<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207552</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Nov-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)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="5.64619"
                        y3="-2.75327"
                        z3="1.48189"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.04221"
                        y3="1.04605"
                        z3="-1.91297"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.80453"
                        y3="-1.10931"
                        z3="-0.65012"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.34126"
                        y3="-0.35927"
                        z3="0.26872"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.12481"
                        y3="-1.0581"
                        z3="-0.12752"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.22456"
                        y3="0.45236"
                        z3="-0.6335"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.78614"
                        y3="-1.78827"
                        z3="0.28129"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.67688"
                        y3="0.37361"
                        z3="-0.12511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.24331"
                        y3="-1.85957"
                        z3="0.7835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.06399"
                        y3="-0.11105"
                        z3="0.12133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.56182"
                        y3="-1.17409"
                        z3="0.27395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.4134"
                        y3="1.32918"
                        z3="0.2723"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.98038"
                        y3="-1.10077"
                        z3="0.00257"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.42068"
                        y3="-0.93414"
                        z3="-0.98186"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.27457"
                        y3="1.97496"
                        z3="-0.62242"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.43069"
                        y3="-0.9492"
                        z3="-0.07302"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.13391"
                        y3="2.07339"
                        z3="1.33357"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.04251"
                        y3="-0.02574"
                        z3="-0.93781"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.56156"
                        y3="3.33562"
                        z3="-0.50945"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.25784"
                        y3="-1.80295"
                        z3="0.68594"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.15433"
                        y3="3.43376"
                        z3="1.46031"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.98885"
                        y3="4.06971"
                        z3="0.53345"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.43025"
                        y3="0.06153"
                        z3="-1.06624"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.63919"
                        y3="-1.70411"
                        z3="0.54583"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.24818"
                        y3="-0.79224"
                        z3="-0.32228"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.16955"
                        y3="0.08811"
                        z3="-1.68486"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.89158"
                        y3="1.51265"
                        z3="-0.63597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.13638"
                        y3="-2.36523"
                        z3="0.97581"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.71082"
                        y3="-2.25812"
                        z3="-0.72555"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.75257"
                        y3="0.8498"
                        z3="0.87706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.33396"
                        y3="0.94868"
                        z3="-0.81287"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.58075"
                        y3="-2.91827"
                        z3="0.75522"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.29229"
                        y3="-1.52147"
                        z3="1.84175"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.86678"
                        y3="-0.47223"
                        z3="1.07949"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.76522"
                        y3="-2.19304"
                        z3="0.66686"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.66634"
                        y3="-2.14599"
                        z3="-0.07041"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.13928"
                        y3="-1.60712"
                        z3="-1.81016"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.3807"
                        y3="0.11493"
                        z3="-1.32813"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.78815"
                        y3="1.57915"
                        z3="2.05455"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.23145"
                        y3="3.8216"
                        z3="-1.22037"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.81776"
                        y3="-2.52328"
                        z3="1.37421"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.27196"
                        y3="4.00268"
                        z3="2.28593"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.20187"
                        y3="5.13326"
                        z3="0.63127"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.87994"
                        y3="0.79098"
                        z3="-1.74333"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.00228"
                        y3="-2.04922"
                        z3="-0.4761"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.33199"
                        y3="-0.74643"
                        z3="-0.41153"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
               </bondArray>
               <formula concise="C 20 H 21 Cl 1 N 2 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.7447999999997</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/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,25,23,8,9,6,7,11,14,20,13,16,24,12,10,18,15,1,5,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46ClSONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s10;s3s11;s2s12;s13;s12;s2s16;s15;s16;s17;s19s21;s18;s1s20;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s17;s19;s20;s21;s22;s23;s3;s25;/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-4203.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=000207552.