<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188711</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-3.28603"
                        y3="0.0654"
                        z3="-2.22543"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.18902"
                        y3="-3.07274"
                        z3="0.57605"/>
                  <atom elementType="F"
                        id="a3"
                        x3="6.37749"
                        y3="-2.5694"
                        z3="-0.02817"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.70616"
                        y3="0.90687"
                        z3="-0.00896"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.95906"
                        y3="1.27398"
                        z3="1.95699"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.97198"
                        y3="-1.3440"
                        z3="0.35297"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.02793"
                        y3="0.86186"
                        z3="-0.07772"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.5329"
                        y3="-3.52399"
                        z3="0.63346"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.68529"
                        y3="-2.8096"
                        z3="0.54861"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.34317"
                        y3="-0.34391"
                        z3="0.41154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86712"
                        y3="-1.60537"
                        z3="-0.29493"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.17639"
                        y3="-0.14772"
                        z3="0.21279"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.34562"
                        y3="-1.83367"
                        z3="-0.20125"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.49199"
                        y3="-2.68297"
                        z3="0.51791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.40752"
                        y3="-1.50034"
                        z3="0.36008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.99936"
                        y3="-2.44897"
                        z3="-1.28531"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.07847"
                        y3="-1.47484"
                        z3="0.9432"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.80974"
                        y3="1.63419"
                        z3="0.80299"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.37438"
                        y3="-0.41855"
                        z3="0.20311"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.36998"
                        y3="-2.70463"
                        z3="-1.23725"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.45118"
                        y3="-1.71937"
                        z3="1.01186"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.40569"
                        y3="2.85472"
                        z3="0.18342"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.06675"
                        y3="-2.33192"
                        z3="-0.08308"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.41542"
                        y3="0.36946"
                        z3="-0.95827"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.31782"
                        y3="-0.17837"
                        z3="1.2169"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.0533"
                        y3="4.11181"
                        z3="0.69188"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.33002"
                        y3="2.74069"
                        z3="-0.86349"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.35409"
                        y3="1.38915"
                        z3="-1.11856"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.26153"
                        y3="0.84048"
                        z3="1.06533"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.27857"
                        y3="1.62224"
                        z3="-0.09533"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.62242"
                        y3="5.26202"
                        z3="0.13764"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.89786"
                        y3="3.89525"
                        z3="-1.40837"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.54233"
                        y3="5.1540"
                        z3="-0.91056"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.52395"
                        y3="-0.4240"
                        z3="1.5372"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.53295"
                        y3="-1.6097"
                        z3="-1.36266"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.82462"
                        y3="1.16753"
                        z3="-1.02564"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.43574"
                        y3="-2.73801"
                        z3="-2.17405"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.58451"
                        y3="-0.9840"
                        z3="1.79097"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.87745"
                        y3="-3.18447"
                        z3="-2.07359"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.0199"
                        y3="-1.43731"
                        z3="1.89891"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.31099"
                        y3="-0.79715"
                        z3="2.11729"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.34439"
                        y3="4.1897"
                        z3="1.51808"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.6141"
                        y3="1.75876"
                        z3="-1.24252"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.36428"
                        y3="1.99213"
                        z3="-2.02688"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.98963"
                        y3="1.02415"
                        z3="1.85559"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.01734"
                        y3="2.41692"
                        z3="-0.20634"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.35107"
                        y3="6.24292"
                        z3="0.52721"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.62071"
                        y3="3.81435"
                        z3="-2.21951"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.98651"
                        y3="6.05281"
                        z3="-1.33881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
               </bondArray>
               <formula concise="C 24 H 16 Cl 1 F 1 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.79880319999967</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/C24H16ClFN4O2S/c25-18-9-5-4-8-17(18)21-28-29-24-30(21)23(32)19(27-22(31)15-6-2-1-3-7-15)20(33-24)14-10-12-16(26)13-11-14/h1-13,19-20,27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,26,27,25,28,16,17,20,21,13,22,23,19,24,10,11,15,18,12,14,1,3,7,9,8,6,5,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.2,29.2,31.1,32.1/rA:49ClSFO1O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s10;s4s6s10;s11;s2s6s8;s6s9;s13;s13;s5s7;s15;s16;s17;s18;s3s20s21;s1s19;s19;s22;s22;s24;s25;s28s29;s26;s27;s31s32;s10;s11;s7;s16;s17;s20;s21;s25;s26;s27;s28;s29;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-2217.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=000188711.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">000188711</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">35 32 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="49">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="49">3 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 15 16 16 17 17 18 19 19 20 20 21 21 22 22 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">24 11 14 23 12 18 12 14 15 10 18 36 9 14 15 11 12 34 13 35 16 17 19 20 37 21 38 22 24 25 23 39 23 40 26 27 28 29 41 31 42 32 43 30 44 30 45 46 33 47 33 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7244 1.8362 1.7266 1.3332 1.2008 1.2181 1.4435 1.4319 1.444 1.4704 1.4083 1.0165 1.3585 1.3432 1.3516 1.5378 1.545 1.1429 1.499 1.1188 1.4075 1.4056 1.4594 1.3951 1.0914 1.396 1.0971 1.4929 1.4041 1.4055 1.3988 1.0896 1.3975 1.0908 1.4011 1.4012 1.3952 1.397 1.0925 1.3979 1.0914 1.3973 1.0902 1.3986 1.0903 1.3995 1.0901 1.0907 1.3988 1.0897 1.3995 1.0895 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">11 12 12 14 10 10 18 9 8 7 7 7 11 11 12 2 2 2 10 10 13 4 4 6 11 11 16 2 2 6 6 6 9 13 13 20 13 13 21 5 5 7 15 15 24 16 16 23 17 17 23 18 18 26 3 3 20 1 1 19 19 19 29 22 22 31 22 22 32 24 24 30 25 25 30 28 28 29 26 26 33 27 27 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">14 14 15 15 18 36 36 14 15 11 12 34 12 34 34 10 13 35 13 35 35 6 10 10 16 17 17 6 8 8 9 19 19 20 37 37 21 38 38 7 22 22 24 25 25 23 39 39 23 40 40 26 27 27 20 21 21 19 28 28 29 41 41 31 42 42 32 43 43 30 44 44 30 45 45 29 46 46 33 47 47 33 48 48 32 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">99.3914 126.968 129.651 103.3808 120.0096 117.6273 121.9564 108.8291 110.1065 111.1695 108.1252 108.1508 112.3435 109.9433 106.9279 108.1675 102.2922 109.8334 115.6128 109.867 110.711 120.1717 124.6923 115.1097 118.4615 121.7547 119.7715 122.7735 127.6084 109.6105 108.0507 125.2982 126.6483 120.6565 120.2058 119.1366 120.5324 120.5736 118.8873 119.8894 125.8741 114.232 121.6252 119.5905 118.7559 117.9686 120.7859 121.2449 118.1231 120.4896 121.3873 118.8511 120.4555 120.6692 118.4411 118.6111 122.9476 119.321 119.0177 121.6599 119.9868 119.5672 120.4447 119.471 120.1399 120.3881 119.4852 120.3279 120.1825 118.8471 120.4112 120.7417 120.3716 119.6966 119.9316 120.3729 119.6497 119.9772 120.0871 119.8358 120.0764 120.0815 119.908 120.0101 120.2032 119.9098 119.8866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">14 14 14 11 11 14 14 15 15 12 12 15 15 12 12 14 14 18 18 18 36 36 36 10 10 36 36 14 9 9 8 8 7 7 7 12 12 12 34 34 34 7 7 11 11 34 34 2 2 10 10 35 35 11 11 17 17 11 11 16 16 6 6 9 9 13 13 37 37 13 13 38 38 5 5 7 7 15 15 25 25 15 15 24 24 16 16 39 39 17 17 40 40 18 18 27 27 18 18 26 26 1 1 19 19 19 19 41 41 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 45 26 26 47 47 27 27 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">11 11 11 14 14 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 10 10 18 18 18 18 9 14 14 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">10 13 35 6 8 4 10 4 10 2 8 2 8 9 19 9 19 11 12 34 11 12 34 5 22 5 22 15 2 6 6 19 2 13 35 2 13 35 2 13 35 4 6 4 6 4 6 16 17 16 17 16 17 20 37 20 37 21 38 21 38 24 25 24 25 23 39 23 39 23 40 23 40 26 27 26 27 1 28 1 28 29 41 29 41 3 21 3 21 3 20 3 20 31 42 31 42 32 43 32 43 30 44 30 44 30 45 30 45 33 47 33 47 33 48 33 48 29 46 29 46 28 46 28 46 32 49 32 49 31 49 31 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">53.9017 176.3911 -66.0044 -22.4936 158.6165 175.0105 -6.7683 -4.8149 173.4063 0.0427 179.1091 179.9045 -1.029 -178.6673 0.7636 1.4761 -179.093 -117.0623 119.1773 3.7271 70.1127 -53.6477 -169.0978 2.798 -177.9223 175.3038 -5.4165 0.7801 179.2225 0.2133 -1.4378 179.1411 169.979 56.0378 -70.1361 -68.6983 177.3605 51.1867 50.2503 -63.6909 170.1353 -15.4415 166.4289 -138.4914 43.379 100.8065 -77.3231 95.7493 -82.9685 -146.9706 34.3116 -21.2269 160.0553 -178.8738 0.7505 -0.1298 179.4944 178.934 -2.0175 0.2326 179.2811 60.8259 -121.1383 -119.8485 58.1872 0.0344 179.7517 -179.5938 0.1235 -0.2345 179.7765 -179.2988 0.7122 -62.2527 115.9698 118.518 -63.2595 -0.6682 178.8995 -178.7199 0.8478 -178.9241 0.658 -0.8319 178.7502 -179.8667 -0.0412 0.4173 -179.7572 179.966 0.1409 -0.0451 -179.8702 178.8325 -0.8083 0.6139 -179.0269 -178.568 0.6763 -0.3781 178.8662 179.2484 -0.7507 -0.3205 179.6803 0.3084 -179.86 -179.2701 0.5616 -0.3986 179.8789 179.2413 -0.4812 -0.0736 179.722 -179.3189 0.4766 -0.2257 179.9205 179.7735 -0.0803 0.2305 -179.9162 -179.6008 0.2525 -0.0473 -179.8299 179.6745 -0.1081 0.2856 -179.9318 -179.5098 0.2729</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 145730 LenC2= 22297 LenP2D= 66282.</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= 378 RedAO= T EigKep= 6.54D-04 NBF= 378</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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 14 out of a maximum of 283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00172 0.00367 0.00649 0.00928 0.01033 0.01142 0.01358 0.01419 0.01449 0.01515 0.01535 0.01721 0.01783 0.01866 0.02019 0.02054 0.02068 0.02077 0.02081 0.02088 0.02093 0.02098 0.02100 0.02101 0.02106 0.02107 0.02109 0.02109 0.02112 0.02113 0.02115 0.02118 0.02123 0.02131 0.02132 0.02134 0.02206 0.02660 0.03143 0.03815 0.04285 0.04405 0.04784 0.04970 0.05295 0.06004 0.06812 0.08834 0.14565 0.14915 0.15831 0.15901 0.15955 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16014 0.16026 0.16091 0.16886 0.18765 0.19171 0.21717 0.21902 0.21977 0.22003 0.22006 0.22324 0.22705 0.22933 0.23321 0.23618 0.23864 0.24206 0.24581 0.24672 0.24926 0.24975 0.24996 0.25001 0.25117 0.25255 0.25807 0.27221 0.28128 0.28892 0.29514 0.31277 0.31757 0.31909 0.32487 0.33748 0.33873 0.34520 0.34638 0.34656 0.34682 0.34733 0.34755 0.34788 0.34793 0.34795 0.34844 0.34853 0.34878 0.34918 0.36943 0.37124 0.37764 0.38516 0.39835 0.41435 0.41583 0.41626 0.41742 0.41893 0.42296 0.43306 0.44043 0.44916 0.44965 0.45284 0.45358 0.45527 0.45727 0.45765 0.46014 0.46043 0.46220 0.46367 0.48423 0.49952 0.51224 0.54939 0.56735 0.89799 1.01510</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.23971507D-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">0.00177690 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000070 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="273">3.45520 3.66907 3.39092 2.65958 2.36141 2.40540 2.69964 2.68694 2.70103 2.75557 2.63942 1.93197 2.72281 2.52804 2.54088 2.94586 2.92367 2.10479 2.85492 2.08785 2.68139 2.68426 2.78559 2.66628 2.07145 2.66395 2.06837 2.83390 2.67666 2.68435 2.65539 2.06623 2.65673 2.06620 2.68074 2.68359 2.65409 2.66450 2.06802 2.66375 2.06876 2.66717 2.07181 2.67253 2.06617 2.66999 2.06811 2.06909 2.67468 2.06960 2.67277 2.06971 2.07027 1.66947 2.22060 2.22996 1.81984 2.09402 2.05465 2.07114 1.86363 1.89146 1.99031 1.89016 1.84678 1.95465 1.88871 1.88776 1.85554 1.87714 1.83307 2.03238 1.92992 1.92300 2.12002 2.13355 2.02958 2.07581 