774"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.48561"
                        y3="2.55793"
                        z3="-1.13716"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.38511"
                        y3="2.68264"
                        z3="0.65727"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.06221"
                        y3="0.33525"
                        z3="-2.37751"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.74589"
                        y3="-0.32224"
                        z3="1.7191"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.24128"
                        y3="-3.03814"
                        z3="1.32222"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.12021"
                        y3="-2.4563"
                        z3="0.09018"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.42865"
                        y3="1.29637"
                        z3="3.08195"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.20465"
                        y3="-0.43567"
                        z3="3.39214"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.08944"
                        y3="1.02743"
                        z3="-3.27965"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.6489"
                        y3="2.07279"
                        z3="-1.88277"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.18824"
                        y3="-0.29016"
                        z3="-0.44304"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.43184"
                        y3="-1.45196"
                        z3="1.1511"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.29913"
                        y3="1.62074"
                        z3="-1.31093"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.62005"
                        y3="-1.85958"
                        z3="2.32024"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.49746"
                        y3="1.20918"
                        z3="-0.13608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <formula concise="C19H19Cl2FN6O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">498.2105031999998</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/C19H19Cl2FN6O4S/c1-19(2)27-17(23)26-18(24)28(19)11-7-13(20)16(14(21)8-11)32-9-15(29)25-10-3-5-12(6-4-10)33(22,30)31/h3-8,25H,9,23-24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,31,32,33,21,22,26,28,18,29,24,23,27,25,20,19,15,2,1,4,13,12,14,11,10,9,6,7,8,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,29.1,30.1,31.1/rA:52ClClSFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;;;;;;s9s10;s15;s15;s9;s9s11s12;s10s11s13;s18;s18;s1s22;s2s21;s5s23s24;s5;s6s14s26;s14;s3;s28;s28;s29s30;s29s31;s16;s16;s16;s17;s17;s17;s21;s22;s12;s12;s13;s13;s26;s26;s14;s30;s31;s32;s33;/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-23174.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=000277390-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">000277390</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 35 32 19 16 16 16 16 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 3 0 1 0 0 0 0 2 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000424 0.000066 0.066592 0.021567</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.204457e-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">3715.7813751274</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">904</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">133</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">133</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H19Cl2FN6O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.000256"
                                 y3="-1.386915"
                                 z3="-0.130237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.15438"
                                 y3="3.701127"
                                 z3="-0.944877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-8.142167"
                                 y3="-1.306028"
                                 z3="-0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-7.994482"
                                 y3="-2.276897"
                                 z3="1.558472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.106028"
                                 y3="1.559227"
                                 z3="-0.639418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.841063"
                                 y3="3.186497"
                                 z3="1.128801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-9.279504"
                                 y3="-0.203469"
                                 z3="0.247956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-8.263176"
                                 y3="-2.404104"
                                 z3="-1.192403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.172345"
                                 y3="-0.519468"
                                 z3="-0.139911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="6.955445"
                                 y3="-1.186353"
                                 z3="1.45119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.671542"
                                 y3="-2.322293"
                                 z3="-0.703209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.942204"
                                 y3="-1.769093"
                                 z3="-2.161578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="8.036161"
                                 y3="-3.212935"
                                 z3="0.966482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.614927"
                                 y3="1.149387"
                                 z3="-0.052236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.191725"
                                 y3="-0.039165"
                                 z3="0.935774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.16479"
                                 y3="0.975074"
                                 z3="0.275212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.439637"