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000207552</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">24 15 18 14 45 6 7 10 8 9 11 8 26 27 9 28 29 30 31 32 33 12 13 14 34 35 15 17 16 36 37 38 19 18 20 21 39 23 22 40 24 41 22 42 43 25 44 25 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7294 1.7657 1.7608 1.4338 0.9761 1.501 1.4967 1.4346 1.5001 1.4998 1.4965 1.5407 1.114 1.1113 1.5429 1.1124 1.1136 1.1121 1.1115 1.1115 1.112 1.4897 1.354 1.5402 1.1111 1.1109 1.3997 1.407 1.4602 1.0938 1.1037 1.1055 1.3952 1.4053 1.4103 1.3963 1.0918 1.3964 1.398 1.091 1.392 1.0892 1.4 1.0895 1.0891 1.3969 1.0921 1.3986 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">15 14 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 12 5 5 5 14 14 34 10 10 15 10 10 16 3 3 3 11 11 37 2 2 12 13 13 18 12 12 21 2 2 16 15 15 22 16 16 24 17 17 22 19 19 21 18 18 25 1 1 20 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">18 45 7 10 10 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 12 13 13 14 34 35 34 35 35 15 17 17 16 36 36 11 37 38 37 38 38 12 19 19 18 20 20 21 39 39 16 23 23 22 40 40 24 41 41 22 42 42 21 43 43 25 44 44 20 25 25 24 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">99.3479 110.7578 110.2673 114.9055 117.2083 109.4838 111.1157 111.1003 109.1918 111.1867 109.9317 109.9521 109.3855 107.1611 109.1216 109.0761 112.0319 108.9326 109.795 107.8272 109.251 112.9401 108.4372 109.8529 109.0636 107.2065 109.431 108.367 112.9355 108.8103 109.7124 107.4837 112.7451 123.0571 123.8362 107.7367 114.1473 109.9862 109.8567 109.2195 105.8271 121.7075 119.7734 118.5184 126.9331 120.6647 112.3893 109.3005 110.195 102.9041 112.0077 112.5241 109.5323 119.4703 118.8701 121.6516 122.1734 119.4612 118.268 120.2299 119.4543 120.3154 119.5687 118.3987 122.027 119.2246 120.5273 120.2461 119.0039 120.2286 120.7667 120.3655 119.7853 119.8492 119.9694 119.9771 120.0492 119.6508 120.5279 119.8213 118.7035 118.5514 122.745 118.3008 120.9063 120.7922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">18 18 15 15 45 45 45 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 13 13 4 4 12 12 5 5 5 34 34 34 35 35 35 10 10 17 17 10 10 15 15 10 10 36 36 2 2 12 12 13 13 20 20 13 13 18 18 12 12 39 39 2 2 16 16 15 15 40 40 16 16 41 41 17 17 42 42 18 18 44 44 1 1 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">15 15 18 18 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">12 19 16 23 11 37 38 8 26 27 8 26 27 9 28 29 9 28 29 12 13 12 13 6 30 31 6 30 31 7 32 33 7 32 33 14 34 35 14 34 35 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 15 17 15 17 16 36 16 36 3 37 38 3 37 38 3 37 38 2 19 2 19 21 39 21 39 18 20 18 20 22 40 22 40 2 23 2 23 24 41 24 41 22 42 22 42 25 44 25 44 21 43 21 43 1 25 1 25 19 43 19 43 24 46 24 46 23 46 23 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-64.8381 114.15 64.2012 -116.6373 -70.1586 53.3368 170.0639 59.8016 -61.6934 179.8062 -165.0588 73.4462 -45.0543 -59.5928 -178.4908 62.2083 166.4109 47.5129 -71.7881 54.4233 -132.2463 -173.6533 -0.3228 60.6498 -61.9267 179.4075 -176.2582 61.1653 -57.5004 -60.5926 -179.1074 61.9308 176.3062 57.7915 -61.1704 84.1462 -38.1441 -156.9009 -153.6955 84.0142 -34.7426 -59.8543 64.5507 -178.2215 62.386 -173.2091 -55.9812 179.8055 -55.7895 61.4383 59.6962 177.935 -64.7302 178.6835 -63.0776 54.2571 -63.4481 54.7907 172.1255 -133.9942 45.7083 52.7358 -127.5617 -176.1626 5.2413 -3.5716 177.8323 176.8969 54.4805 -69.438 -58.2022 179.3814 55.4629 57.4553 -64.9611 171.1205 -3.4856 177.5553 176.8083 -2.1507 -178.0201 1.7701 1.6918 -178.5181 -48.1223 135.5304 130.5717 -45.7755 -178.1231 1.3617 0.8419 -179.6732 3.0253 -176.1046 179.4143 0.2844 176.1689 -4.1728 -0.3208 179.3375 0.0408 -179.8901 -179.7475 0.3216 -178.8961 1.0778 0.2436 -179.7825 0.9448 -179.7978 -178.5416 0.7158 179.9152 -0.167 0.2588 -179.8234 -1.3817 179.3614 178.5491 -0.7078 -0.7149 179.5821 179.311 -0.392 -179.391 0.3124 0.6911 -179.6055</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">273</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20100 NPrTT= 100267 LenC2= 16430 LenP2D= 50258.</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= 308 RedAO= T EigKep= 4.42D-04 NBF= 308</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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 8 out of a maximum of 273</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="132">0.00241 0.00401 0.00482 0.00665 0.00749 0.00827 0.01028 0.01367 0.01538 0.01678 0.01778 0.01861 0.01908 0.01924 0.01980 0.02035 0.02062 0.02091 0.02098 0.02100 0.02114 0.02118 0.02121 0.02129 0.02134 0.02135 0.02156 0.02167 0.02333 0.02509 0.02731 0.04036 0.04247 0.04407 0.04652 0.04835 0.04951 0.05320 0.05422 0.05605 0.05774 0.06021 0.06111 0.07698 0.08815 0.08878 0.08900 0.08974 0.09133 0.09161 0.09734 0.11651 0.12691 0.12770 0.13847 0.14456 0.15718 0.15898 0.15992 0.15998 0.15999 0.16000 0.16006 0.16024 0.16171 0.16679 0.17415 0.18668 0.20295 0.21122 0.21379 0.21884 0.22002 0.22385 0.22505 0.22652 0.22906 0.23325 0.24116 0.24667 0.24853 0.24994 0.26600 0.27145 0.28249 0.28253 0.28517 0.30052 0.30352 0.30849 0.31837 0.32133 0.32187 0.32251 0.32376 0.32398 0.32426 0.32446 0.32456 0.32492 0.32503 0.32622 0.32696 0.33085 0.33269 0.33452 0.34444 0.34563 0.34606 0.34691 0.34873 0.34914 0.34930 0.34999 0.35095 0.38905 0.39512 0.41132 0.41460 0.41603 0.41933 0.43862 0.44473 0.44797 0.45193 0.45848 0.46038 0.46118 0.46506 0.48726 0.52084 0.54735</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.23885669D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00087218 0.00000065</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="263">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000049 0.000014 0.006465 0.000872</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.542271e-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">24 15 18 14 45 6 7 10 8 9 11 8 26 27 9 28 29 30 31 32 33 12 13 14 34 35 15 17 16 36 37 38 19 18 20 21 39 23 22 40 24 41 22 42 43 25 44 25 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8284 1.8464 1.843 1.4713 0.9904 1.489 1.4763 1.4214 1.4838 1.4817 1.4827 1.5351 1.1126 1.1014 1.5406 1.1046 1.1143 1.1205 1.1042 1.1057 1.1203 1.4982 1.3851 1.5436 1.1176 1.1088 1.4208 1.426 1.4697 1.0964 1.109 1.1021 1.4136 1.4284 1.429 1.4084 1.0952 1.4121 1.4115 1.0946 1.4018 1.0946 1.4148 1.0955 1.0953 1.4125 1.0944 1.4089 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">15 14 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 12 5 5 5 14 14 34 10 10 15 10 10 16 3 3 3 11 11 37 2 2 12 13 13 18 12 12 21 2 2 16 15 15 22 16 16 24 17 17 22 19 19 21 18 18 25 1 1 20 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">18 45 7 10 10 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 12 13 13 14 34 35 34 35 35 15 17 17 16 36 36 11 37 38 37 38 38 12 19 19 18 20 20 21 39 39 16 23 23 22 40 40 24 41 41 22 42 42 21 43 43 25 44 44 20 25 25 24 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">98.2847 109.1018 112.108 118.0488 120.0756 109.545 113.146 113.1588 110.9121 109.6564 109.2784 108.8957 109.9253 108.1238 110.4559 108.9325 111.333 108.5151 109.1924 108.3426 110.2403 111.1169 109.5121 109.2789 108.7716 107.8584 111.1444 108.9076 111.604 108.6173 108.5151 107.9568 113.8228 121.0905 124.499 112.0403 112.6453 107.8843 108.674 108.5028 106.8871 124.2857 118.228 117.4773 129.4895 117.0791 113.3543 111.4612 111.9522 104.0357 109.5412 111.3089 108.4137 120.8649 117.9564 121.1654 124.3749 118.2792 117.1925 121.6171 117.8618 120.52 120.3952 118.0541 121.353 120.3716 119.0081 120.6201 120.469 119.3688 120.1584 119.9601 119.8164 120.2223 119.39 120.0187 120.5875 120.8649 119.3272 119.8004 118.8216 118.8483 122.3295 117.7627 121.1534 121.0825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">18 18 15 15 45 45 45 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 13 13 4 4 12 12 5 5 5 34 34 34 35 35 35 10 10 17 17 10 10 15 15 10 10 36 36 2 2 12 12 13 13 20 20 13 13 18 18 12 12 39 39 2 2 16 16 15 15 40 40 16 16 41 41 17 17 42 42 18 18 44 44 1 1 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">15 15 18 18 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">12 19 16 23 11 37 38 8 26 27 8 26 27 9 28 29 9 28 29 12 13 12 13 6 30 31 6 30 31 7 32 33 7 32 33 14 34 35 14 34 35 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 15 17 15 17 16 36 16 36 3 37 38 3 37 38 3 37 38 2 19 2 19 21 39 21 39 18 20 18 20 22 40 22 40 2 23 2 23 24 41 24 41 22 42 22 42 25 44 25 44 21 43 21 43 1 25 1 25 19 43 19 43 24 46 24 46 23 46 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-63.8347 117.4803 63.0042 -122.0363 -66.3639 56.7258 173.5857 54.6679 -65.6384 176.0101 -159.3017 80.392 -37.9595 -53.8389 -172.9337 67.6513 160.9006 41.8059 -77.6091 54.0802 -134.3293 -162.6617 8.9288 59.2044 -62.1033 178.8433 -173.5222 65.1701 -53.8833 -59.1546 -178.7774 62.1349 173.5791 53.9564 -65.1313 78.3252 -44.5751 -162.3083 -156.3242 80.7755 -36.9577 -56.9613 65.4348 -177.0478 63.796 -173.8079 -56.2905 -177.9224 -55.5263 61.991 56.3365 176.1321 -66.7453 175.6842 -64.5203 52.6023 -66.4127 53.3829 170.5055 -142.3557 38.7677 46.3851 -132.4916 -174.0217 2.5437 -3.3642 173.2012 -177.2636 58.2809 -61.6016 -52.1435 -176.599 63.5185 63.7338 -60.7216 179.3958 1.4489 -179.9086 -179.6667 -1.0241 -179.8536 0.5248 1.1926 -178.429 -41.7366 142.9008 141.5943 -33.7683 178.5463 -1.641 -0.1345 179.6782 -2.6447 -177.4354 172.764 -2.0266 176.8137 -3.9037 1.1162 -179.6013 -0.1964 -179.7879 179.4153 -0.1763 -173.1456 5.8613 1.7631 -179.23 1.1612 -179.5355 -178.6485 0.6549 179.7824 0.0772 0.5055 -179.1997 -0.996 179.7046 178.5938 -0.7055 -0.5058 179.0661 -179.5081 0.0638 179.8905 0.3182 -0.4044</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.646189"