2.12645 2.08024 2.15895 2.18557 1.93842 1.91061 2.22210 2.15041 2.11286 2.08973 2.08059 2.10419 2.10307 2.07567 2.11236 2.13867 2.03215 2.16062 2.06851 2.05166 2.05800 2.12705 2.09813 2.06671 2.11968 2.09678 2.05307 2.14463 2.08533 2.06835 2.07048 2.14435 2.09404 2.05370 2.13478 2.11289 2.06308 2.10721 2.09898 2.06588 2.11832 2.09690 2.10661 2.07875 2.07736 2.09449 2.11127 2.09341 2.09050 2.09928 2.09571 2.08436 2.10306 2.09596 2.09244 2.09479 2.09638 2.09156 2.09519 2.09260 2.09626 2.09428 0.96710 -3.12742 -1.07916 -0.32320 2.79299 -3.02436 0.10824 -0.08134 3.05127 -0.21444 2.94939 3.08876 -0.03060 -2.94029 0.21325 0.03852 -3.09112 -1.97363 2.12080 0.10014 1.54765 -0.64110 -2.66176 0.07678 -3.06140 2.83514 -0.30304 0.01313 -3.10705 0.01190 -0.03269 3.09754 2.89326 0.80283 -1.40931 -1.23571 2.95705 0.74491 0.84349 -1.24694 2.82410 -0.25759 2.89307 -2.46719 0.68347 1.73624 -1.39629 1.79730 -1.30394 -2.40712 0.77483 -0.19153 2.99041 -3.11123 0.02673 -0.00891 3.12905 3.10863 -0.05765 0.00750 3.12439 1.03606 -2.18184 -2.09207 0.97322 0.00528 -3.14009 -3.13270 0.00512 -0.00258 3.13290 -3.11986 0.01562 -0.36422 2.75830 2.77391 -0.38676 -0.00109 3.10047 -3.06706 0.03450 -3.10036 0.03913 -0.03028 3.10921 -3.14157 -0.00019 0.00374 -3.13808 3.14024 -0.00113 0.00468 -3.13669 -3.13837 0.00485 0.02163 -3.11834 -3.13898 -0.04382 -0.01680 3.07836 3.08884 -0.04016 -0.01359 3.14059 0.00576 -3.13592 -3.13368 0.00782 -0.00981 3.13331 3.13011 -0.00995 0.00018 3.13103 -3.09572 0.03513 -0.01236 3.14039 3.11652 -0.01392 0.01614 -3.13672 -3.12536 0.00496 -0.00696 -3.13841 3.13310 0.00164 0.01177 -3.13996 -3.11907 0.01240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000220 0.000021 0.007905 0.001777</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">-3.824443e-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 15 16 16 17 17 18 19 19 20 20 21 21 22 22 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">24 11 14 23 12 18 12 14 15 10 18 36 9 14 15 11 12 34 13 35 16 17 19 20 37 21 38 22 24 25 23 39 23 40 26 27 28 29 41 31 42 32 43 30 44 30 45 46 33 47 33 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.8284 1.9416 1.7944 1.4073 1.2496 1.273 1.4286 1.4219 1.4292 1.4582 1.3966 1.0224 1.4405 1.3378 1.3447 1.5588 1.5471 1.1138 1.5108 1.1048 1.4189 1.4204 1.4741 1.4109 1.0962 1.4097 1.0945 1.4996 1.4164 1.4205 1.4052 1.0934 1.4059 1.0934 1.4187 1.42 1.4045 1.41 1.0943 1.4095 1.0947 1.4115 1.0964 1.4142 1.0934 1.4129 1.0944 1.0949 1.4154 1.0952 1.4143 1.0952 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">11 12 12 14 10 10 18 9 8 7 7 7 11 11 12 2 2 2 10 10 13 4 4 6 11 11 16 2 2 6 6 6 9 13 13 20 13 13 21 5 5 7 15 15 24 16 16 23 17 17 23 18 18 26 3 3 20 1 1 19 19 19 29 22 22 31 22 22 32 24 24 30 25 25 30 28 28 29 26 26 33 27 27 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">14 14 15 15 18 36 36 14 15 11 12 34 12 34 34 10 13 35 13 35 35 6 10 10 16 17 17 6 8 8 9 19 19 20 37 37 21 38 38 7 22 22 24 25 25 23 39 39 23 40 40 26 27 27 20 21 21 19 28 28 29 41 41 31 42 42 32 43 43 30 44 44 30 45 45 29 46 46 33 47 47 33 48 48 32 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">95.6491 127.2243 127.7667 104.2714 119.9864 117.7266 118.6663 106.7816 108.3793 114.0412 108.2854 105.8055 112.0052 108.2199 108.1573 106.3168 107.5499 105.0229 116.4479 110.5808 110.1782 121.4692 122.2378 116.291 118.9283 121.8433 119.1884 123.6974 125.2304 111.0578 109.463 127.3292 123.204 121.0587 119.7342 119.2068 120.5586 120.5028 118.9237 121.0337 122.5317 116.4343 123.7998 118.5102 117.5526 117.9163 121.8699 120.2135 118.4185 121.4453 120.1353 117.6308 122.8802 119.4803 118.51 118.6323 122.8577 119.9853 117.6689 122.3085 121.0619 118.1999 120.7381 120.2638 118.359 121.3772 120.1428 120.7122 119.0928 119.0286 120.0019 120.9654 119.9412 119.7769 120.2819 120.0747 119.4231 120.4991 120.0894 119.8866 120.0239 120.1155 119.8334 120.0484 119.8961 120.1092 119.9922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">14 14 14 11 11 14 14 15 15 12 12 15 15 12 12 14 14 18 18 18 36 36 36 10 10 36 36 14 9 9 8 8 7 7 7 12 12 12 34 34 34 7 7 11 11 34 34 2 2 10 10 35 35 11 11 17 17 11 11 16 16 6 6 9 9 13 13 37 37 13 13 38 38 5 5 7 7 15 15 25 25 15 15 24 24 16 16 39 39 17 17 40 40 18 18 27 27 18 18 26 26 1 1 19 19 19 19 41 41 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 45 26 26 47 47 27 27 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">11 11 11 14 14 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 10 10 18 18 18 18 9 14 14 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">10 13 35 6 8 4 10 4 10 2 8 2 8 9 19 9 19 11 12 34 11 12 34 5 22 5 22 15 2 6 6 19 2 13 35 2 13 35 2 13 35 4 6 4 6 4 6 16 17 16 17 16 17 20 37 20 37 21 38 21 38 24 25 24 25 23 39 23 39 23 40 23 40 26 27 26 27 1 28 1 28 29 41 29 41 3 21 3 21 3 20 3 20 31 42 31 42 32 43 32 43 30 44 30 44 30 45 30 45 33 47 33 47 33 48 33 48 29 46 29 46 28 46 28 46 32 49 32 49 31 49 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">55.4228 -179.1751 -61.823 -18.5205 159.9701 -173.2001 6.2896 -4.617 174.8728 -12.3346 168.9865 176.9571 -1.7217 -168.4249 12.2673 2.2151 -177.0928 -113.0965 121.4878 5.7258 88.6275 -36.7883 -152.5503 4.4164 -175.3785 162.4907 -17.3042 0.8124 -178.0284 0.6259 -1.9146 177.4277 165.7956 46.0243 -80.725 -70.7806 169.4481 42.6987 48.3552 -71.4161 161.8345 -14.8183 165.6961 -141.4245 39.0899 99.4028 -80.0827 102.8881 -74.7892 -138.0058 44.3169 -11.0568 171.2659 -178.2488 1.5457 -0.5089 179.2856 178.1008 -3.3167 0.4294 179.0119 59.2806 -125.0916 -119.9394 55.6883 0.3015 -179.9111 -179.4941 0.2933 -0.1496 179.5039 -178.7542 0.8992 -20.8295 158.0892 158.9621 -22.1192 -0.0684 177.6559 -175.7349 1.9894 -177.6404 2.2401 -1.7379 178.1425 -179.9984 -0.0124 0.2106 -179.8034 179.9237 -0.0622 0.2656 -179.7204 -179.8159 0.2811 1.2273 -178.6758 -179.8539 -2.505 -0.9544 176.3946 176.9838 -2.2945 -0.7906 179.9311 0.322 -179.6771 -179.5554 0.4455 -0.554 179.5282 179.3461 -0.5717 0.0094 179.3976 -177.3823 2.0059 -0.7075 179.9321 178.5637 -0.7968 0.9344 -179.7121 -179.0665 0.287 -0.3994 -179.8245 179.5183 0.0931 0.6711 -179.9031 -178.7158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.286026"
                                 y3="0.065395"
                                 z3="-2.225431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.189021"
                                 y3="-3.072737"
                                 z3="0.576046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.377492"
                                 y3="-2.569401"
                                 z3="-0.028172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.70616"
                                 y3="0.906871"
                                 z3="-0.008958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.959057"
                                 y3="1.273982"
                                 z3="1.956993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.97198"
                                 y3="-1.343996"
                                 z3="0.352974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.027929"
                                 y3="0.861856"
                                 z3="-0.077722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.532903"
                                 y3="-3.523985"
                                 z3="0.633459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.685289"
                                 y3="-2.809601"
                                 z3="0.548613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.343171"
                                 y3="-0.343906"
                                 z3="0.411536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.867118"
                                 y3="-1.605365"
                                 z3="-0.29493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.176393"
                                 y3="-0.147724"
                                 z3="0.21279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.345619"
                                 y3="-1.83367"
                                 z3="-0.201254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.491991"
                                 y3="-2.682974"
                                 z3="0.517912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.407521"
                                 y3="-1.50034"
                                 z3="0.360079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.999355"
                                 y3="-2.448968"
                                 z3="-1.285313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.078473"
                                 y3="-1.474844"
                                 z3="0.943198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.809744"
                                 y3="1.634192"
                                 z3="0.802985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.374375"
                                 y3="-0.418548"
                                 z3="0.203113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.369984"
                                 y3="-2.704633"
                                 z3="-1.237255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.451175"
                                 y3="-1.719369"
                                 z3="1.01186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.40569"
                                 y3="2.854724"
                                 z3="0.183419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.066748"
                                 y3="-2.331924"
                                 z3="-0.083077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.415419"
                                 y3="0.369463"
                                 z3="-0.958269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.317823"
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.053305"
                                 y3="4.11181"
                                 z3="0.691882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.330019"
                                 y3="2.74069"
                                 z3="-0.863485">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.354087"
                                 y3="1.389152"
                                 z3="-1.118562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.261533"
                                 y3="0.840475"
                                 z3="1.065325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.278566"
                                 y3="1.622241"
                                 z3="-0.095325">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.622416"
                                 y3="5.262023"
                                 z3="0.137635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.897863"
                                 y3="3.895247"
                                 z3="-1.408372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.542333"
                                 y3="5.154003"
                                 z3="-0.910557">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.523952"
                                 y3="-0.423998"
                                 z3="1.537195">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="0.532953"
                                 y3="-1.6097"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.824623"
                                 y3="1.167525"
                                 z3="-1.025636">
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                           </atom>
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                                 id="a37"
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                                 y3="-2.738006"
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                                 id="a40"
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                                 y3="-1.437314"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 y3="-0.797147"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="4.189699"
                                 z3="1.518078">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
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                                 y3="1.75876"
                                 z3="-1.242519">
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                                 id="a44"
                                 x3="-5.364275"
                                 y3="1.992133"
                                 z3="-2.026876">
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                                 id="a45"
                                 x3="-6.989634"
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                                 z3="1.855593">
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                                 id="a46"
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                                 y3="2.416918"
                                 z3="-0.206336">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
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                                 y3="6.242916"
                                 z3="0.527213">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.620708"
                                 y3="3.814347"
                                 z3="-2.21951">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.98651"
                                 y3="6.052813"
                                 z3="-1.338809">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 Cl 1 F 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.79880319999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16ClFN4O2S/c25-18-9-5-4-8-17(18)21-28-29-24-30(21)23(32)19(27-22(31)15-6-2-1-3-7-15)20(33-24)14-10-12-16(26)13-11-14/h1-13,19-20,27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,26,27,25,28,16,17,20,21,13,22,23,19,24,10,11,15,18,12,14,1,3,7,9,8,6,5,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.2,29.2,31.1,32.1/rA:49ClSFO1O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s10;s4s6s10;s11;s2s6s8;s6s9;s13;s13;s5s7;s15;s16;s17;s18;s3s20s21;s1s19;s19;s22;s22;s24;s25;s28s29;s26;s27;s31s32;s10;s11;s7;s16;s17;s20;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1579074 0.0787077 0.0582539</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <matrix cols="378"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7096</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-202.2338 -209.5951 -195.4611</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.7870 -14.1143 0.8476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1962 -7.1651 6.9689 -16.7870 -14.1143 0.8476</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-118.6162 256.4837 6.8177 108.2754 179.6570 -1.5892 17.0580 2.2392 -31.8632 -12.2273</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-3.164099"