                                 y3="0.586533"
                                 z3="2.125259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.860981"
                                 y3="0.027261"
                                 z3="-0.269133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.623559"
                                 y3="-1.547249"
                                 z3="-0.981284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.201474"
                                 y3="-2.174826"
                                 z3="0.60219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.660487"
                                 y3="1.415492"
                                 z3="-0.492098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.72488"
                                 y3="-0.824779"
                                 z3="-0.165354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.438967"
                                 y3="-0.279144"
                                 z3="-0.274441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.356869"
                                 y3="1.929118"
                                 z3="-0.588469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.207061"
                                 y3="1.107905"
                                 z3="-0.470419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.651268"
                                 y3="2.587134"
                                 z3="0.285929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.153367"
                                 y3="2.337718"
                                 z3="0.492805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.922884"
                                 y3="0.620036"
                                 z3="-0.017124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.452005"
                                 y3="-0.534911"
                                 z3="-0.018079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.133261"
                                 y3="-0.641514"
                                 z3="-0.645662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.008325"
                                 y3="1.298038"
                                 z3="0.609231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.406096"
                                 y3="-1.234864"
                                 z3="-0.646203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.286948"
                                 y3="0.709926"
                                 z3="0.612341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.935071"
                                 y3="1.261615"
                                 z3="1.011641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.672111"
                                 y3="0.514723"
                                 z3="-0.591035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.643656"
                                 y3="1.891143"
                                 z3="-0.059145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.186221"
                                 y3="0.784503"
                                 z3="2.911001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.936028"
                                 y3="1.533206"
                                 z3="1.869182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.701825"
                                 y3="-0.125275"
                                 z3="2.532686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.517401"
                                 y3="2.081049"
                                 z3="-0.617311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.860608"
                                 y3="-1.893767"
                                 z3="0.017504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.263233"
                                 y3="-2.548184"
                                 z3="-2.731993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.266578"
                                 y3="-1.106005"
                                 z3="-2.531818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.483244"
                                 y3="-3.195139"
                                 z3="1.878526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.163428"
                                 y3="-3.990243"
                                 z3="0.325508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.5151"
                                 y3="3.592299"
                                 z3="-0.145582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.140909"
                                 y3="2.540903"
                                 z3="1.266044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.88507"
                                 y3="0.597431"
                                 z3="-0.524692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.296288"
                                 y3="-1.157838"
                                 z3="-1.128926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.836345"
                                 y3="2.265041"
                                 z3="1.085104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.58382"
                                 y3="-2.20115"
                                 z3="-1.127448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.134565"
                                 y3="1.216005"