                                 y3="-2.753266"
                                 z3="1.48189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.042214"
                                 y3="1.04605"
                                 z3="-1.91297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.804534"
                                 y3="-1.109314"
                                 z3="-0.650122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.341256"
                                 y3="-0.359274"
                                 z3="0.26872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.124807"
                                 y3="-1.058103"
                                 z3="-0.12752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.224563"
                                 y3="0.452362"
                                 z3="-0.633502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.786139"
                                 y3="-1.788273"
                                 z3="0.281293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.676876"
                                 y3="0.373609"
                                 z3="-0.125113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.24331"
                                 y3="-1.859573"
                                 z3="0.783502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.063989"
                                 y3="-0.111048"
                                 z3="0.121327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.561823"
                                 y3="-1.174091"
                                 z3="0.273946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.413404"
                                 y3="1.329179"
                                 z3="0.2723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.980376"
                                 y3="-1.100766"
                                 z3="0.002573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.420681"
                                 y3="-0.934143"
                                 z3="-0.981855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.274565"
                                 y3="1.974959"
                                 z3="-0.622421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.430686"
                                 y3="-0.9492"
                                 z3="-0.073018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.133906"
                                 y3="2.073385"
                                 z3="1.333571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.042509"
                                 y3="-0.025744"
                                 z3="-0.937813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.561555"
                                 y3="3.335621"
                                 z3="-0.509447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.257835"
                                 y3="-1.802945"
                                 z3="0.685942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.154327"
                                 y3="3.433758"
                                 z3="1.460313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.988845"
                                 y3="4.069714"
                                 z3="0.533446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.430252"
                                 y3="0.061527"
                                 z3="-1.066238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.639185"
                                 y3="-1.704113"
                                 z3="0.545825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.24818"
                                 y3="-0.79224"
                                 z3="-0.322279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.169554"
                                 y3="0.08811"
                                 z3="-1.684859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.891581"
                                 y3="1.512648"
                                 z3="-0.635966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.136384"
                                 y3="-2.365226"
                                 z3="0.975806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.710822"
                                 y3="-2.258118"
                                 z3="-0.725551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.752566"
                                 y3="0.849798"
                                 z3="0.877057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.333956"
                                 y3="0.948679"
                                 z3="-0.812869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.580748"
                                 y3="-2.918274"
                                 z3="0.755216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.292292"
                                 y3="-1.521472"
                                 z3="1.841747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.866781"
                                 y3="-0.472227"
                                 z3="1.07949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.765221"
                                 y3="-2.193038"
                                 z3="0.666859">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.666338"
                                 y3="-2.145994"
                                 z3="-0.070411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.139281"
                                 y3="-1.607123"
                                 z3="-1.81016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.3807"
                                 y3="0.11493"
                                 z3="-1.328131">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.788146"
                                 y3="1.579146"
                                 z3="2.054549">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.231454"
                                 y3="3.821598"
                                 z3="-1.220365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.817762"
                                 y3="-2.523281"
                                 z3="1.374206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.271959"
                                 y3="4.002682"
                                 z3="2.285927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.201874"
                                 y3="5.133264"
                                 z3="0.63127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.879944"
                                 y3="0.790978"
                                 z3="-1.743334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.002283"
                                 y3="-2.049217"
                                 z3="-0.476096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.331989"
                                 y3="-0.746433"