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                                 z3="-2.448815">
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                              </property>
                           </atom>
                           <atom elementType="S"
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                                 x3="0.188295"
                                 y3="-3.097423"
                                 z3="1.134919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="F"
                                 id="a3"
                                 x3="6.5118"
                                 y3="-2.498167"
                                 z3="-0.442206">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.678501"
                                 y3="0.938211"
                                 z3="0.113544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="2.092077"
                                 y3="1.251796"
                                 z3="2.063705">
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                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.967661"
                                 y3="-1.338593"
                                 z3="0.559537">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.027637"
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                                 z3="0.040236">
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                           <atom elementType="N"
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                                 x3="-3.766965"
                                 y3="-2.646441"
                                 z3="0.987978">
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                           </atom>
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                                 x3="0.358407"
                                 y3="-0.347918"
                                 z3="0.57673">
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                                 y3="-1.694175"
                                 z3="-0.023281">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.166699"
                                 y3="-0.167994"
                                 z3="0.389108">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.363812"
                                 y3="-1.866044"
                                 z3="-0.118824">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.536073"
                                 y3="-2.619279"
                                 z3="1.001478">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.393661"
                                 y3="-1.433432"
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                                 z3="-1.290275">
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                                 y3="-1.507331"
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                           </atom>
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                                 id="a18"
                                 x3="1.848097"
                                 y3="1.604109"
                                 z3="0.865033">
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                                 id="a19"
                                 x3="-4.353166"
                                 y3="-0.403859"
                                 z3="0.105354">
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                           <atom elementType="C"
                                 id="a20"
                                 x3="4.303763"
                                 y3="-2.662345"
                                 z3="-1.41203">
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                                 id="a21"
                                 x3="4.619289"
                                 y3="-1.716226"
                                 z3="0.846292">
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                                 id="a22"
                                 x3="2.410691"
                                 y3="2.856721"
                                 z3="0.262246">
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                                 x3="5.124293"
                                 y3="-2.289113"
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                                 id="a24"
                                 x3="-4.37515"
                                 y3="0.1485"
                                 z3="-1.198751">
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                           </atom>
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                                 id="a25"
                                 x3="-5.373974"
                                 y3="-0.000506"
                                 z3="1.007073">
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                                 id="a26"
                                 x3="2.847702"
                                 y3="3.87462"
                                 z3="1.14852">
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                                 id="a27"
                                 x3="2.540061"
                                 y3="3.047248"
                                 z3="-1.138977">
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                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.334348"
                                 y3="1.093779"
                                 z3="-1.597539">
                              <property dictRef="g:atomicType">
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                                 id="a29"
                                 x3="-6.34951"
                                 y3="0.943669"
                                 z3="0.626407">
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                                 x3="-6.324579"
                                 y3="1.498794"
                                 z3="-0.672642">
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                                 x3="3.382161"
                                 y3="5.076451"
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                                 y3="4.249255"
                                 z3="-1.643893">
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                                 x3="3.496247"
                                 y3="5.268677"
                                 z3="-0.755878">
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                                 y3="-0.349532"
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                                 y3="-1.882626"
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                                 x3="0.634964"
                                 y3="1.259663"
                                 z3="-0.800931">
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                                 y3="-2.738171"
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                           <bond atomRefs2="a3 a23" order="S"/>
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                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 Cl 1 F 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.79880319999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16ClFN4O2S/c25-18-9-5-4-8-17(18)21-28-29-24-30(21)23(32)19(27-22(31)15-6-2-1-3-7-15)20(33-24)14-10-12-16(26)13-11-14/h1-13,19-20,27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,26,27,25,28,16,17,20,21,13,22,23,19,24,10,11,15,18,12,14,1,3,7,9,8,6,5,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.2,29.2,31.1,32.1/rA:49ClSFO1O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s10;s4s6s10;s11;s2s6s8;s6s9;s13;s13;s5s7;s15;s16;s17;s18;s3s20s21;s1s19;s19;s22;s22;s24;s25;s28s29;s26;s27;s31s32;s10;s11;s7;s16;s17;s20;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.594289 0.000000 10.099695 6.544704 0.000000 3.254890 4.562289 8.899358 0.000000 7.124372 4.837638 6.314726 4.256610 0.000000 3.367671 2.841249 8.616807 2.338024 5.045207 0.000000 5.030963 4.163888 6.433846 2.709240 2.324703 3.734979 0.000000 4.814463 2.789133 9.296518 4.590586 6.648515 2.275624 5.703602 0.000000 4.143683 3.983599 10.378845 4.239817 7.119116 2.265286 5.998445 1.440549 0.000000 4.643922 2.810746 6.597427 2.453092 2.788511 2.528305 1.458194 4.301322 4.740362 0.000000 4.875397 1.941569 5.718219 3.663629 3.812841 2.914655 2.531480 4.061677 4.836625 1.558838 0.000000 3.478892 3.312673 8.067226 1.249626 3.929339 1.428597 2.436284 3.646355 3.641803 1.547102 2.575029 0.000000 6.172720 2.796612 4.208320 4.925255 3.815521 4.415885 3.014385 5.362745 6.278571 2.609627 1.510759 3.950428 0.000000 4.407883 1.794401 8.177234 3.669393 5.410825 1.421878 4.404921 1.337819 2.231098 2.988067 2.770460 2.553474 4.126929 0.000000 3.170564 3.993592 10.011189 2.958298 6.293972 1.429238 4.993051 2.259381 1.344656 3.906078 4.305044 2.566048 5.811596 2.250865 0.000000 6.514418 3.706422 3.696100 5.876099 5.060431 5.337402 4.009931 6.138275 7.062183 3.798279 2.523821 4.967134 1.418948 5.009082 6.647275 0.000000 7.322428 3.436341 3.700641 5.546339 3.185516 5.213918 3.337842 6.121350 7.088144 3.118155 2.562117 4.629158 1.420443 4.893315 6.635411 2.448868 0.000000 6.337684 4.993214 6.347256 3.666749 1.272974 4.828336 1.396648 6.702902 7.043522 2.472388 3.554220 3.529284 3.643611 5.413707 6.066788 4.711214 3.405123 0.000000 2.817396 5.379607 11.078513 2.992499 6.936678 2.602046 5.521140 3.681125 2.480289 4.735425 5.377748 3.207760 6.877939 3.694203 1.474058 7.677516 7.708305 6.562371 0.000000 7.868313 4.859353 2.417218 7.146947 5.682674 6.705979 5.004785 7.425772 8.420032 4.987742 3.832080 6.276291 2.463713 6.319063 8.036516 1.410925 2.839787 5.423831 9.074450 0.000000 8.552267 4.650238 2.419351 6.873508 4.083877 6.603995 4.476578 7.408166 8.438876 4.483307 3.852861 6.006971 2.457859 6.223188 8.023645 2.829288 1.409709 4.324868 9.098145 2.468748 0.000000 7.007795 6.415017 6.781605 4.519324 2.433629 6.071162 2.462584 8.075579 8.305114 3.818440 4.814410 4.686440 4.738346 6.790434 7.223237 5.549346 4.492917 1.499635 7.510377 6.070174 5.111835 0.000000 8.757574 5.213003 1.407328 7.542810 5.242303 7.210954 5.163322 7.949099 8.996109 5.226038 4.310964 6.678227 2.800995 6.800971 8.605713 2.412820 2.418714 5.227667 9.673134 1.405186 1.405883 5.847978 0.000000 1.828351 6.066883 11.229554 3.101238 7.327067 3.331520 5.584932 4.690168 3.600468 5.079895 5.678542 3.593831 7.116056 4.534530 2.549919 7.738684 8.073252 6.716160 1.416430 9.125233 9.410597 7.450947 9.845254 0.000000 4.122572 6.367580 12.231531 3.916134 7.643733 3.686968 6.527431 4.417430 3.095774 5.759000 6.547231 4.255713 8.038732 4.646233 2.487890 8.942342 8.734073 7.399545 1.420506 10.324535 10.140752 8.325835 10.828205 2.426007 0.000000 8.212984 7.462038 7.521199 5.493650 2.878843 7.121251 3.715174 9.086403 9.289985 4.934912 6.025953 5.747595 5.898774 7.836442 8.215582 6.776196 5.399120 2.496958 8.440739 7.169968 5.872599 1.418654 6.735916 8.459506 9.090245 0.000000 6.798222 6.961206 6.856517 4.879868 3.698852 6.514607 2.930570 8.587077 8.759030 4.385250 5.150599 5.139348 5.021177 7.301092 7.623455 5.509220 5.057564 2.564669 7.808654 5.982028 5.563737 1.420023 5.983549 7.498430 8.747930 2.451904 0.000000 2.774961 7.451985 12.432541 4.039458 8.281393 4.680170 6.574651 6.009587 4.809453 6.262060 6.978116 4.786244 8.379070 5.913424 3.839025 8.982140 9.304904 7.610007 2.470927 10.345823 10.627479 8.157965 11.064513 1.404508 2.825427 9.067516 8.126046 0.000000 4.630359 7.702721 13.356701 4.699083 8.568615 4.941031 7.401251 5.796196 4.437248 6.831312 7.709898 5.306000 9.185415 6.000371 3.794006 10.049693 9.892335 8.227629 2.464288 11.430257 11.288841 8.974046 11.959162 2.803853 1.409980 9.667046 9.304090 2.449291 0.000000 4.097867 8.173739 13.446242 4.745353 8.853739 5.343384 7.416790 6.474116 5.146068 7.045110 7.894287 5.523515 9.333648 6.533834 4.320624 10.065566 10.145772 8.316740 2.848128 11.437806 11.507030 8.889484 12.063976 2.429065 2.443970 9.648415 9.010939 1.414224 1.412909 0.000000 9.084191 8.789550 8.267073 6.558534 4.279506 8.353451 4.891487 10.391772 10.529621 6.210563 7.253635 6.946954 7.057889 9.140168 9.396805 7.781759 6.592733 3.802678 9.495095 8.059557 6.907444 2.452549 7.631439 9.372733 10.128120 1.409550 2.828054 9.841430 10.572868 10.428237 0.000000 7.833884 8.370329 7.664404 6.058310 4.869161 7.846446 4.328302 9.961359 10.068271 5.785924 6.546508 6.456543 6.343255 8.688545 8.888086 6.707783 6.315378 3.848535 8.942935 7.022782 6.644904 2.453904 6.974344 8.520941 9.827121 2.827063 1.411462 8.987486 10.247587 9.847368 2.449354 0.000000 8.915732 9.192894 8.337614 6.803444 5.104613 8.674136 5.139829 10.787701 10.883215 6.570238 7.479084 7.253375 7.252068 9.520105 9.699386 7.756134 6.992339 4.332761 9.722792 7.998983 7.253761 2.834173 7.742650 9.400598 10.466762 2.447599 2.448633 9.803957 10.842294 10.519866 1.415420 1.414333 0.000000 5.563177 2.826044 6.656484 3.026635 2.240235 2.946057 2.061964 4.415178 4.959888 1.113823 2.180899 2.169819 2.948391 3.171442 4.266026 4.315968 2.982836 2.466098 5.171488 5.360896 4.346677 3.952929 5.335007 5.743331 5.996790 4.824458 4.825063 6.905471 7.121892 7.517788 6.194481 6.196729 6.780343 0.000000 4.114546 2.470303 6.171265 3.676806 4.703129 2.887773 2.976128 4.047724 4.679684 2.204877 1.104835 2.707737 2.157444 2.882676 4.119949 2.595581 3.461426 4.214573 5.097834 4.004232 4.613454 5.303164 4.791827 5.190216 6.395405 6.617559 5.377087 6.485376 7.494723 7.531788 7.749406 6.723754 7.797916 3.088339 0.000000 4.465543 4.788656 6.984781 2.508329 3.213935 3.921156 1.022360 6.037254 6.151002 2.135123 3.063206 2.588510 3.636514 4.796694 5.028987 4.379144 4.177044 2.089443 5.335738 5.405152 5.238712 2.614220 5.741588 5.147251 6.400331 3.941392 2.634223 6.024515 7.135827 6.964832 4.918981 3.953562 4.925562 2.948570 3.157926 0.000000 5.905980 