                                 z3="1.084724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H19Cl2FN6O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.2105031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19Cl2FN6O4S/c1-19(2)27-17(23)26-18(24)28(19)11-7-13(20)16(14(21)8-11)32-9-15(29)25-10-3-5-12(6-4-10)33(22,30)31/h3-8,25H,9,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,31,32,33,21,22,26,28,18,29,24,23,27,25,20,19,15,2,1,4,13,12,14,11,10,9,6,7,8,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,26.2,27.2,29.1,30.1,31.1/rA:52ClClSFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;;;;;;s9s10;s15;s15;s9;s9s11s12;s10s11s13;s18;s18;s1s22;s2s21;s5s23s24;s5;s6s14s26;s14;s3;s28;s28;s29s30;s29s31;s16;s16;s16;s17;s17;s17;s21;s22;s12;s12;s13;s13;s26;s26;s14;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2313695 0.0333654 0.0305873</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= 30876 NPrTT= 155593 LenC2= 20433 LenP2D= 60035.</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= 392 RedAO= T EigKep= 3.51D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 346 346 347 347 347 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2779.67926778882</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2778.24741595311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.431851835712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2777.01988826408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.227527689030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2778.72657461408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.706686349999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.42879384390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.702219229824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.45906678232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030272938421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.62179783640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162731054078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.64145314553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019655309131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65567459423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014221448692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65708577297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001411178749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65725029206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164519086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65737700978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126717723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65739624288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019233099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65740089396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004651079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65758097563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180081665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65758637446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005398831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65757995354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006420918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759060382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010650282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759320103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002597207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759327596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759328725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759329012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759329019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2780.65759329022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-2780.65759329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.770294626854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.397832035319e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.711586757923e+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=      484990 IEndB=      484990 NGot=   402653184 MDV=   402338891</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402338891 LenY=   402184786</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652268 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= 540000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 1.09D+03 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 3.56D+02 4.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 1.87D+00 2.95D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 2.89D-03 1.36D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 9.64D-07 8.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 1.52D-10 1.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 3.46D-14 3.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 792 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 351.19 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">517.215 -10.497 334.640 14.867 20.661 201.730</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">815.523 -46.182 737.604 24.934 82.100 420.255</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">PT13084.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T20:04:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="133">-100.74711 -100.74512 -88.33559 -24.25083 -18.84161 -18.80559 -18.80536 -18.77704 -14.07544 -14.05555 -14.03955 -14.00833 -13.98870 -13.96689 -10.04444 -10.03171 -10.02484 -10.01284 -10.01271 -10.00034 -10.00034 -9.99755 -9.99514 -9.99216 -9.98523 -9.96084 -9.95931 -9.95895 -9.95788 -9.95367 -9.94337 -9.89598 -9.89389 -9.22588 -9.22400 -7.92627 -7.05181 -7.05003 -7.03777 -7.03759 -7.03593 -7.03550 -5.94616 -5.94460 -5.94343 -1.05326 -1.01986 -0.99090 -0.98895 -0.94863 -0.92390 -0.90303 -0.88310 -0.86621 -0.84965 -0.83129 -0.82735 -0.80839 -0.79502 -0.77972 -0.75391 -0.73021 -0.72705 -0.71177 -0.70156 -0.68928 -0.66106 -0.63569 -0.61824 -0.61295 -0.59868 -0.59198 -0.58512 -0.57320 -0.55298 -0.53602 -0.53418 -0.52821 -0.51102 -0.50483 -0.50243 -0.49468 -0.47726 -0.47697 -0.46456 -0.45885 -0.45327 -0.45090 -0.44477 -0.43530 -0.43097 -0.42773 -0.42653 -0.42358 -0.42149 -0.41608 -0.41196 -0.40585 -0.40226 -0.39802 -0.38243 -0.37992 -0.37144 -0.36785 -0.35790 -0.35432 -0.35244 -0.34987 -0.34411 -0.33603 -0.32820 -0.32265 -0.32141 -0.32136 -0.31710 -0.31477 -0.31073 -0.30748 -0.30102 -0.29722 -0.28285 -0.27797 -0.27159 -0.27026 -0.27021 -0.26104 -0.25961 -0.24255 -0.24016 -0.23306 -0.21587 -0.19506 -0.18593</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.14836 -0.10581 -0.09348 -0.09043 -0.08296 -0.08041 -0.07122 -0.04100 -0.03407 -0.02979 -0.00702 0.00336 0.00487 0.03585 0.03914 0.04435 0.06167 0.06245 0.06517 0.07174 0.07215 0.07699 0.08538 0.09734 0.09940 0.10347 0.10885 0.10979 0.11799 0.12198 0.12554 0.12795 0.13239 0.13650 0.14532 0.15037 0.15418 0.15606 0.15872 0.16290 0.16877 0.17332 0.17509 0.18256 0.18934 0.19215 0.19756 0.20050 0.21816 0.22018 0.22660 0.22978 0.23334 0.23813 0.23947 0.24686 0.24886 0.25389 0.26624 0.26825 0.27371 0.27720 0.28066 0.28571 0.29446 0.29703 0.29940 0.30068 0.30343 0.31185 0.31609 0.31754 0.32014 0.32397 0.33075 0.33169 0.33631 0.33717 0.34159 0.34507 0.35377 0.35618 0.36062 0.36475 0.36859 0.37539 0.37849 0.37972 0.38512 0.38641 0.39189 0.39852 0.40272 0.40933 0.41156 0.41330 0.41751 0.42255 0.43001 0.44028 0.44581 0.44858 0.45699 0.46030 0.47004 0.47522 0.48193 0.48621 0.49043 0.49745 0.50487 0.51086 0.51454 0.52432 0.53282 0.54297 0.55352 0.55673 0.56620 0.57164 0.57816 0.57946 0.58041 0.58991 0.59848 0.60295 0.61077 0.61284 0.62416 0.63359 0.64534 0.65811 0.66291 0.66735 0.67154 0.68007 0.68345 0.69463 0.69589 0.70891 0.72264 0.73441 0.73626 0.74826 0.74906 0.76140 0.76530 0.77857 0.78355 0.79063 0.79555 0.80175 0.81090 0.82904 0.84031 0.84824 0.85041 0.86735 0.87638 0.88272 0.89137 0.90352 0.91109 0.91225 0.91573 0.91827 0.91922 0.92283 0.93249 0.93968 0.94259 0.94627 0.95462 0.97146 0.98381 0.98836 1.00046 1.01293 1.01919 1.03486 1.04447 1.06058 1.06890 1.07605 1.08578 1.09942 1.11727 1.13356 1.14962 1.15166 1.16861 1.18484 1.19449 1.21346 1.23271 1.24768 1.26380 1.28566 1.30718 1.32487 1.34282 1.34859 1.36034 1.39248 1.40043 1.41014 1.41119 1.43807 1.48661 1.50956 1.53743 1.66534 1.71992 1.73761 4.97996 5.03110 5.06822 5.84076 5.84718 5.86930 5.88332 5.91186 5.92050 7.26514 8.77827 8.83302 22.23230 22.25456 22.38152 22.40362 22.45484 22.49951 22.50405 22.52246 22.53014 22.54473 22.56546 22.58194 22.60047 22.62677 22.64399 22.66103 22.67502 22.73349 22.74072 31.44289 31.46694 31.47327 31.54667 31.55581 31.57807 41.40013 41.40579 41.50604 41.51908 52.85723 191.49337 217.67876 217.74440</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl Cl S F O O O O N N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.032306 -0.011923 1.089834 -0.347989 -0.323476 -0.234981 -0.479583 -0.483249 -0.320358 -0.081507 -0.156965 -0.623954 -0.609895 -0.448758 0.190237 -0.671831 -0.725210 0.423527 0.209678 -0.014844 -0.385852 -0.391640 -0.265446 -0.255050 0.583362 -0.372880 0.158673 0.515260 -0.136341 -0.422820 -0.314096 -0.186786 -0.208400 0.240673 0.239108 0.196103 0.251748 0.218981 0.236552 0.281570 0.294739 0.342619 0.337614 0.322701 0.326424 0.276054 0.254209 0.372388 0.249954 0.321708 0.286492 0.285934</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl S F O O O O N N N N N N 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="33">-0.032306 -0.011923 1.089834 -0.347989 -0.323476 -0.234981 -0.479583 -0.483249 -0.320358 -0.081507 -0.156965 0.056279 0.039230 -0.076370 0.190237 0.004053 -0.017928 0.423527 0.209678 -0.014844 -0.104282 -0.096901 -0.265446 -0.255050 0.583362 0.157382 0.158673 0.515260 -0.136341 -0.172867 0.007612 0.099706 0.077533</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.31583185e+00 3.87811635e-01 -1.20195865e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.17214688e+02 -1.04970057e+01 3.34640170e+02 1.48667320e+01 2.06610963e+01 2.01729701e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6182 -0.0016 -0.0007 0.0005 1.6216 2.5269 8.9102 14.8734 19.2659</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">8.5006 14.1674 19.1365 23.0733 31.8926 37.2124 43.3403 55.3680 71.6116 76.1377 92.8847 95.9635 102.9744 111.6814 123.6535 138.3872 161.5065 169.0520 183.7613 187.7125 194.8227 202.9503 213.0024 217.4639 228.9437 240.1392 252.6276 254.0583 281.6585 292.4567 307.7670 316.2325 324.4544 337.7438 343.0113 365.2769 372.4562 381.5009 395.4945 399.6691 402.2248 412.7297 426.3211 437.9644 451.5558 484.9904 502.7013 503.1078 508.8827 517.5042 522.6846 530.2033 539.9496 547.2515 561.4705 572.0641 578.0004 615.8799 617.9015 628.1743 662.7242 682.8700 695.4140 719.2246 723.3193 729.1682 751.3714 781.6708 803.3320 813.9691 839.8712 842.3056 852.6849 858.3889 861.4063 880.7134 885.0997 914.4880 927.5799 945.7747 956.6553 964.3004 973.5882 983.8422 991.8028 992.5343 993.1068 998.6374 1039.7855 1042.9810 1050.4559 1105.1735 1122.9296 1124.5086 1130.3849 1183.9248 1187.1338 1188.7840 1196.5213 1207.7631 1218.5904 1246.1453 1274.5455 1293.0126 1301.6817 1327.9652 1331.6590 1371.2912 1382.9465 1390.2705 1393.1263 1398.5279 1414.5224 1422.6031 1440.8000 1448.0670 1456.8821 1460.9722 1468.7348 1475.3791 1477.5304 1523.4708 1529.5654 1545.5732 1571.6774 1589.2453 1592.7672 1598.7756 1615.1893 1623.0101 1630.0190 2982.9662 3004.2060 3014.5935 3079.9893 3095.5574 3096.9746 3105.7480 3114.4629 3141.5176 3163.4111 3171.0428 3178.9118 3182.2046 3194.9131 3429.7013 3548.2666 3565.7702 3701.2211 3726.4529</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">7.5646 7.3733 7.8390 11.1451 8.2018 5.5644 6.8667 5.2653 6.6982 9.0982 5.6648 8.2437 5.4014 8.0757 4.2778 5.3464 8.2704 7.8734 7.4849 5.7743 1.7531 5.2014 2.1791 5.4786 8.6234 3.1095 5.6103 1.4457 7.2398 10.6045 2.6951 2.8839 10.7665 10.3736 3.6363 7.2461 2.7313 5.6632 1.4982 2.5234 1.6107 2.9914 9.4722 4.4251 6.8306 3.3091 2.0681 4.7536 3.4944 5.4640 1.4505 2.2781 1.8859 4.2007 7.5388 5.3473 3.5270 6.8913 5.2970 4.5270 6.9988 6.1262 6.4341 3.3498 10.1527 6.5702 5.8306 1.2415 4.1423 6.2402 1.3112 5.7076 14.1421 2.6182 1.5099 1.7685 1.3476 1.5781 7.2014 1.8402 5.6108 1.3701 3.7791 5.4780 3.1920 3.0654 1.7242 1.3869 4.0562 2.5890 2.4311 1.8713 2.2528 1.3153 2.0251 1.2671 1.1302 1.8187 2.6496 2.4545 2.1755 3.8955 1.9607 4.8747 1.4000 1.8076 2.9550 1.2364 4.8133 2.4088 1.9524 3.0960 4.5767 5.1170 1.3840 1.0538 2.1112 1.0685 1.0925 2.3359 1.0607 2.7036 5.7160 2.4264 1.7877 6.5017 5.8113 4.7979 2.6897 2.0635 6.4420 1.0355 1.0356 1.0592 1.0994 1.1042 1.0999 1.1007 1.0991 1.0901 1.0915 1.0963 1.0929 1.0930 1.0957 1.0766 1.0447 1.0440 1.1050 1.1058</array>
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</module>