                                 z3="-0.411532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 Cl 1 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.7447999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,25,23,8,9,6,7,11,14,20,13,16,24,12,10,18,15,1,5,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46ClSONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s10;s3s11;s2s12;s13;s12;s2s16;s15;s16;s17;s19s21;s18;s1s20;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s17;s19;s20;s21;s22;s23;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="308">0.74381 1.22405 0.97429 1.01000 1.08596 0.92529 1.79665 1.79547 1.79695 0.22740 0.22779 0.22773 0.85049 0.83218 0.85038 0.81035 0.80544 0.83871 0.74098 1.22743 0.97698 1.00743 1.06718 0.87694 1.80231 1.79975 1.79665 0.20987 0.21019 0.21120 0.75603 0.72458 0.67882 0.59180 0.49918 0.51446 1.13229 0.85956 0.94349 0.89058 1.05386 1.08047 1.32823 0.32511 0.29307 0.52511 1.15936 0.83083 0.82414 0.80114 0.93184 0.95177 1.13640 0.10378 0.09314 0.35782 1.15953 0.83074 0.83950 0.77974 0.89047 0.93012 1.15253 0.07316 0.07820 0.35963 1.17433 0.81412 0.73010 0.66264 0.84426 0.90949 0.87465 0.05758 0.17718 0.15087 1.17432 0.81415 0.72998 0.65916 0.89479 0.79449 0.94359 0.10050 0.09824 0.19876 1.17434 0.81413 0.73193 0.63452 0.88948 0.80135 0.93691 0.09036 0.08891 0.20987 1.17435 0.81413 0.73070 0.64617 0.84833 0.89740 0.87865 0.06683 0.16137 0.17117 1.17438 0.81385 0.76288 0.31828 0.84687 0.92869 0.79945 -0.11919 -0.11806 0.21071 1.17437 0.81416 0.73793 0.61701 0.79163 0.93789 0.89704 0.05278 0.18080 0.13790 1.17431 0.81373 0.75193 0.44597 0.83948 0.90219 0.88232 0.04660 -0.02994 -0.14685 1.17420 0.81395 0.73453 0.58369 0.90067 0.93587 0.83555 0.02574 0.18052 0.31042 1.17441 0.81420 0.74905 0.59106 0.71446 0.96718 0.90653 0.04180 0.26559 0.11942 1.17433 0.81374 0.74169 0.62592 0.84658 0.92730 0.84850 0.20833 0.11705 0.11661 1.17434 0.81374 0.75714 0.41032 0.92501 0.84692 0.84263 -0.10684 -0.11626 -0.07445 1.17436 0.81394 0.75329 0.54225 0.82709 0.92098 0.87726 0.23397 0.06072 0.18173 1.17432 0.81375 0.73994 0.63299 0.92074 0.85402 0.85131 0.14793 0.20078 0.13561 1.17437 0.81398 0.75542 0.51839 0.83262 0.91430 0.87828 0.19989 0.00867 0.14477 1.17432 0.81394 0.74852 0.53531 0.90783 0.87337 0.85821 0.00570 0.23212 0.22622 1.17438 0.81412 0.75479 0.51731 0.82125 0.92039 0.88263 0.16416 0.03380 0.15715 1.17439 0.81412 0.75641 0.52418 0.81665 0.93838 0.86394 0.14617 0.15435 0.04494 1.17438 0.81397 0.75608 0.51233 0.91773 0.86095 0.84280 -0.03123 0.15522 0.21332 1.17438 0.81393 0.75252 0.62644 0.91098 0.84138 0.84368 -0.00492 0.08926 0.11095 1.17434 0.81406 0.75158 0.51783 0.94920 0.84784 0.83745 0.17147 0.07684 0.09272 0.50998 0.25958 0.51032 0.25438 0.51170 0.27442 0.50932 0.27443 0.51158 0.28853 0.51378 0.28016 0.51368 0.27737 0.51216 0.29240 0.51245 0.27376 0.51461 0.29214 0.51679 0.23478 0.51617 0.27508 0.51798 0.26500 0.51503 0.21033 0.51540 0.22390 0.51465 0.21536 0.51856 0.24603 0.51843 0.24531 0.51448 0.22429 0.49716 0.16840 0.51427 0.22662</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7199 -0.0434 1.1418</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0648</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.6417 -145.5043 -164.4820</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.9694 -10.2347 0.2712</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.0990 17.0383 -1.9393 18.9694 -10.2347 0.2712</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">72.6511 62.3152 17.8110 -91.7035 -32.5386 -5.1716 -46.5900 17.6977 12.6955 2.1995</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15060.9631 -3154.0502 -1101.6706 912.9787 -700.2570 285.9563 196.8967 -219.0043 178.9744 -2541.0381 -2469.7498 -731.7930 49.8497 -95.2823 3.1812</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.557471"
                                 y3="-3.254612"
                                 z3="1.367881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.356738"
                                 y3="1.287618"
                                 z3="-1.921012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.906827"
                                 y3="-1.074974"
                                 z3="-0.411908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.309459"
                                 y3="-0.346844"
                                 z3="0.053415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.116222"
                                 y3="-1.070351"
                                 z3="-0.072872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.26718"
                                 y3="0.407748"
                                 z3="-0.801275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.740182"
                                 y3="-1.741857"
                                 z3="0.272402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.687383"
                                 y3="0.342273"
                                 z3="-0.222258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.177194"
                                 y3="-1.781004"
                                 z3="0.826375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.073334"
                                 y3="-0.03754"
                                 z3="-0.058588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.534159"
                                 y3="-1.208647"
                                 z3="0.337719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.385964"
                                 y3="1.415106"
                                 z3="0.133098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.025304"
                                 y3="-1.039529"
                                 z3="-0.149627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.502938"
                                 y3="-0.999211"
                                 z3="-0.845634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.37412"
                                 y3="2.124727"
                                 z3="-0.600753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.49151"
                                 y3="-0.938262"
                                 z3="-0.152433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.335176"
                                 y3="2.134228"
                                 z3="1.131263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.229782"
                                 y3="0.057222"
                                 z3="-0.8625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.616149"
                                 y3="3.497183"
                                 z3="-0.364015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.241509"
                                 y3="-1.952699"
                                 z3="0.518825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.10106"
                                 y3="3.502423"
                                 z3="1.369495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.872648"
                                 y3="4.194994"
                                 z3="0.611973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.641905"
                                 y3="0.063149"
                                 z3="-0.863987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.642927"
                                 y3="-1.938013"
                                 z3="0.488489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.37145"
                                 y3="-0.941402"
                                 z3="-0.190434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.275591"
                                 y3="-0.025227"
                                 z3="-1.826119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.93999"
                                 y3="1.456775"
                                 z3="-0.875223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.066838"
                                 y3="-2.213191"
                                 z3="1.010306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.695105"
                                 y3="-2.332914"
                                 z3="-0.6712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.7107"
                                 y3="0.877469"
                                 z3="0.761917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.375513"
                                 y3="0.865948"
                                 z3="-0.908856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.493614"
                                 y3="-2.836995"
                                 z3="0.912661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.174336"
                                 y3="-1.336163"
                                 z3="1.854621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.814969"
                                 y3="-0.50456"
                                 z3="1.159013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.676113"