3.867677 4.580960 5.826424 5.780021 5.189890 4.346364 5.939995 6.774182 4.068490 2.718916 4.957629 2.181254 4.908351 6.377134 1.096163 3.443132 5.282184 7.350785 2.168330 3.925427 6.081057 3.407697 7.288217 8.684972 7.398166 5.874161 8.516725 9.751520 9.675973 8.363109 7.051942 8.215860 4.779314 2.325923 4.508993 0.000000 7.405963 3.422653 4.578448 5.222951 2.419098 4.977629 3.170971 5.933681 6.843408 2.867706 2.794614 4.345505 2.189519 4.719054 6.371562 3.446496 1.094545 2.991848 7.420079 3.934139 2.162828 4.233489 3.408467 7.915285 8.312464 4.968219 5.077707 9.117772 9.471251 9.830744 6.263157 6.349806 6.863203 2.364805 3.848288 4.144319 4.355978 0.000000 8.354874 5.709831 2.643305 7.966684 6.719471 7.509011 5.902174 8.156219 9.137543 5.929987 4.717104 7.130286 3.463693 7.114708 8.782893 2.194387 3.932942 6.376036 9.791415 1.093408 3.450756 6.900978 2.171735 9.745135 11.090312 8.018613 6.641040 10.940844 12.168150 12.098698 8.805596 7.571555 8.609843 6.387009 4.699006 6.182268 2.523285 5.027194 0.000000 9.462233 5.398804 2.645097 7.531051 4.205785 7.349915 5.099908 8.131573 9.170799 5.173617 4.747729 6.710291 3.456957 6.967490 8.763854 3.922445 2.188837 4.668231 9.830819 3.450080 1.093396 5.360356 2.171519 10.210927 10.789218 5.873177 5.961987 11.404904 11.934347 12.213265 6.866233 6.939653 7.351942 4.847235 5.595889 5.922134 5.018566 2.509656 4.338183 0.000000 4.979205 6.234228 12.319072 4.386073 7.667457 3.817894 6.828015 4.149686 2.916884 5.919945 6.690536 4.526738 8.160313 4.534238 2.662229 9.152895 8.743838 7.604060 2.164399 10.511424 10.151714 8.643961 10.924151 3.413350 1.094349 9.336540 9.214128 3.919617 2.182420 3.440925 10.450334 10.345775 10.915728 5.971530 6.677298 6.858042 8.978634 8.237498 11.326890 10.736458 0.000000 8.592985 7.348330 7.720463 5.637524 2.542155 7.106628 4.000146 8.943604 9.186816 4.986502 6.142803 5.809066 6.052016 7.738023 8.187633 7.082724 5.381404 2.659347 8.480785 7.489201 5.889794 2.164818 6.928609 8.674083 9.018279 1.094745 3.434179 9.322963 9.650264 9.785955 2.189105 3.921501 3.448798 4.633783 6.868914 4.430134 7.780706 4.757207 8.416136 5.759279 9.140872 0.000000 6.076184 6.462579 6.523532 4.591441 4.033428 6.045536 2.660728 8.074926 8.267566 4.028190 4.562885 4.752795 4.463616 6.799518 7.159887 4.774879 4.778895 2.812399 7.390276 5.337330 5.339082 2.192886 5.573598 6.993281 8.456356 3.451017 1.096367 7.689462 9.054284 8.699819 3.923529 2.167739 3.435256 4.682610 4.611627 2.171548 4.996823 4.983201 5.922935 5.920326 8.976308 4.344429 0.000000 2.880268 8.090059 12.671154 4.580201 8.764236 5.414440 6.908117 6.831249 5.703951 6.765718 7.423013 5.385249 8.746631 6.655392 4.716813 9.221691 9.732691 7.964390 3.454213 10.548472 10.999733 8.355619 11.336545 2.168841 3.918636 9.297800 8.141868 1.093379 3.445909 2.187852 9.953132 8.889178 9.763634 7.514029 6.829292 6.225017 8.687807 9.631320 11.065939 11.811825 5.012699 9.668537 7.655812 0.000000 5.724366 8.505602 14.251095 5.589639 9.243894 5.818678 8.264290 6.505318 5.149741 7.687143 8.620691 6.195019 10.089770 6.800928 4.659386 11.013641 10.718685 8.991319 3.451295 12.385779 12.119976 9.729525 12.856385 3.898206 2.172188 10.314250 10.138127 3.442567 1.094394 2.180240 11.204800 11.048335 11.548722 7.869289 8.475505 8.048337 10.757547 10.224738 13.154717 12.712789 2.512849 10.222109 9.962200 4.354831 0.000000 4.946920 9.255143 14.397771 5.656228 9.707885 6.420362 8.285950 7.560058 6.216145 8.021382 8.911299 6.523073 10.327221 7.626599 5.415500 11.037307 11.130542 9.132840 3.943005 12.395874 12.477815 9.586149 13.027253 3.419960 3.439415 10.278917 9.650409 2.172612 2.182991 1.094916 10.956007 10.374784 10.999651 8.498141 8.532125 7.773369 10.633336 10.810261 13.037756 13.173845 4.352179 10.445552 9.378365 2.514759 2.520464 0.000000 10.044794 9.628231 8.992975 7.400080 4.939914 9.201926 5.845112 11.205312 11.331885 7.096493 8.186080 7.811988 7.976742 9.977734 10.212850 8.748524 7.394219 4.670072 10.284837 8.973903 7.647214 3.443848 8.438115 10.218388 10.816341 2.173635 3.923238 10.635660 11.219786 11.124314 1.095186 3.442072 2.180393 6.965171 8.741219 5.931347 9.378216 6.979983 9.734543 7.477453 11.088183 2.525326 5.018613 10.774314 11.777071 11.609930 0.000000 7.965116 8.939262 7.979151 6.605274 5.827722 8.375325 4.995447 10.490352 10.565021 6.428432 7.047643 7.028850 6.824267 9.235062 9.374085 6.988355 6.945799 4.735779 9.371482 7.256852 7.214808 3.445241 7.351015 8.802691 10.318802 3.922204 2.174832 9.205313 10.679108 10.150541 3.442394 1.095246 2.179727 6.968769 7.074473 4.471875 7.211781 7.113291 7.665501 7.588628 10.919171 5.016554 2.489642 8.981511 11.520480 10.630110 4.347890 0.000000 9.773482 10.274888 9.106706 7.783155 6.176386 9.714536 6.211902 11.850997 11.910410 7.649858 8.538345 8.291875 8.279624 10.589655 10.703565 8.707320 8.018845 5.428193 10.656298 8.876246 8.195878 3.929709 8.615109 10.264265 11.374922 3.440221 3.440596 10.574757 11.668123 11.277270 2.181599 2.179364 1.095537 7.874492 8.817196 5.941140 9.143589 7.918045 9.417555 8.255764 11.858098 4.357538 4.336650 10.462708 12.353667 11.683908 2.512985 2.510424 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1514152 0.0760792 0.0580422</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= 349 349 350 350 351 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 28441 NPrTT= 145730 LenC2= 22170 LenP2D= 65659.</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= 378 RedAO= T EigKep= 6.79D-04 NBF= 378</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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= 347 351 351 351 351 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.03816496549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2248.36984566668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.668319298811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.26517115094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.895325484262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.43939125320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174220102257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.55421475882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114823505622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.58757833415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033363575330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59176037816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004182044007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59245028878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000689910615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59255112596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100837182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59255924235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008116391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59289027239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331030042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59290720836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016935968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59289492269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012285665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59290962313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014700437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59291013268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000509553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59291013884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59291013951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59291013950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.59291013945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</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">-2249.59291014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.242318177476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.244442313382e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.372440383946e+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=      451836 IEndB=      451836 NGot=   402653184 MDV=   402361251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402361251 LenY=   402217926</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">5.99951567e-01 2.29613793e+00 -1.15587781e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">17 16 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.022478501 -0.007945785 -0.040286601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012977608 -0.037786204 0.013284546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057564266 -0.010447276 0.002391822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022673391 0.064618706 -0.008240853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009804652 -0.012222073 0.069879004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003759864 -0.015940448 -0.001030000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168130 -0.007225255 0.009702079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036732293 -0.025656693 0.003096826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038195073 0.026871882 -0.000788069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003830423 0.011260286 0.007010873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123884 0.010580392 -0.010900953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018318587 -0.060055250 0.017210503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002359829 0.008411876 -0.008938235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029306248 0.019662114 -0.002252618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016419608 -0.002940063 0.001763552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004669945 -0.000420873 -0.003677515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006465434 0.004100545 0.009258081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016468282 0.003904506 -0.065652985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002611035 -0.005765771 0.002857802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001836195 -0.002796473 -0.004101856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483237 0.001231901 0.005148777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005030532 -0.007144632 0.005494825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036837268 0.006626148 -0.002206485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018198419 0.007249491 0.018338504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001886586 -0.004880960 0.006018423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003896457 0.003218662 0.007766363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000784765 -0.007343536 -0.005118135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000583283 0.004532646 -0.005539645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008136375 0.001281709 0.008924158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007354620 0.007784364 -0.000662113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003593349 0.008922022 0.004781128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007257631 0.000068015 -0.007955406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005235905 0.009138388 -0.005396432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000478845 0.003634495 -0.018440219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001661838 -0.001851917 0.007594104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200730 0.005770066 -0.002542750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002540206 -0.000330723 -0.002228200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001615691 -0.000986246 -0.001592004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003607143 -0.001009817 -0.000695486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065929 -0.000359419 0.000205210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001152636 -0.001211123 0.000346319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551254 -0.000609232 0.001825166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866135 -0.003715366 -0.000966935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000498513 0.000772144 -0.002261880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002069292 0.000578407 0.002325757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001912458 0.002293956 -0.000601793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001031564 0.003427129 0.001136263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002829796 -0.000285341 -0.002819698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001555245 0.002990625 -0.001463222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069879004</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015835877</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63099622170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63104670003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050478337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63104571355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000986479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63104705782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001344266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63104714590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63104717502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63104717636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63104717650</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">-2249.63104717643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000066</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">-2249.63104718</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.240659998435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.233903503099e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.320785541274e+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=      451836 IEndB=      451836 NGot=   402653184 MDV=   402361251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402361251 LenY=   402217926</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="378">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="378">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="378">-100.719103 -88.133217 -24.284741 -18.801284 -18.757715 -14.108549 -14.053903 -14.042501 -14.039178 -10.064708 -10.025224 -10.014331 -10.006430 -10.001109 -9.994576 -9.986374 -9.985955 -9.955672 -9.947344 -9.940220 -9.938807 -9.935002 -9.934209 -9.933864 -9.933119 -9.932579 -9.932430 -9.931915 -9.929490 -9.928810 -9.927649 -9.926178 -9.925436 -9.198161 -7.733989 -7.023820 -7.010214 -7.009936 -5.757338 -5.752528 -5.742839 -1.113543 -1.025310 -0.994400 -0.971013 -0.880686 -0.873917 -0.831984 -0.816733 -0.800377 -0.798090 -0.776096 -0.765976 -0.725447 -0.713956 -0.708181 -0.701023 -0.696872 -0.693694 -0.684148 -0.639299 -0.625350 -0.605671 -0.590208 -0.586490 -0.568108 -0.567578 -0.564247 -0.557152 -0.550137 -0.525684 -0.512265 -0.497886 -0.487807 -0.485511 -0.475882 -0.466831 -0.455036 -0.450378 -0.442516 -0.440920 -0.429012 -0.427265 -0.422597 -0.414782 -0.412462 -0.407619 -0.407028 -0.402437 -0.401502 -0.399758 -0.397312 -0.394934 -0.383236 -0.375716 -0.368424 -0.360909 -0.354474 -0.352145 -0.345197 -0.339097 -0.335852 -0.335114 -0.332138 -0.324264 -0.320816 -0.315878 -0.303913 -0.295380 -0.293919 -0.286327 -0.282040 -0.260863 -0.256034 -0.252767 -0.249919 -0.247601 -0.246164 -0.238276 -0.237150 -0.230829 -0.229950 -0.219915 -0.118966 -0.092288 -0.077208 -0.071540 -0.066046 -0.059554 -0.058914 -0.042134 -0.033611 -0.027839 -0.020621 -0.010622 0.008103 0.036785 0.045132 0.065227 0.073025 0.077001 0.079036 0.085115 0.087790 0.091267 0.096148 0.102951 0.106439 0.114598 0.117029 0.119826 0.123617 0.126364 0.127686 0.134952 0.138222 0.143535 0.146244 0.149017 0.149840 0.157973 0.158462 0.180221 0.181556 0.190679 0.191885 0.194815 0.200645 0.204984 0.210701 0.217273 0.221311 0.228089 0.236668 0.244956 0.247482 0.253816 0.255659 0.261828 0.262685 0.265792 0.266890 0.274086 0.274980 0.281223 0.283094 0.289588 0.292419 0.296013 0.300642 0.307687 0.313761 0.317347 0.319190 0.321798 0.322563 0.330016 0.334909 0.335405 0.339219 0.342401 0.346922 0.348700 0.354129 0.356783 0.358156 0.360618 0.364013 0.364791 0.368690 0.371311 0.376931 0.380756 0.384676 0.386060 0.390655 0.394745 0.397103 0.400194 0.402754 0.404480 0.410268 0.411719 0.414416 0.418956 0.424669 0.428024 0.431775 0.439473 0.444679 0.452805 0.456455 0.465800 0.467977 0.471082 0.481516 0.486748 0.491961 0.499407 0.501785 0.512670 0.514857 0.516465 0.526023 0.533370 0.536204 0.547370 0.564015 0.573844 0.580488 0.583412 0.590223 0.594799 0.599016 0.600797 0.603627 0.608953 0.621253 0.621886 0.631515 0.635260 0.648241 0.649484 0.660065 0.672845 0.675003 0.688994 0.697864 0.700365 0.708776 0.717070 0.720893 0.735274 0.747518 0.757577 0.768304 0.787339 0.804384 0.812120 0.821040 0.825991 0.832286 0.849813 0.869020 0.878144 0.886770 0.891312 0.893195 0.895188 0.897356 0.898712 0.912107 0.920707 0.933579 0.940110 0.944198 0.952464 0.964185 0.965148 0.974257 0.985459 0.993895 1.004059 1.017316 1.028109 1.044518 1.048843 1.061407 1.076541 1.093284 1.099732 1.104295 1.131022 1.142700 1.148342 1.155531 1.170921 1.176408 1.180180 1.202978 1.217868 1.247038 1.274722 1.298517 1.312599 1.333619 1.346794 1.362160 1.448355 1.465764 1.470219 1.474833 1.484384 1.566530 1.679586 1.734639 1.921680 5.106644 5.131085 5.229327 5.883618 5.899298 5.942132 7.483985 8.862605 22.255440 22.290883 22.302180 22.416693 22.431753 22.478577 22.481492 22.499184 22.533926 22.545614 22.549063 22.570729 22.576038 22.588310 22.619238 22.643259 22.647382 22.652523 22.660029 22.665580 22.680954 22.753181 22.755479 22.756663 31.424308 31.491998 31.508658 31.527880 41.511938 41.562123 52.979986 191.750221 217.772166</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="378">137.016823 121.095809 37.167856 29.116120 29.117269 22.043433 22.044580 22.046844 22.046905 15.956253 15.956687 15.953517 15.957581 15.953095 15.956529 15.955209 15.956900 15.953435 15.954844 15.953554 15.954761 15.954375 15.954491 15.954673 15.956064 15.954415 15.953999 15.954125 15.956037 15.955833 15.955713 15.955571 15.954634 21.398149 18.393133 20.479180 20.497384 20.497370 17.453113 17.460402 17.473833 3.669820 2.250432 2.133744 2.435299 2.118486 2.153633 1.846877 1.616078 1.671379 1.828029 2.223484 1.792887 1.811128 1.715858 1.623141 1.797642 1.680330 1.917273 2.035799 1.921937 1.773601 1.695266 1.566725 1.582479 1.584698 1.507879 1.609082 1.579194 1.678853 1.685141 1.433377 1.724104 1.386095 1.372972 1.459743 1.602506 1.557155 1.429561 1.632418 1.499250 1.526405 1.474394 1.461041 1.645536 1.588154 1.474111 1.614575 2.017321 1.747601 1.516286 1.485040 1.203779 1.472701 1.939420 1.495597 1.559945 1.697557 1.796124 1.617609 1.744142 1.502683 1.371874 1.490964 1.775409 1.420165 2.157927 1.762219 1.667837 1.888141 2.123252 2.172339 2.071938 1.232439 1.699418 1.347309 1.310584 1.634318 1.755584 1.711338 2.140030 2.305711 1.837329 2.020584 1.729716 1.880447 1.706643 1.435088 1.497442 1.385626 1.971048 2.448982 2.343423 2.103066 1.907491 2.559046 2.347204 1.608552 1.978656 1.837592 1.690511 1.722935 1.828482 1.434003 1.699163 1.990788 1.787306 1.509290 1.615201 1.474780 1.179910 1.232143 1.429139 1.317743 1.332124 1.555378 1.535748 1.387143 1.575509 1.444356 1.849789 1.990585 1.336320 1.722503 1.322615 1.616917 1.325859 1.248018 1.280245 1.400280 1.397671 1.447551 1.473315 1.540278 1.649119 1.685429 1.390828 1.765330 1.664254 1.522312 1.602314 1.423041 1.791684 1.605540 1.503010 1.586386 1.646078 1.782645 1.732049 1.909097 1.473475 1.599323 1.527596 1.610678 1.565923 1.741537 1.900643 1.876322 1.730574 1.822691 1.838383 1.704806 1.782478 1.717467 1.674724 2.148626 2.057358 1.873943 1.866225 1.708442 1.710179 1.935764 2.090153 1.906311 1.890322 1.856412 1.857392 1.920209 1.931685 2.075042 2.209520 2.037206 1.994922 2.130945 2.149855 2.180324 2.251278 1.981556 2.059218 2.141254 2.034837 2.292396 1.911290 2.081712 2.105823 2.446241 1.964118 2.326050 2.384362 2.516595 2.361857 2.223880 2.298495 1.984370 2.468878 2.255334 2.100613 2.155802 2.453668 2.236063 2.274601 2.193785 2.281072 2.880853 3.113306 2.785595 3.218383 2.315088 2.005700 2.196386 1.976249 2.167455 2.169113 2.310361 2.344714 2.634467 2.603226 2.600187 2.547373 2.483525 2.414542 2.587451 2.551789 2.562791 2.496992 2.351646 2.428615 2.508997 2.608046 2.639640 2.707466 2.615969 2.853051 2.745581 2.718855 3.070063 2.960983 2.908946 2.853426 3.011770 2.851663 2.823132 2.912090 2.886956 2.860137 2.854943 2.887645 2.983844 2.967495 2.912858 2.985614 2.980524 3.008256 3.047908 3.080541 2.975068 2.988128 3.109474 2.997741 2.951929 3.000882 2.774544 2.775574 2.916616 2.745804 2.923118 3.070907 2.812558 2.854352 3.047132 2.915775 2.661919 2.895546 2.816874 2.810750 3.952100 2.979273 3.438955 2.952957 3.755528 3.062459 3.378305 4.011681 3.752833 5.172133 5.224490 6.415310 13.834483 13.879116 13.867081 16.515375 16.581231 16.510634 29.815179 34.894592 57.409391 57.407829 57.405234 57.407037 57.402810 57.407996 57.408828 57.409928 57.405996 57.407491 57.405751 57.404797 57.401933 57.402119 57.395084 57.390205 57.392546 57.393491 57.395121 57.393915 57.396023 57.382129 57.382151 57.382844 80.076872 80.078697 80.065687 80.057993 105.843714 105.842300 135.434855 495.354340 562.006636</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.240659998435D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16121.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-25T07:04:54.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl S F O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C 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="49">-0.005605 0.418702 -0.164067 -0.102227 -0.227510 -0.266622 -0.390919 -0.054783 -0.079525 -0.135936 -0.803520 0.160879 0.597051 -0.239223 0.106288 -0.368514 -0.304227 0.160517 0.485011 -0.399635 -0.437256 0.294373 0.332915 -0.303666 -0.378774 -0.381537 -0.403722 -0.240020 -0.229459 -0.213028 -0.222541 -0.217733 -0.228445 0.311950 0.317950 0.319223 0.246083 0.283516 0.262137 0.269303 0.264573 0.257667 0.259094 0.258613 0.239401 0.239264 0.238519 0.237514 0.237952</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.11897 -0.09229 -0.07721 -0.07154 -0.06605 -0.05955 -0.05891 -0.04213 -0.03361 -0.02784 -0.02062 -0.01062 0.00810 0.03679 0.04513 0.06523 0.07302 0.07700 0.07904 0.08512 0.08779 0.09127 0.09615 0.10295 0.10644 0.11460 0.11703 0.11983 0.12362 0.12636 0.12769 0.13495 0.13822 0.14353 0.14624 0.14902 0.14984 0.15797 0.15846 0.18022 0.18156 0.19068 0.19188 0.19481 0.20065 0.20498 0.21070 0.21727 0.22131 0.22809 0.23667 0.24496 0.24748 0.25382 0.25566 0.26183 0.26268 0.26579 0.26689 0.27409 0.27498 0.28122 0.28309 0.28959 0.29242 0.29601 0.30064 0.30769 0.31376 0.31735 0.31919 0.32180 0.32256 0.33002 0.33491 0.33541 0.33922 0.34240 0.34692 0.34870 0.35413 0.35678 0.35816 0.36062 0.36401 0.36479 0.36869 0.37131 0.37693 0.38076 0.38468 0.38606 0.39066 0.39474 0.39710 0.40019 0.40275 0.40448 0.41027 0.41172 0.41442 0.41896 0.42467 0.42802 0.43177 0.43947 0.44468 0.45281 0.45646 0.46580 0.46798 0.47108 0.48152 0.48675 0.49196 0.49941 0.50178 0.51267 0.51486 0.51647 0.52602 0.53337 0.53620 0.54737 0.56401 0.57384 0.58049 0.58341 0.59022 0.59480 0.59902 0.60080 0.60363 0.60895 0.62125 0.62189 0.63152 0.63526 0.64824 0.64948 0.66006 0.67284 0.67500 0.68899 0.69786 0.70036 0.70878 0.71707 0.72089 0.73527 0.74752 0.75758 0.76830 0.78734 0.80438 0.81212 0.82104 0.82599 0.83229 0.84981 0.86902 0.87814 0.88677 0.89131 0.89320 0.89519 0.89736 0.89871 0.91211 0.92071 0.93358 0.94011 0.94420 0.95246 0.96418 0.96515 0.97426 0.98546 0.99390 1.00406 1.01732 1.02811 1.04452 1.04884 1.06141 1.07654 1.09328 1.09973 1.10429 1.13102 1.14270 1.14834 1.15553 1.17092 1.17641 1.18018 1.20298 1.21787 1.24704 1.27472 1.29852 1.31260 1.33362 1.34679 1.36216 1.44836 1.46576 1.47022 1.47483 1.48438 1.56653 1.67959 1.73464 1.92168 5.10664 5.13108 5.22933 5.88362 5.89930 5.94213 7.48398 8.86260 22.25544 22.29088 22.30218 22.41669 22.43175 22.47858 22.48149 22.49918 22.53393 22.54561 22.54906 22.57073 22.57604 22.58831 22.61924 22.64326 22.64738 22.65252 22.66003 22.66558 22.68095 22.75318 22.75548 22.75666 31.42431 31.49200 31.50866 31.52788 41.51194 41.56212 52.97999 191.75022 217.77217</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="378">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                         units="nonsi:debye">0.2712608 2.357574 -1.3848373</array>
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               </module>
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                        id="a10"
                        x3="0.35840711"
                        y3="-0.34791794"
                        z3="0.57672994"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86590505"
                        y3="-1.694175"
                        z3="-0.02328137"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.16669903"
                        y3="-0.16799417"
                        z3="0.38910754"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36381229"
                        y3="-1.86604431"
                        z3="-0.11882401"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.53607325"
                        y3="-2.61927859"
                        z3="1.00147832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.39366148"
                        y3="-1.4334317"
                        z3="0.5437356"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9146723"
                        y3="-2.44713842"
                        z3="-1.290275"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.22894127"
                        y3="-1.50733118"
                        z3="0.9491338"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.84809687"
                        y3="1.60410852"
                        z3="0.86503348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.35316643"
                        y3="-0.40385885"
                        z3="0.10535426"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.30376266"
                        y3="-2.66234524"
                        z3="-1.41202983"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.61928886"
                        y3="-1.7162262"
                        z3="0.84629192"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.41069114"
                        y3="2.85672126"
                        z3="0.26224604"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.12429274"
                        y3="-2.28911251"
                        z3="-0.33408075"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.37515031"
                        y3="0.14850012"
                        z3="-1.19875086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.37397384"
                        y3="-0.00050621"
                        z3="1.00707331"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.84770181"
                        y3="3.87461996"
                        z3="1.14852038"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.54006067"
                        y3="3.04724803"
                        z3="-1.13897736"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.33434767"
                        y3="1.09377906"
                        z3="-1.59753918"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.34950994"
                        y3="0.94366945"
                        z3="0.62640728"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.3245788"
                        y3="1.49879361"
                        z3="-0.67264153"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.38216051"
                        y3="5.07645111"
                        z3="0.64177939"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.0808604"
                        y3="4.24925487"
                        z3="-1.64389315"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.49624723"
                        y3="5.26867691"
                        z3="-0.75587814"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.57593287"
                        y3="-0.34953173"
                        z3="1.6691045"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.39723579"
                        y3="-1.88262562"
                        z3="-1.00587781"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.63496414"
                        y3="1.25966293"
                        z3="-0.80093084"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.25399019"
                        y3="-2.73817059"
                        z3="-2.11512189"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.82905541"
                        y3="-1.04292939"
                        z3="1.85602422"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.74252315"
                        y3="-3.10770549"
                        z3="-2.30907158"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.29930989"
                        y3="-1.43821268"