                                 y3="-2.235498"
                                 z3="0.731189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.660993"
                                 y3="-2.073329"
                                 z3="-0.174517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.275882"
                                 y3="-1.733292"
                                 z3="-1.645319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.407607"
                                 y3="0.014801"
                                 z3="-1.266619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.079999"
                                 y3="1.586843"
                                 z3="1.718762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.389661"
                                 y3="4.007912"
                                 z3="-0.94621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.71157"
                                 y3="-2.737027"
                                 z3="1.068416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.669745"
                                 y3="4.025168"
                                 z3="2.146279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.059715"
                                 y3="5.260217"
                                 z3="0.785358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.174088"
                                 y3="0.84905"
                                 z3="-1.408897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.104283"
                                 y3="-1.998288"
                                 z3="-0.112836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.464532"
                                 y3="-0.949922"
                                 z3="-0.20116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 Cl 1 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.7447999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,25,23,8,9,6,7,11,14,20,13,16,24,12,10,18,15,1,5,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46ClSONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s10;s3s11;s2s12;s13;s12;s2s16;s15;s16;s17;s19s21;s18;s1s20;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s17;s19;s20;s21;s22;s23;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 6.457040 0.000000 13.755210 10.639549 0.000000 7.572164 4.473347 6.653718 0.000000 10.021332 7.132660 3.805740 2.901263 0.000000 8.907485 4.838243 5.844287 1.489004 2.476753 0.000000 7.532878 5.547390 6.240235 1.476326 2.493130 2.459941 0.000000 10.046565 6.349082 4.455139 2.491064 1.483821 1.535098 2.894802 0.000000 8.874634 6.898477 4.939762 2.478450 1.481704 2.875414 1.540592 2.422443 0.000000 6.516143 3.230882 8.055065 1.421384 4.315006 2.495570 2.510596 3.783390 3.793252 0.000000 11.325700 8.579013 2.491859 4.321067 1.482652 3.818795 3.831820 2.475785 2.474199 5.742172 0.000000 7.076400 2.849486 8.675708 2.446482 5.146804 2.987808 3.808716 4.227222 4.836512 1.498219 6.478720 0.000000 5.267824 3.213431 8.936051 2.443799 5.142190 3.655093 2.884317 4.911626 4.377597 1.385105 6.579716 2.552238 0.000000 12.467556 9.213027 1.471314 5.310941 2.509708 4.463535 4.948269 3.180491 3.803602 6.692653 1.543606 7.365040 7.560454 0.000000 7.093183 1.846449 9.818846 3.706508 6.374248 4.030793 5.041007 5.379518 6.164892 2.580966 7.727641 1.420758 3.215230 8.477440 0.000000 4.132427 2.846151 10.402472 3.852209 6.609530 4.987771 4.328217 6.310576 5.813990 2.582185 8.045167 3.170676 1.469702 9.021326 3.291117 0.000000 7.988673 4.156866 8.367213 2.875188 5.100546 3.232348 4.211380 4.034900 4.847584 2.509822 6.231689 1.426014 3.682977 7.194987 2.433447 4.367863 0.000000 4.621794 1.842967 11.203078 4.648320 7.473868 5.508466 5.406036 6.952577 6.876097 3.258591 8.935861 3.304900 2.563352 9.789901 2.790442 1.428366 4.582355 0.000000 8.007510 2.802657 10.563805 4.848708 7.335339 4.981570 6.254400 6.172601 7.228584 3.868828 8.588607 2.468911 4.580045 9.293497 1.413597 4.525946 2.810902 3.832183 0.000000 2.789186 4.151539 11.221500 4.848370 7.434033 6.136777 4.992236 7.336597 6.428360 3.746808 8.809016 4.432271 2.488428 9.885602 4.622337 1.429045 5.465413 2.438848 5.755207 0.000000 8.813428 4.666216 9.222579 4.243720 6.253976 4.356757 5.602929 5.038050 6.137767 3.821149 7.264800 2.474422 4.919935 8.133606 2.820653 5.362590 1.408376 5.286371 2.440060 6.454051 0.000000 8.832644 4.131752 10.290776 5.069702 7.285719 5.118498 6.495259 6.027710 7.222170 4.359232 8.385806 2.862510 5.291840 9.138033 2.451160 5.436483 2.444434 4.985109 1.411485 6.588954 1.414780 0.000000 4.102077 2.799753 12.608346 6.035599 8.866536 6.917957 6.729076 8.358634 8.209539 4.640113 10.325398 4.575478 3.847859 11.195377 3.872701 2.476557 5.748194 1.412137 4.604102 2.817254 6.269989 5.784280 0.000000 1.828430 4.630016 12.611577 6.176731 8.819900 7.410510 6.389777 8.665964 7.828992 4.979183 10.204302 5.430602 3.781754 11.264614 5.327044 2.457413 6.463576 2.793405 6.279291 1.401823 7.271859 7.200279 2.415334 0.000000 2.795333 4.129397 13.280796 6.711744 9.489276 7.780874 7.171489 9.149388 8.649748 5.376279 10.921661 5.523846 4.347445 11.892590 5.054518 2.880193 6.616039 2.456759 5.816653 2.462198 7.220064 6.875001 1.412457 1.408870 0.000000 9.054691 4.815708 5.900235 2.137638 2.748468 1.112584 2.763561 2.168082 3.306261 2.939688 4.086679 3.605130 3.838664 4.447522 4.409560 5.134210 4.144221 5.589677 5.448923 6.297008 5.233054 5.802239 6.984645 7.542019 7.873505 0.000000 9.134583 4.425400 6.498273 2.124377 3.430177 1.101353 3.404146 2.172984 3.861259 2.636920 4.636136 2.535451 3.943474 5.182010 3.391876 5.088892 2.657133 5.355880 4.131673 6.357343 3.550366 4.197682 6.727828 7.531208 7.725111 1.792529 0.000000 6.715199 5.706939 7.078396 2.111339 3.431923 3.404698 1.104559 3.862236 2.161994 2.678802 4.628006 4.005579 2.664579 5.871068 5.231760 3.954648 4.410217 5.207985 6.457208 4.344106 5.807752 6.707094 6.425297 5.740159 6.671639 3.780684 4.217376 0.000000 7.589944 5.575636 6.343117 2.149015 2.795329 2.802752 1.114345 3.365612 2.178055 2.961657 4.125558 4.361811 3.057043 4.992439 5.412548 4.443188 5.005362 5.477578 6.711840 5.092238 6.384088 7.131163 6.777609 6.455345 7.218285 2.645037 3.803070 1.799032 0.000000 10.165643 6.646814 4.774660 2.786912 2.157620 2.178982 3.314127 1.120527 2.712243 3.978616 2.803004 4.179369 5.189945 3.728638 5.409983 6.526892 3.620776 7.175083 6.042015 7.510137 4.504335 5.659994 8.548257 8.819568 9.311322 3.093918 2.480169 4.074786 4.052531 0.000000 10.992121 6.820958 4.060088 3.434751 2.124937 2.160229 3.891142 1.104162 3.384280 4.618603 2.683348 4.904988 5.777205 2.829973 5.893873 7.140263 4.700526 7.648313 6.566602 8.246337 5.514783 6.398333 9.053194 9.547095 9.939111 2.458706 2.506388 4.910357 4.180166 1.798220 0.000000 9.072143 7.698620 4.933118 3.421942 2.116588 3.869118 2.164205 3.381321 1.105750 4.637175 2.673182 5.808545 4.977947 3.940188 7.113645 6.368777 5.893774 7.532047 8.237802 6.804334 7.204605 8.282724 8.817822 8.197035 9.132329 4.109809 4.903747 2.507570 2.448948 3.723854 4.219888 0.000000 8.953314 7.192525 5.253745 2.775042 2.161720 3.304231 2.173661 2.719152 1.120349 3.986747 2.808205 4.817557 4.662829 4.299360 6.220537 6.023986 4.541771 7.094857 7.157676 6.582366 5.752590 6.965339 8.393005 7.958527 8.795939 4.009256 4.095870 2.433844 3.092153 2.526233 3.732147 1.800478 0.000000 11.702086 8.914889 2.677506 4.641858 2.173340 4.154738 4.349813 2.674258 2.949206 6.030985 1.117640 6.571848 6.984845 2.176372 7.854485 8.420545 6.082113 9.284914 8.576425 9.193843 6.982046 8.192026 10.665882 10.576955 11.275984 4.654887 4.795874 5.048394 4.864755 2.548654 2.868172 3.299944 2.854536 0.000000 11.297672 9.163690 2.762168 4.805628 2.106500 4.577775 3.993209 3.392493 2.541697 6.205716 1.108779 7.101648 6.864049 2.167583 8.395917 8.317071 6.912320 9.333347 9.340245 8.924632 8.025733 9.178873 10.690644 10.326180 11.161215 4.794650 5.492909 4.617773 4.221920 3.681624 3.741694 2.271131 2.886138 1.788424 0.000000 5.267820 4.149911 8.629056 2.629712 4.882425 3.888800 2.464802 4.974514 3.977300 2.122079 6.276143 3.512754 1.096396 7.275028 4.279475 2.153986 4.516741 3.407528 5.654983 2.674759 5.835556 6.321016 4.570292 