                        z3="1.65610308"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.38525606"
                        y3="-0.44414209"
                        z3="2.00740299"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.75962284"
                        y3="3.69939499"
                        z3="2.22555522"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.26365188"
                        y3="2.25107505"
                        z3="-1.84020943"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.3154933"
                        y3="1.49646585"
                        z3="-2.61388793"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.12342617"
                        y3="1.24331534"
                        z3="1.33982485"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.07482937"
                        y3="2.23617684"
                        z3="-0.97633602"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.71049043"
                        y3="5.86127823"
                        z3="1.33147347"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.18749005"
                        y3="4.38686648"
                        z3="-2.7252154"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.91425263"
                        y3="6.20147923"
                        z3="-1.15002556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.79880319999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H16ClFN4O2S/c25-18-9-5-4-8-17(18)21-28-29-24-30(21)23(32)19(27-22(31)15-6-2-1-3-7-15)20(33-24)14-10-12-16(26)13-11-14/h1-13,19-20,27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,26,27,25,28,16,17,20,21,13,22,23,19,24,10,11,15,18,12,14,1,3,7,9,8,6,5,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.2,29.2,31.1,32.1/rA:49ClSFO1O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s10;s4s6s10;s11;s2s6s8;s6s9;s13;s13;s5s7;s15;s16;s17;s18;s3s20s21;s1s19;s19;s22;s22;s24;s25;s28s29;s26;s27;s31s32;s10;s11;s7;s16;s17;s20;s21;s25;s26;s27;s28;s29;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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188711</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H16ClFN4O2S)]</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="-3.1641"
                        y3="-0.41147"
                        z3="-2.44882"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.1883"
                        y3="-3.09742"
                        z3="1.13492"/>
                  <atom elementType="F"
                        id="a3"
                        x3="6.5118"
                        y3="-2.49817"
                        z3="-0.44221"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.6785"
                        y3="0.93821"
                        z3="0.11354"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.09208"
                        y3="1.2518"
                        z3="2.06371"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.96766"
                        y3="-1.33859"
                        z3="0.55954"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.02764"
                        y3="0.83133"
                        z3="0.04024"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.57974"
                        y3="-3.41171"
                        z3="1.27087"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.76697"
                        y3="-2.64644"
                        z3="0.98798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.35841"
                        y3="-0.34792"
                        z3="0.57673"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86591"
                        y3="-1.69418"
                        z3="-0.02328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1667"
                        y3="-0.16799"
                        z3="0.38911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36381"
                        y3="-1.86604"
                        z3="-0.11882"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.53607"
                        y3="-2.61928"
                        z3="1.00148"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.39366"
                        y3="-1.43343"
                        z3="0.54374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.91467"
                        y3="-2.44714"
                        z3="-1.29028"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.22894"
                        y3="-1.50733"
                        z3="0.94913"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.8481"
                        y3="1.60411"
                        z3="0.86503"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.35317"
                        y3="-0.40386"
                        z3="0.10535"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.30376"
                        y3="-2.66235"
                        z3="-1.41203"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.61929"
                        y3="-1.71623"
                        z3="0.84629"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.41069"
                        y3="2.85672"
                        z3="0.26225"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.12429"
                        y3="-2.28911"
                        z3="-0.33408"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.37515"
                        y3="0.1485"
                        z3="-1.19875"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.37397"
                        y3="-0.00051"
                        z3="1.00707"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.8477"
                        y3="3.87462"
                        z3="1.14852"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.54006"
                        y3="3.04725"
                        z3="-1.13898"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.33435"
                        y3="1.09378"
                        z3="-1.59754"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.34951"
                        y3="0.94367"
                        z3="0.62641"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.32458"
                        y3="1.49879"
                        z3="-0.67264"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.38216"
                        y3="5.07645"
                        z3="0.64178"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.08086"
                        y3="4.24925"
                        z3="-1.64389"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.49625"
                        y3="5.26868"
                        z3="-0.75588"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.57593"
                        y3="-0.34953"
                        z3="1.66911"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.39724"
                        y3="-1.88263"
                        z3="-1.00588"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.63496"
                        y3="1.25966"
                        z3="-0.80093"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.25399"
                        y3="-2.73817"
                        z3="-2.11512"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.82906"
                        y3="-1.04293"
                        z3="1.85602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.74252"
                        y3="-3.10771"
                        z3="-2.30907"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.29931"
                        y3="-1.43821"
                        z3="1.6561"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.38526"
                        y3="-0.44414"
                        z3="2.0074"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.75962"
                        y3="3.69939"
                        z3="2.22555"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.26365"
                        y3="2.25108"
                        z3="-1.84021"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.31549"
                        y3="1.49647"
                        z3="-2.61389"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.12343"
                        y3="1.24332"
                        z3="1.33983"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.07483"
                        y3="2.23618"
                        z3="-0.97634"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.71049"
                        y3="5.86128"
                        z3="1.33147"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.18749"
                        y3="4.38687"
                        z3="-2.72522"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.91425"
                        y3="6.20148"
                        z3="-1.15003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
               </bondArray>
               <formula concise="C 24 H 16 Cl 1 F 1 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.79880319999967</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/C24H16ClFN4O2S/c25-18-9-5-4-8-17(18)21-28-29-24-30(21)23(32)19(27-22(31)15-6-2-1-3-7-15)20(33-24)14-10-12-16(26)13-11-14/h1-13,19-20,27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,26,27,25,28,16,17,20,21,13,22,23,19,24,10,11,15,18,12,14,1,3,7,9,8,6,5,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.2,29.2,31.1,32.1/rA:49ClSFO1O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s10;s4s6s10;s11;s2s6s8;s6s9;s13;s13;s5s7;s15;s16;s17;s18;s3s20s21;s1s19;s19;s22;s22;s24;s25;s28s29;s26;s27;s31s32;s10;s11;s7;s16;s17;s20;s21;s25;s26;s27;s28;s29;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-3223.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=000188711-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">000188711</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">35 32 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="49">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="49">3 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000237 0.000062 0.135689 0.024539</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">-2.567880e-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">3527.9584704035</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">378</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">378</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.164099"
                                 y3="-0.411465"
                                 z3="-2.448815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.188295"
                                 y3="-3.097423"
                                 z3="1.134919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.5118"
                                 y3="-2.498167"
                                 z3="-0.442206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.678501"
                                 y3="0.938211"
                                 z3="0.113544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.092077"
                                 y3="1.251796"
                                 z3="2.063705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.967661"
                                 y3="-1.338593"
                                 z3="0.559537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.027637"
                                 y3="0.831334"
                                 z3="0.040236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.579737"
                                 y3="-3.411714"
                                 z3="1.270873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.766965"
                                 y3="-2.646441"
                                 z3="0.987978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.358407"
                                 y3="-0.347918"
                                 z3="0.57673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.865905"
                                 y3="-1.694175"
                                 z3="-0.023281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.166699"
                                 y3="-0.167994"
                                 z3="0.389108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.363812"
                                 y3="-1.866044"
                                 z3="-0.118824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.536073"
                                 y3="-2.619279"
                                 z3="1.001478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.393661"
                                 y3="-1.433432"
                                 z3="0.543736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.914672"
                                 y3="-2.447138"
                                 z3="-1.290275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.228941"
                                 y3="-1.507331"
                                 z3="0.949134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.848097"
                                 y3="1.604109"
                                 z3="0.865033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.353166"
                                 y3="-0.403859"
                                 z3="0.105354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.303763"
                                 y3="-2.662345"
                                 z3="-1.41203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.619289"
                                 y3="-1.716226"
                                 z3="0.846292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.410691"
                                 y3="2.856721"
                                 z3="0.262246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.124293"
                                 y3="-2.289113"
                                 z3="-0.334081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.37515"
                                 y3="0.1485"
                                 z3="-1.198751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.373974"
                                 y3="-0.000506"
                                 z3="1.007073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.847702"
                                 y3="3.87462"
                                 z3="1.14852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.540061"
                                 y3="3.047248"
                                 z3="-1.138977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.334348"
                                 y3="1.093779"
                                 z3="-1.597539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.34951"
                                 y3="0.943669"
                                 z3="0.626407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.324579"
                                 y3="1.498794"
                                 z3="-0.672642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.382161"
                                 y3="5.076451"
                                 z3="0.641779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.08086"
                                 y3="4.249255"
                                 z3="-1.643893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.496247"
                                 y3="5.268677"
                                 z3="-0.755878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.575933"
                                 y3="-0.349532"
                                 z3="1.669105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.397236"
                                 y3="-1.882626"
                                 z3="-1.005878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.634964"
                                 y3="1.259663"
                                 z3="-0.800931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.25399"
                                 y3="-2.738171"
                                 z3="-2.115122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.829055"
                                 y3="-1.042929"
                                 z3="1.856024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.742523"
                                 y3="-3.107705"
                                 z3="-2.309072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.29931"
                                 y3="-1.438213"
                                 z3="1.656103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.385256"
                                 y3="-0.444142"
                                 z3="2.007403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.759623"
                                 y3="3.699395"
                                 z3="2.225555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.263652"
                                 y3="2.251075"
                                 z3="-1.840209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.315493"
                                 y3="1.496466"
                                 z3="-2.613888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.123426"
                                 y3="1.243315"
                                 z3="1.339825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.074829"
                                 y3="2.236177"
                                 z3="-0.976336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.71049"
                                 y3="5.861278"
                                 z3="1.331473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.18749"
                                 y3="4.386866"
                                 z3="-2.725215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.914253"
                                 y3="6.201479"
                                 z3="-1.150026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 Cl 1 F 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.79880319999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16ClFN4O2S/c25-18-9-5-4-8-17(18)21-28-29-24-30(21)23(32)19(27-22(31)15-6-2-1-3-7-15)20(33-24)14-10-12-16(26)13-11-14/h1-13,19-20,27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,26,27,25,28,16,17,20,21,13,22,23,19,24,10,11,15,18,12,14,1,3,7,9,8,6,5,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.2,29.2,31.1,32.1/rA:49ClSFO1O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s10;s4s6s10;s11;s2s6s8;s6s9;s13;s13;s5s7;s15;s16;s17;s18;s3s20s21;s1s19;s19;s22;s22;s24;s25;s28s29;s26;s27;s31s32;s10;s11;s7;s16;s17;s20;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.225016 8.687807 9.631319 11.065938 11.811825 5.012700 9.668537 7.655812 0.000000 5.724365 8.505601 14.251095 5.589639 9.243894 5.818678 8.264290 6.505318 5.149741 7.687143 8.620691 6.195018 10.089770 6.800928 4.659386 11.013641 10.718684 8.991319 3.451296 12.385780 12.119976 9.729524 12.856385 3.898206 2.172187 10.314250 10.138127 3.442567 1.094394 2.180241 11.204801 11.048335 11.548721 7.869289 8.475505 8.048336 10.757547 10.224737 13.154717 12.712789 2.512848 10.222109 9.962200 4.354831 0.000000 4.946919 9.255142 14.397771 5.656228 9.707884 6.420362 8.285949 7.560058 6.216144 8.021381 8.911298 6.523073 10.327221 7.626599 5.415501 11.037306 11.130542 9.132840 3.943006 12.395874 12.477815 9.586149 13.027253 3.419961 3.439414 10.278917 9.650409 2.172611 2.182991 1.094915 10.956007 10.374784 10.999650 8.498141 8.532126 7.773368 10.633336 10.810260 13.037755 13.173845 4.352179 10.445552 9.378365 2.514759 2.520464 0.000000 10.044792 9.628230 8.992975 7.400079 4.939914 9.201925 5.845112 11.205312 11.331884 7.096493 8.186079 7.811987 7.976742 9.977734 10.212849 8.748524 7.394219 4.670071 10.284836 8.973903 7.647214 3.443848 8.438115 10.218387 10.816341 2.173634 3.923237 10.635659 11.219786 11.124314 1.095185 3.442071 2.180392 6.965171 8.741219 5.931346 9.378216 6.979983 9.734542 7.477453 11.088183 2.525325 5.018613 10.774313 11.777070 11.609929 0.000000 7.965115 8.939261 7.979151 6.605274 5.827722 8.375324 4.995447 10.490352 10.565020 6.428431 7.047642 7.028849 6.824266 9.235061 9.374084 6.988354 6.945799 4.735778 9.371481 7.256852 7.214807 3.445241 7.351015 8.802691 10.318802 3.922203 2.174831 9.205314 10.679108 10.150541 3.442393 1.095246 2.179727 6.968769 7.074473 4.471874 7.211781 7.113290 7.665500 7.588628 10.919171 5.016554 2.489642 8.981510 11.520480 10.630110 4.347889 0.000000 9.773482 10.274888 9.106706 7.783155 6.176387 9.714536 6.211903 11.850997 11.910410 7.649858 8.538345 8.291875 8.279624 10.589655 10.703565 8.707319 8.018845 5.428193 10.656298 8.876246 8.195878 3.929710 8.615110 10.264265 11.374922 3.440221 3.440596 10.574757 11.668124 11.277270 2.181599 2.179364 1.095537 7.874492 8.817196 5.941140 9.143589 7.918045 9.417554 8.255764 11.858099 4.357539 4.336649 10.462708 12.353668 11.683908 2.512985 2.510423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H16ClFN4O2S</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="3.217666"
                                 y3="0.19708"
                                 z3="2.379537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.041464"
                                 y3="-3.089655"
                                 z3="-0.846169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-6.280408"
                                 y3="-2.868417"
                                 z3="0.832561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.576313"
                                 y3="1.166364"
                                 z3="-0.258788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.242067"
                                 y3="0.977162"
                                 z3="-2.130391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.050023"
                                 y3="-1.110877"
                                 z3="-0.495715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.109135"
                                 y3="0.842848"
                                 z3="-0.104886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.823273"
                                 y3="-3.184783"
                                 z3="-1.024359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.946014"
                                 y3="-2.300008"
                                 z3="-0.846013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.351837"
                                 y3="-0.32288"
                                 z3="-0.545237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.731952"
                                 y3="-1.642703"
                                 z3="0.192025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.155581"
                                 y3="0.000165"
                                 z3="-0.415409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.207817"
                                 y3="-1.928293"
                                 z3="0.342534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.721027"
                                 y3="-2.459475"
                                 z3="-0.803578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.478972"
                                 y3="-1.085105"
                                 z3="-0.508403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.685863"
                                 y3="-2.437837"
                                 z3="1.577545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.119586"
                                 y3="-1.746882"
                                 z3="-0.731442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.007223"
                                 y3="1.462042"
                                 z3="-0.977046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.355187"
                                 y3="0.057876"
                                 z3="-0.194251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.049161"
                                 y3="-2.754866"
                                 z3="1.755373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.485017"
                                 y3="-2.059572"
                                 z3="-0.572998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.663327"
                                 y3="2.715754"
                                 z3="-0.480424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.917917"
                                 y3="-2.556313"
                                 z3="0.668918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.353769"
                                 y3="0.732893"
                                 z3="1.05099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.321423"
                                 y3="0.456028"
                                 z3="-1.156385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.201396"
                                 y3="3.603998"
                                 z3="-1.446903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.782971"
                                 y3="3.028639"
                                 z3="0.899522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.236133"
                                 y3="1.788432"
                                 z3="1.333687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.219827"
                                 y3="1.510087"
                                 z3="-0.892047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.171345"
                                 y3="2.183468"
                                 z3="0.34913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.826896"
                                 y3="4.800447"
                                 z3="-1.04182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.414835"
                                 y3="4.22456"
                                 z3="1.302939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.931523"
                                 y3="5.115943"
                                 z3="0.334017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.58824"
                                 y3="-0.44749"
                                 z3="-1.626527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.231178"
                                 y3="-1.696329"
                                 z3="1.175392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.739123"
                                 y3="1.381117"
                                 z3="0.681612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.987941"
                                 y3="-2.592439"
                                 z3="2.408553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.777206"
                                 y3="-1.340193"
                                 z3="-1.688212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.432067"
                                 y3="-3.146839"
                                 z3="2.701566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.200824"
                                 y3="-1.918044"
                                 z3="-1.38731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.352246"
                                 y3="-0.079197"
                                 z3="-2.110421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.118301"
                                 y3="3.334014"
                                 z3="-2.504575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.427124"
                                 y3="2.329221"
                                 z3="1.665163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.201541"
                                 y3="2.28395"
                                 z3="2.307721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.952352"
                                 y3="1.802977"
                                 z3="-1.650546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.861517"
                                 y3="3.006319"
                                 z3="0.562248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.233291"
                                 y3="5.485411"
                                 z3="-1.79355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.513131"
                                 y3="4.456108"
                                 z3="2.368907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.420162"
                                 y3="6.044383"