4.039020 4.844576 3.942846 4.440466 2.099706 2.421833 5.356848 5.877499 4.361868 4.401200 6.795397 6.403555 0.000000 12.305367 9.150084 2.148178 5.428931 2.752492 4.622354 4.924460 3.610180 3.964015 6.760609 2.181248 7.579932 7.485033 1.109020 8.631220 8.929051 7.613088 9.704452 9.554253 9.762807 8.638880 9.557271 11.092149 11.127239 11.764528 4.353447 5.437788 5.866583 4.721438 4.380756 3.303003 3.937314 4.693280 3.096208 2.501944 7.099234 0.000000 12.680408 8.880430 2.041029 5.278673 2.802327 4.184984 5.219127 2.932157 4.247483 6.592775 2.198553 7.076204 7.589957 1.102061 8.090145 9.019092 6.864126 9.645951 8.793312 10.008212 7.673665 8.602629 11.056951 11.358177 11.866705 4.169916 4.710847 6.218694 5.298487 3.483168 2.232006 4.623133 4.692683 2.550421 3.096799 7.451045 1.793487 0.000000 8.223066 5.014843 7.630897 2.562260 4.414666 3.024938 3.688908 3.480655 4.066568 2.669789 5.437056 2.166304 3.849806 6.532385 3.419382 4.757436 1.095238 5.251368 3.905967 5.713461 2.179394 3.440969 6.460064 6.833013 7.187367 4.073621 2.735920 3.865532 4.631929 2.887793 4.276035 5.103496 3.598425 5.206459 6.058865 4.473524 7.024068 6.306125 0.000000 8.254350 2.889865 11.495167 5.800572 8.299276 5.887983 7.183346 7.133826 8.224565 4.745411 9.573290 3.449978 5.288920 10.205866 2.167267 5.010498 3.905294 4.039896 1.094584 6.196842 3.438269 2.182719 4.543184 6.518403 5.827347 6.229368 5.025855 7.380884 7.547650 7.066242 7.459283 9.215262 8.207426 9.597412 10.336853 6.369089 10.418340 9.666411 5.000219 0.000000 2.908046 5.025967 10.849153 4.786635 7.120329 6.178454 4.630561 7.217654 5.970771 3.939245 8.417951 4.850099 2.684887 9.570305 5.311454 2.185052 5.745932 3.435812 6.489774 1.094557 6.850713 7.186299 3.911695 2.169073 3.447308 6.372124 6.557645 3.814989 4.754824 7.375911 8.192544 6.207943 6.101183 8.814419 8.409428 2.488020 9.441723 9.807361 5.787469 7.046739 0.000000 9.611416 5.761652 9.215808 4.889152 6.539659 4.932099 6.157583 5.317878 6.460734 4.681795 7.370633 3.461192 5.813392 8.259665 3.916025 6.317693 2.172060 6.324844 3.435937 7.326760 1.095472 2.182181 7.278250 8.156732 8.162296 5.896133 4.164089 6.353364 7.029563 4.590411 5.748673 7.522321 5.924686 6.925782 8.140156 6.659476 8.886217 7.788066 2.509285 4.350144 7.636907 0.000000 9.647355 4.978779 11.043865 6.130894 8.222103 6.093610 7.558544 6.909154 8.217778 5.454486 9.248014 3.957810 6.368844 9.951597 3.442593 6.430445 3.440520 5.873310 2.176917 7.540386 2.185967 1.095333 6.523950 8.046244 7.615990 6.773477 5.120735 7.773329 8.207694 6.478108 7.191778 9.290524 7.910925 8.979619 10.077701 7.406837 10.422492 9.353389 4.352390 2.517012 8.170964 2.523586 0.000000 4.969660 2.896906 13.259192 6.753140 9.580131 7.479065 7.572760 8.954921 9.036456 5.350426 11.043158 5.062045 4.729154 11.835804 4.089034 3.459683 6.201297 2.169301 4.556678 3.911620 6.525874 5.812198 1.094433 3.413198 2.174701 7.512400 7.159905 7.360639 7.606241 9.146185 9.562698 9.700804 9.226152 11.365993 11.481344 5.516522 11.739940 11.612573 7.031372 4.236216 5.006098 7.541710 6.418817 0.000000 13.799073 11.113039 0.990426 6.994608 4.094789 6.350963 6.380905 4.999920 5.020511 8.409572 2.726182 9.154018 9.179865 2.024711 10.347823 10.648758 8.887322 11.543316 11.169158 11.363453 9.823783 10.930114 12.933641 12.761528 13.517337 6.387641 7.107545 7.129745 6.442151 5.323415 4.768776 4.797223 5.349175 3.014927 2.581599 8.765814 2.400370 2.874449 8.096201 12.119893 10.905217 9.831479 11.724825 13.641929 0.000000 2.931935 4.983819 14.373448 7.801503 10.582216 8.856986 8.256437 10.233846 9.731876 6.457567 12.013572 6.531009 5.440210 12.983568 5.960322 3.973338 7.584416 3.451857 6.581040 3.451350 8.086862 7.642023 2.188064 2.184075 1.093168 8.937858 8.768269 7.732078 8.289348 10.382785 11.013846 10.196387 9.863225 12.362628 12.244070 5.911330 12.845911 12.952137 8.187871 6.460634 4.346296 9.008879 8.291627 2.521939 14.606753 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2902294 0.0889023 0.0737342</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= 283 284 285 285 285 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20100 NPrTT= 100267 LenC2= 16311 LenP2D= 49773.</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= 308 RedAO= T EigKep= 4.89D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 284 285 286 286 287 MxSgAt= 46 MxSgA2= 46.</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">-1815.68128358607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1815.77550569200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094222105937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.01395950864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238453816636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.00934000464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004619503999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06010884776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050768843115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06266103854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002552190784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06276814045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107101910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06280743335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039292897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06281103732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003603970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06278740815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023629170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06279582459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008416443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06279341259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002412000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06279629676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002884171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06279630990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06279631092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06279631097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06279631099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1816.06279631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.809886732566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.053464320403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.034858361427e+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=      306930 IEndB=      306930 NGot=   939524096 MDV=   939328979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328979 LenY=   939233674</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">-6.76649173e-01 -1.70705682e-02 4.49217432e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026596047 -0.027501117 0.024759172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802163 0.006682505 -0.052327433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027614744 0.009147130 0.001792512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004611144 -0.008959320 -0.011995615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225345 0.001086270 0.020860348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004069592 0.007364592 0.006092871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826244 0.003895499 0.011077681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148827 -0.003957678 -0.013409137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001658196 -0.003268853 -0.011939065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023762343 0.011543618 0.005290703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008097686 -0.000860410 -0.014870503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003941616 -0.010113372 0.004536827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008049227 -0.018323691 -0.002553797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793352 0.003554944 0.003154250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001664647 0.006857727 0.007567136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003297876 -0.004302037 0.006919198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006328591 -0.002276105 0.006030434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009463200 -0.003138176 0.006975738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003096526 0.009975568 -0.001327901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002427379 -0.000976719 -0.001945026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004849683 0.004849676 0.008819453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907217 0.011105597 -0.000127783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008708737 0.002324515 -0.002758858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011735857 0.011791113 -0.011248489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006272555 0.001937446 -0.002699751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063635 -0.002074242 0.002231534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719725 -0.005990989 0.001723627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002685975 0.003573418 -0.002016406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320494 0.001855994 -0.000442503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000767548 -0.001328248 0.004085801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659228 -0.002200737 0.001827889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000665099 0.003062272 -0.000808716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000370209 0.003129066 0.002160425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910674 0.003077739 0.000531555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002678895 0.000002577 -0.003213680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004134372 -0.000537116 0.002618528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008099848 -0.000439959 -0.000663629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005890576 -0.002178118 -0.000171744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001215095 -0.002089457 0.000178532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854396 -0.000702294 -0.001962715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134533 -0.002185424 0.002047329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001505726 0.002114502 0.003280587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000942906 0.004392786 0.000319405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828403 0.001470812 -0.000958639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002060566 -0.010949388 0.002376795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003617678 -0.000441916 0.000183058</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052327433</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008688433</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">-1816.08452913134</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08455440929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025277945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08455406404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000345249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08455464010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000576063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08455465456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08455466736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08455466787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08455466804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08455466801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1816.08455467</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">1.808857611647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.976037189980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.996597826189e+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=      306930 IEndB=      306930 NGot=   939524096 MDV=   939328979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328979 LenY=   939233674</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="308">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="308">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="308">-100.699327 -88.089741 -18.764027 -14.023954 -14.003753 -9.966185 -9.954149 -9.946218 -9.944391 -9.940450 -9.937439 -9.934043 -9.933882 -9.932926 -9.931580 -9.930842 -9.929640 -9.919396 -9.918941 -9.918373 -9.917853 -9.917614 -9.916672 -9.915746 -9.902437 -9.178345 -7.691106 -7.004057 -6.990400 -6.990086 -5.714413 -5.709804 -5.699715 -0.929588 -0.883072 -0.845623 -0.811809 -0.795639 -0.768846 -0.730298 -0.721052 -0.710328 -0.700749 -0.686902 -0.677499 -0.662539 -0.627657 -0.619814 -0.595247 -0.582207 -0.559146 -0.556655 -0.549541 -0.527636 -0.520248 -0.495414 -0.480006 -0.457066 -0.454722 -0.449284 -0.437172 -0.434602 -0.426697 -0.423641 -0.419084 -0.414056 -0.405828 -0.400600 -0.393350 -0.385691 -0.384084 -0.379400 -0.368001 -0.363705 -0.352524 -0.351917 -0.347707 -0.341403 -0.334705 -0.329213 -0.323330 -0.320939 -0.316213 -0.315565 -0.305457 -0.303690 -0.281854 -0.277382 -0.275191 -0.266011 -0.243625 -0.241556 -0.227081 -0.224431 -0.223306 -0.195094 -0.180306 -0.173581 -0.076039 -0.052521 -0.047402 -0.044269 -0.013501 0.005257 0.021802 0.027929 0.034270 0.062037 0.072519 0.079830 0.083220 0.094196 0.097168 0.100129 0.107740 0.112523 0.121133 0.122261 0.125727 0.127659 0.131100 0.137217 0.138236 0.141332 0.144773 0.150634 0.152372 0.157710 0.162010 0.168428 0.170152 0.179712 0.182014 0.189176 0.193928 0.195728 0.200971 0.206490 0.208341 0.214322 0.219101 0.220427 0.223533 0.233743 0.240097 0.246325 0.258969 0.262625 0.269173 0.279555 0.280553 0.289573 0.290360 0.294318 0.304881 0.309946 0.316299 0.322752 0.327006 0.329644 0.334051 0.336373 0.337155 0.343288 0.350541 0.355151 0.356946 0.362422 0.364253 0.366164 0.371057 0.377749 0.380346 0.390278 0.393254 0.395643 0.397976 0.403973 0.409597 0.412450 0.417954 0.421576 0.426811 0.432447 0.437724 0.442998 0.448349 0.455152 0.459211 0.472398 0.486464 0.497057 0.504262 0.508304 0.517693 0.532080 0.535521 0.546323 0.557147 0.564916 0.574070 0.580676 0.595261 0.599856 0.605335 0.612458 0.616845 0.623695 0.632840 0.655026 0.658127 0.673010 0.676182 0.685893 0.695405 0.703700 0.716926 0.745996 0.755876 0.756785 0.766053 0.783228 0.794406 0.807464 0.819243 0.834026 0.843435 0.845752 0.876841 0.882637 0.893606 0.898615 0.911505 0.921263 0.925006 0.937551 0.946659 0.953798 0.968322 0.972726 0.990727 1.001918 1.005953 1.011235 1.020741 1.042926 1.051858 1.058079 1.081879 1.093768 1.101511 1.106036 1.117429 1.121736 1.134229 1.154528 1.160418 1.167565 1.173614 1.189922 1.210764 1.226184 1.248686 1.259477 1.288060 1.306282 1.322040 1.329935 1.420696 1.429242 1.489996 1.513504 1.541023 1.567472 1.638897 5.151082 5.189964 5.255154 5.879229 5.910927 5.915421 7.520591 8.816202 22.265526 22.402252 22.479570 22.495807 22.530638 22.544274 22.562285 22.563409 22.583480 22.596282 22.609052 22.634236 22.658345 22.667124 22.675901 22.681293 22.701971 22.758348 22.777981 22.789005 31.526162 31.562461 41.472579 191.785677 217.718131</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="308">137.016896 121.095961 29.119236 22.047213 22.049354 15.956242 15.956070 15.959563 15.954290 15.954587 15.957186 15.957389 15.957168 15.954458 15.953551 15.957206 15.957718 15.954375 15.955045 15.955631 15.953534 15.954709 15.955518 15.954180 15.953340 21.398093 18.392382 20.479146 20.497497 20.497499 17.452432 17.459659 17.473041 2.539248 1.705874 1.802529 1.762348 1.629632 2.171837 1.657886 1.936876 1.471324 1.592055 1.616158 1.894453 1.719943 1.852497 1.816853 1.514364 1.593150 1.522523 1.478074 1.513603 1.575938 1.513585 1.321574 1.160989 1.420356 1.407307 1.328229 1.281190 1.346907 1.199483 1.166584 1.433492 1.355581 1.419507 1.378845 1.278279 1.366022 1.496707 1.262850 1.348752 1.198784 1.576240 1.268310 1.309607 1.211766 1.339427 1.424439 1.258818 1.388184 1.507736 1.601799 1.525195 1.509922 1.620739 1.820333 1.613648 2.383436 1.313735 1.315026 1.600597 1.987511 1.639520 1.861857 1.667680 1.540923 1.489049 1.408822 1.504774 1.572289 2.604936 1.754478 1.937030 1.543089 2.395427 1.437127 1.320167 1.487082 1.301335 1.217983 1.297153 1.593346 1.517096 1.411429 1.349688 1.239348 1.295851 1.394472 1.216339 1.327146 1.259532 1.323826 1.463767 1.526930 1.279120 1.420099 1.513929 1.431850 1.549867 1.532266 1.243262 