                                 z3="0.649343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 Cl 1 F 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.79880319999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16ClFN4O2S/c25-18-9-5-4-8-17(18)21-28-29-24-30(21)23(32)19(27-22(31)15-6-2-1-3-7-15)20(33-24)14-10-12-16(26)13-11-14/h1-13,19-20,27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,26,27,25,28,16,17,20,21,13,22,23,19,24,10,11,15,18,12,14,1,3,7,9,8,6,5,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.2,29.2,31.1,32.1/rA:49ClSFO1O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s10;s4s6s10;s11;s2s6s8;s6s9;s13;s13;s5s7;s15;s16;s17;s18;s3s20s21;s1s19;s19;s22;s22;s24;s25;s28s29;s26;s27;s31s32;s10;s11;s7;s16;s17;s20;s21;s25;s26;s27;s28;s29;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">0.1514152 0.0760793 0.0580422</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= 28441 NPrTT= 145730 LenC2= 22170 LenP2D= 65659.</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= 378 RedAO= T EigKep= 6.79D-04 NBF= 378</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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= 348 348 351 351 353 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.09173406238</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2248.02517424456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.066559817818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2248.97386179666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.948687552093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.41686120869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442999412039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.56426258903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147401380338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.61615085354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051888264507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.62788179874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011730945203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63065038224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002768583496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63096618612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000315803879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63101943273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053246616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63106323708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043804344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63106139600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001841081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63106348090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002084900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63108090484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017423939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63108291835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002013509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63108295916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63108296224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63108296239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.63108296233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-2249.63108296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.240659695377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.233903438008e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.320785131335e+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=      452452 IEndB=      452452 NGot=   402653184 MDV=   402360635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402360635 LenY=   402217310</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652312 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= 650000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 3.14D-14 1.00D-09 XBig12= 7.32D+02 9.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 3.14D-14 1.00D-09 XBig12= 2.78D+02 4.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 3.14D-14 1.00D-09 XBig12= 1.05D+00 9.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 3.14D-14 1.00D-09 XBig12= 1.39D-03 2.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 4 Test12= 3.14D-14 1.00D-09 XBig12= 4.17D-07 3.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 3.14D-14 1.00D-09 XBig12= 3.70D-11 4.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.14D-14 1.00D-09 XBig12= 8.90D-15 1.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.44D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 754 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 326.81 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">405.090 16.464 317.297 -21.990 11.528 258.053</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">665.396 23.453 602.646 -37.878 47.516 590.831</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">PT16867.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-25T08:15:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-100.71911 -88.13322 -24.28474 -18.80129 -18.75772 -14.10856 -14.05391 -14.04250 -14.03918 -10.06471 -10.02523 -10.01434 -10.00643 -10.00111 -9.99456 -9.98638 -9.98595 -9.95567 -9.94736 -9.94023 -9.93881 -9.93501 -9.93421 -9.93387 -9.93312 -9.93258 -9.93244 -9.93192 -9.92949 -9.92881 -9.92764 -9.92618 -9.92544 -9.19816 -7.73399 -7.02382 -7.01022 -7.00994 -5.75734 -5.75253 -5.74284 -1.11354 -1.02531 -0.99440 -0.97102 -0.88069 -0.87392 -0.83198 -0.81673 -0.80038 -0.79809 -0.77609 -0.76598 -0.72545 -0.71396 -0.70818 -0.70102 -0.69687 -0.69369 -0.68415 -0.63930 -0.62535 -0.60567 -0.59021 -0.58649 -0.56811 -0.56758 -0.56425 -0.55715 -0.55014 -0.52568 -0.51227 -0.49789 -0.48781 -0.48551 -0.47588 -0.46683 -0.45504 -0.45038 -0.44252 -0.44092 -0.42901 -0.42727 -0.42260 -0.41478 -0.41246 -0.40762 -0.40703 -0.40244 -0.40150 -0.39976 -0.39731 -0.39493 -0.38324 -0.37572 -0.36843 -0.36091 -0.35448 -0.35215 -0.34520 -0.33910 -0.33585 -0.33512 -0.33214 -0.32427 -0.32082 -0.31588 -0.30391 -0.29538 -0.29392 -0.28633 -0.28204 -0.26087 -0.25604 -0.25277 -0.24992 -0.24760 -0.24617 -0.23828 -0.23715 -0.23083 -0.22996 -0.21992</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.11897 -0.09229 -0.07721 -0.07154 -0.06605 -0.05955 -0.05892 -0.04214 -0.03361 -0.02784 -0.02062 -0.01063 0.00810 0.03678 0.04514 0.06523 0.07303 0.07701 0.07904 0.08511 0.08779 0.09127 0.09614 0.10296 0.10644 0.11460 0.11703 0.11983 0.12361 0.12636 0.12768 0.13495 0.13823 0.14354 0.14624 0.14902 0.14984 0.15799 0.15848 0.18017 0.18155 0.19068 0.19187 0.19480 0.20065 0.20500 0.21070 0.21729 0.22131 0.22810 0.23664 0.24497 0.24748 0.25381 0.25566 0.26183 0.26271 0.26579 0.26687 0.27410 0.27499 0.28121 0.28310 0.28958 0.29241 0.29600 0.30063 0.30767 0.31377 0.31735 0.31920 0.32180 0.32256 0.32999 0.33490 0.33538 0.33920 0.34240 0.34691 0.34870 0.35412 0.35678 0.35815 0.36062 0.36400 0.36478 0.36868 0.37128 0.37692 0.38074 0.38466 0.38605 0.39065 0.39473 0.39709 0.40014 0.40274 0.40446 0.41027 0.41170 0.41439 0.41896 0.42467 0.42803 0.43177 0.43946 0.44468 0.45280 0.45646 0.46574 0.46797 0.47108 0.48150 0.48671 0.49196 0.49938 0.50178 0.51268 0.51486 0.51646 0.52604 0.53336 0.53619 0.54736 0.56401 0.57384 0.58047 0.58342 0.59023 0.59480 0.59902 0.60078 0.60363 0.60894 0.62124 0.62191 0.63153 0.63530 0.64825 0.64954 0.66005 0.67284 0.67502 0.68900 0.69786 0.70035 0.70878 0.71709 0.72087 0.73527 0.74751 0.75760 0.76830 0.78734 0.80439 0.81214 0.82105 0.82599 0.83229 0.84980 0.86901 0.87817 0.88677 0.89132 0.89318 0.89519 0.89737 0.89871 0.91211 0.92072 0.93356 0.94010 0.94417 0.95246 0.96419 0.96515 0.97425 0.98546 0.99389 1.00407 1.01730 1.02813 1.04451 1.04884 1.06143 1.07652 1.09327 1.09973 1.10431 1.13100 1.14270 1.14834 1.15553 1.17095 1.17642 1.18019 1.20300 1.21787 1.24703 1.27473 1.29849 1.31260 1.33365 1.34679 1.36221 1.44835 1.46576 1.47021 1.47483 1.48437 1.56652 1.67958 1.73460 1.92168 5.10665 5.13109 5.22933 5.88359 5.89931 5.94215 7.48398 8.86262 22.25544 22.29088 22.30218 22.41669 22.43175 22.47857 22.48149 22.49918 22.53392 22.54561 22.54906 22.57073 22.57604 22.58831 22.61924 22.64326 22.64738 22.65252 22.66003 22.66558 22.68095 22.75317 22.75548 22.75666 31.42430 31.49199 31.50865 31.52788 41.51193 41.56212 52.97998 191.75022 217.77216</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="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl S F O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C 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="49">-0.065457 0.346253 -0.198840 -0.153619 -0.289112 -0.222117 -0.407631 -0.075661 -0.102555 -0.116305 -0.740987 0.145766 0.606796 -0.190851 0.131252 -0.403556 -0.327536 0.209004 0.480647 -0.368295 -0.392034 0.271588 0.321912 -0.262129 -0.359596 -0.341867 -0.363559 -0.236809 -0.228287 -0.214416 -0.223362 -0.232375 -0.222819 0.319089 0.317152 0.325115 0.241676 0.289404 0.260959 0.266455 0.262434 0.273277 0.229069 0.258610 0.238838 0.239124 0.236048 0.233294 0.236013</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 S F O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.065457 0.346253 -0.198840 -0.153619 -0.289112 -0.222117 -0.082516 -0.075661 -0.102555 0.202784 -0.423835 0.145766 0.606796 -0.190851 0.131252 -0.161880 -0.038132 0.209004 0.480647 -0.107336 -0.125578 0.271588 0.321912 -0.262129 -0.097162 -0.068591 -0.134490 0.021801 0.010551 0.024707 0.012685 0.000920 0.013194</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">-4.45730222e-01 2.44899860e+00 1.16306914e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.05089564e+02 1.64640263e+01 3.17296869e+02 -2.19901366e+01 1.15275522e+01 2.58052686e+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">-5.9391 -3.9920 0.0003 0.0012 0.0018 5.3427 15.0740 17.6885 19.1103</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">14.8840 17.6820 18.9326 30.6789 33.7138 47.2489 52.0274 58.9782 75.0875 87.5733 95.3782 123.5384 133.4930 139.9249 149.7947 167.6751 175.7131 200.7432 221.3185 240.3475 255.6366 274.9877 294.0026 332.0422 339.3035 352.5585 365.3094 376.2512 392.3081 401.4238 404.1312 414.8833 435.0013 445.1036 448.6106 465.0353 471.1384 509.1772 509.4239 524.5435 539.2836 553.6585 611.4229 613.9469 615.1138 635.7935 638.6141 649.4188 665.5971 678.9205 691.0240 703.9212 709.2528 719.4366 731.4029 742.1112 753.8357 765.8646 785.7927 794.0349 819.3823 838.8559 845.1933 856.7023 872.8855 878.4728 916.5609 930.5490 938.5390 946.9727 955.0852 963.7127 986.0970 987.2888 990.7867 991.2538 1006.3780 1007.2118 1009.6675 1023.6569 1027.0085 1037.7559 1077.2403 1086.4314 1097.8727 1111.8594 1124.0957 1159.6019 1164.5743 1174.6644 1175.6268 1181.7319 1191.8202 1201.4461 1211.2988 1218.4421 1238.8816 1245.9874 1259.6690 1269.2919 1287.7251 1299.9553 1302.7390 1319.2056 1338.5348 1364.4795 1372.7756 1386.3869 1392.5345 1417.7180 1421.4156 1425.2398 1433.4692 1466.1810 1488.1442 1498.2121 1507.2101 1569.6084 1572.2657 1599.8712 1603.5917 1610.8059 1611.7699 1612.0239 1636.5245 2939.0758 3033.4765 3126.4128 3134.2836 3136.1060 3142.9823 3148.9741 3153.3599 3156.2148 3160.8798 3169.8213 3172.3686 3178.5775 3179.9969 3181.1448 3540.9400</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">8.4860 9.1908 6.9799 4.3460 6.2697 5.9242 7.9933 8.3647 6.5238 7.7569 6.6374 13.4916 6.4946 7.0606 7.1769 5.8169 8.2712 7.7346 11.0831 6.7936 8.8652 6.7570 11.8957 4.7499 10.7116 6.2542 7.5020 6.4996 7.0403 3.8802 4.3974 2.9976 5.2765 4.2596 5.4392 4.8418 9.9234 4.7379 5.3564 3.3106 3.1254 1.9076 6.0154 6.7650 6.9524 9.1368 7.4407 7.0708 6.1310 4.8670 4.6185 1.5820 7.2815 7.5594 3.7825 4.1735 5.1584 1.3612 6.3684 2.3897 1.2647 5.5652 1.6787 1.2500 1.4228 6.0778 11.2263 8.1381 1.4480 1.3710 1.4060 1.3663 1.4889 5.5825 2.7248 1.7414 2.8517 1.3467 7.3555 2.7054 3.1920 4.4179 2.4908 1.8378 2.7154 1.4057 1.7022 1.5056 1.6987 1.0598 1.0579 1.9616 1.1807 1.5670 6.3457 3.0217 1.7478 1.8677 2.4492 2.9588 2.4053 2.0388 1.3260 1.3287 1.5624 8.8441 11.7345 9.2219 5.0444 2.4995 2.6125 2.5257 2.2124 1.8789 2.3348 2.6002 5.5012 6.1267 5.6309 7.2048 6.4975 7.4449 6.0333 6.2347 11.6609 1.0799 1.0864 1.0866 1.0906 1.0878 1.0861 1.0922 1.0907 1.0909 1.0961 1.0955 1.1009 1.0953 1.1004 1.0964 1.0770</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0011 0.0017 0.0015 0.0024 0.0042 0.0078 0.0127 0.0171 0.0217 0.0350 0.0356 0.1213 0.0682 0.0814 0.0949 0.0964 0.1505 0.1836 0.3199 0.2312 0.3413 0.3010 0.6058 0.3085 0.7266 0.4580 0.5899 0.5421 0.6384 0.3684 0.4231 0.3040 0.5883 0.4972 0.6449 0.6169 1.2978 0.7237 0.8190 0.5367 0.5355 0.3445 1.3250 1.5024 1.5499 2.1761 1.7879 1.7570 1.6003 1.3217 1.2994 0.4619 2.1581 2.3053 1.1922 1.3542 1.7271 0.4704 2.3168 0.8877 0.5003 2.3073 0.7065 0.5405 0.6387 2.7634 5.5566 4.1520 0.7515 0.7244 0.7556 0.7476 0.8530 3.2060 1.5760 1.0081 1.7017 0.8050 4.4180 1.6703 1.9836 2.8032 1.7030 1.2781 1.9283 1.0239 1.2673 1.1928 1.3574 0.8616 0.8614 1.6140 0.9881 1.3327 5.4857 2.6431 1.5805 1.7084 2.2897 2.8086 2.3500 2.0299 1.3259 1.3624 1.6493 9.7015 13.0291 10.4434 5.7633 2.9600 3.1099 3.0228 2.6785 2.3798 3.0464 3.4388 7.3630 8.8933 8.2013 10.8653 9.8443 11.3814 9.2344 9.5458 18.4004 5.4960 5.8903 6.2575 6.3121 6.3037 6.3216 6.3808 6.3902 6.4028 6.4522 6.4853 6.5280 6.5202 6.5564 6.5370 7.9564</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.3045 0.1967 0.2130 0.6850 0.4154 1.2681 0.4602 3.9990 1.1917 0.5801 7.7125 3.1982 0.7979 1.4874 1.0476 2.7258 0.5786 2.3131 1.8338 3.3787 0.9955 19.3841 0.7551 6.4984 0.7712 10.1025 3.5434 7.1184 5.5426 6.4156 1.8292 0.3569 12.7359 11.6573 6.3551 12.7227 4.2354 12.8752 45.3190 44.8187 17.0952 41.2534 6.5559 5.5686 6.3405 2.6980 2.9643 6.5788 3.7723 9.8803 3.6195 98.3204 9.9562 4.7402 13.0436 9.3186 8.5892 68.3917 14.2829 19.9255 2.4866 21.8604 73.8416 1.4511 0.5382 0.5610 13.3797 4.2324 1.2974 0.1522 2.0313 1.1374 2.1487 16.8841 0.8799 1.1944 9.6509 0.9109 24.5764 21.2191 8.4687 7.1889 8.2086 11.4798 1.4238 8.6058 4.5490 76.8572 19.8481 1.2141 0.8004 21.1129 25.9304 8.7416 12.7379 112.5862 18.0549 36.0468 112.3095 27.6527 56.2318 345.6587 71.7440 6.1856 23.6765 21.1543 221.8649 1.6846 1.4224 3.4182 14.6643 65.5557 4.3694 188.0644 103.5089 96.7448 5.5349 9.0803 85.5277 9.5362 53.6007 0.3613 17.1932 58.3095 164.4962 71.2433 3.4798 5.9581 6.5821 2.9665 1.4803 18.6849 1.8301 9.6589 14.2724 6.1918 19.7867 1.0901 13.9089 3.3370 23.3716</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">17 16 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.79880319999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H16ClFN4O2S/c25-18-9-5-4-8-17(18)21-28-29-24-30(21)23(32)19(27-22(31)15-6-2-1-3-7-15)20(33-24)14-10-12-16(26)13-11-14/h1-13,19-20,27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,26,27,25,28,16,17,20,21,13,22,23,19,24,10,11,15,18,12,14,1,3,7,9,8,6,5,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.2,29.2,31.1,32.1/rA:49ClSFO1O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s10;s4s6s10;s11;s2s6s8;s6s9;s13;s13;s5s7;s15;s16;s17;s18;s3s20s21;s1s19;s19;s22;s22;s24;s25;s28s29;s26;s27;s31s32;s10;s11;s7;s16;s17;s20;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