1.281675 1.342230 1.448309 1.649403 1.534679 1.217698 1.348943 1.227783 1.305657 1.257505 1.569935 1.260307 1.429761 1.487288 1.568970 1.443504 1.529905 1.349314 1.641314 1.560370 1.446145 1.811100 1.502269 1.613573 1.784248 1.622499 1.617200 1.591456 1.776074 1.721879 1.683457 1.836049 1.719932 1.701513 2.149305 1.780458 2.148977 1.801550 2.019629 1.728762 1.624310 1.800399 2.014178 1.783047 2.168788 2.014177 1.867189 2.058887 2.270127 2.126515 1.967277 2.060140 2.311674 2.295313 2.048645 1.953888 2.182519 2.433111 1.911999 2.218218 2.045230 2.086971 2.217132 2.112609 2.344891 2.079619 2.403507 2.545690 2.156549 2.082682 2.441056 2.408961 2.524081 2.948705 2.552200 2.575532 2.337914 2.453026 2.213800 2.427131 2.485273 3.066009 2.490704 2.511817 2.519487 2.533756 2.246557 2.717792 2.555193 2.502108 2.456953 2.627143 2.757212 3.206116 2.662901 2.791637 2.737139 2.747822 2.636156 2.840178 2.839048 2.855763 2.752906 2.868130 3.016046 2.820790 2.972234 2.837325 2.920587 2.992157 2.814704 2.953687 2.849372 2.761909 2.842961 2.922507 2.808027 2.794908 2.838619 3.064572 3.051280 2.722924 2.729178 2.783420 2.876894 2.694024 2.687763 3.029100 2.789174 3.030514 2.915273 2.781576 2.837071 2.896193 2.975812 2.897696 3.003267 3.007026 3.228471 3.940707 4.208843 4.480988 13.881773 13.839323 13.874428 16.519352 16.516580 16.579462 29.813078 34.860927 57.410012 57.405277 57.405284 57.409733 57.406755 57.406427 57.408699 57.407604 57.404342 57.392757 57.391683 57.383933 57.397180 57.391222 57.396099 57.396670 57.402142 57.392454 57.384509 57.388501 80.072646 80.070689 105.852077 495.345705 561.925919</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.808857611647D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6056.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-13T14:40:48.000+01:00</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl S O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.022923 0.308208 -0.431776 -0.190226 -0.093626 -0.395224 -0.407981 -0.371810 -0.389090 0.382125 -0.341497 0.320255 -0.495141 -0.343701 -0.420053 0.527464 -0.385599 -0.471395 -0.240691 -0.375552 -0.239987 -0.233517 -0.215562 -0.158604 -0.233336 0.230449 0.235300 0.213884 0.216247 0.199895 0.206055 0.208947 0.195438 0.213793 0.193246 0.248435 0.208746 0.217021 0.274646 0.260699 0.269990 0.235402 0.236261 0.261234 0.334442 0.259112</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-9.96619 -9.95415 -9.94622 -9.94439 -9.94045 -9.93744 -9.93404 -9.93388 -9.93293 -9.93158 -9.93084 -9.92964 -9.91940 -9.91894 -9.91837 -9.91785 -9.91761 -9.91667 -9.91575 -9.90244 -9.17835 -7.69111 -7.00406 -6.99040 -6.99009 -5.71441 -5.70980 -5.69972 -0.92959 -0.88307 -0.84562 -0.81181 -0.79564 -0.76885 -0.73030 -0.72105 -0.71033 -0.70075 -0.68690 -0.67750 -0.66254 -0.62766 -0.61981 -0.59525 -0.58221 -0.55915 -0.55666 -0.54954 -0.52764 -0.52025 -0.49541 -0.48001 -0.45707 -0.45472 -0.44928 -0.43717 -0.43460 -0.42670 -0.42364 -0.41908 -0.41406 -0.40583 -0.40060 -0.39335 -0.38569 -0.38408 -0.37940 -0.36800 -0.36371 -0.35252 -0.35192 -0.34771 -0.34140 -0.33470 -0.32921 -0.32333 -0.32094 -0.31621 -0.31556 -0.30546 -0.30369 -0.28185 -0.27738 -0.27519 -0.26601 -0.24362 -0.24156 -0.22708 -0.22443 -0.22331 -0.19509 -0.18031 -0.17358</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.07604 -0.05252 -0.04740 -0.04427 -0.01350 0.00526 0.02180 0.02793 0.03427 0.06204 0.07252 0.07983 0.08322 0.09420 0.09717 0.10013 0.10774 0.11252 0.12113 0.12226 0.12573 0.12766 0.13110 0.13722 0.13824 0.14133 0.14477 0.15063 0.15237 0.15771 0.16201 0.16843 0.17015 0.17971 0.18201 0.18918 0.19393 0.19573 0.20097 0.20649 0.20834 0.21432 0.21910 0.22043 0.22353 0.23374 0.24010 0.24632 0.25897 0.26262 0.26917 0.27955 0.28055 0.28957 0.29036 0.29432 0.30488 0.30995 0.31630 0.32275 0.32701 0.32964 0.33405 0.33637 0.33715 0.34329 0.35054 0.35515 0.35695 0.36242 0.36425 0.36616 0.37106 0.37775 0.38035 0.39028 0.39325 0.39564 0.39798 0.40397 0.40960 0.41245 0.41795 0.42158 0.42681 0.43245 0.43772 0.44300 0.44835 0.45515 0.45921 0.47240 0.48646 0.49706 0.50426 0.50830 0.51769 0.53208 0.53552 0.54632 0.55715 0.56492 0.57407 0.58068 0.59526 0.59986 0.60534 0.61246 0.61684 0.62369 0.63284 0.65503 0.65813 0.67301 0.67618 0.68589 0.69541 0.70370 0.71693 0.74600 0.75588 0.75678 0.76605 0.78323 0.79441 0.80746 0.81924 0.83403 0.84343 0.84575 0.87684 0.88264 0.89361 0.89862 0.91150 0.92126 0.92501 0.93755 0.94666 0.95380 0.96832 0.97273 0.99073 1.00192 1.00595 1.01123 1.02074 1.04293 1.05186 1.05808 1.08188 1.09377 1.10151 1.10604 1.11743 1.12174 1.13423 1.15453 1.16042 1.16757 1.17361 1.18992 1.21076 1.22618 1.24869 1.25948 1.28806 1.30628 1.32204 1.32994 1.42070 1.42924 1.49000 1.51350 1.54102 1.56747 1.63890 5.15108 5.18996 5.25515 5.87923 5.91093 5.91542 7.52059 8.81620 22.26553 22.40225 22.47957 22.49581 22.53064 22.54427 22.56228 22.56341 22.58348 22.59628 22.60905 22.63424 22.65835 22.66712 22.67590 22.68129 22.70197 22.75835 22.77798 22.78901 31.52616 31.56246 41.47258 191.78568 217.71813</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="308">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="308">0.74383 1.22402 0.97457 1.01038 1.08702 0.92890 1.79790 1.79190 1.79777 0.22772 0.22837 0.22813 0.86118 0.78279 0.85526 0.87146 0.76947 0.88899 0.74104 1.22734 0.97813 1.00705 1.07445 0.89078 1.80156 1.79892 1.79497 0.21028 0.21061 0.21179 0.74184 0.70920 0.65123 0.61960 0.53410 0.54867 1.13238 0.85948 0.94848 0.90675 1.03969 1.09188 1.29908 0.33890 0.31631 0.50360 1.15922 0.83101 0.81407 0.76946 0.93932 0.97717 1.14209 0.10173 0.11053 0.35758 1.15940 0.83090 0.83021 0.75117 0.89573 0.95718 1.15782 0.06094 0.09475 0.34606 1.17431 0.81413 0.73127 0.65270 0.83990 0.92214 0.87689 0.05319 0.18382 0.14594 1.17429 0.81416 0.73029 0.65282 0.90028 0.80238 0.94131 0.10476 0.10116 0.19138 1.17432 0.81414 0.73184 0.62977 0.89591 0.80627 0.93425 0.09119 0.08453 0.20623 1.17433 0.81414 0.73060 0.64170 0.84609 0.91235 0.87311 0.06011 0.16961 0.16305 1.17440 0.81392 0.76080 0.34355 0.84240 0.91828 0.79804 -0.11913 -0.11481 0.20700 1.17436 0.81419 0.73660 0.61217 0.79451 0.94004 0.89498 0.04489 0.18046 0.14171 1.17435 0.81379 0.75106 0.47708 0.85012 0.89434 0.85665 -0.01700 -0.03091 -0.08736 1.17425 0.81398 0.73454 0.60550 0.89209 0.92592 0.82971 0.00517 0.17565 0.32019 1.17443 0.81420 0.74564 0.60377 0.70939 0.97045 0.89646 0.04189 0.26062 0.11802 1.17445 0.81376 0.73982 0.65387 0.83275 0.91097 0.81707 0.18448 0.11984 0.14974 1.17439 0.81380 0.75615 0.44063 0.91606 0.85585 0.81837 -0.10492 -0.19175 -0.00317 1.17439 0.81395 0.75321 0.55302 0.84787 0.91666 0.84448 0.23385 0.05729 0.17063 1.17443 0.81382 0.73874 0.64729 0.91076 0.83050 0.82334 0.13524 0.17669 0.15737 1.17440 0.81401 0.75553 0.53268 0.85793 0.90428 0.84684 0.18265 0.01853 0.14388 1.17435 0.81396 0.74919 0.54580 0.90516 0.88840 0.83011 0.01854 0.21780 0.22694 1.17440 0.81414 0.75421 0.53068 0.84262 0.91172 0.85419 0.14552 0.03504 0.18269 1.17442 0.81414 0.75629 0.53655 0.83537 0.93173 0.83470 0.10750 0.15115 0.09478 1.17440 0.81402 0.75555 0.52772 0.91300 0.88070 0.81455 -0.00897 0.13129 0.21992 1.17451 0.81394 0.74775 0.66982 0.90749 0.80542 0.81838 -0.02018 0.04524 0.15538 1.17437 0.81409 0.75202 0.53245 0.94617 0.85771 0.81555 0.16465 0.04315 0.14242 0.51104 0.25800 0.51364 0.24618 0.51382 0.26476 0.51000 0.27551 0.50916 0.30024 0.51615 0.27528 0.51540 0.27180 0.50963 0.30358 0.50998 0.28436 0.51576 0.29249 0.51714 0.24533 0.51332 0.28157 0.51874 0.26377 0.51318 0.21727 0.51358 0.23020 0.51211 0.22538 0.51556 0.25163 0.51509 0.25060 0.51303 0.22987 0.49121 0.17493 0.51121 0.23031</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl S O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.069667 0.248441 -0.436553 -0.202186 -0.084146 -0.394302 -0.412824 -0.368466 -0.385087 0.375556 -0.333897 0.317881 -0.476998 -0.334878 -0.396758 0.524602 -0.365338 -0.408189 -0.230731 -0.370269 -0.245214 -0.236632 -0.222185 -0.117753 -0.242579 0.230963 0.240176 0.221414 0.214494 0.190608 0.208575 0.212792 0.186787 0.205660 0.191747 0.237523 0.205108 0.217488 0.269548 0.256214 0.262513 0.232807 0.234312 0.257105 0.333858 0.258479</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">-9.87680980e-01 1.00527300e-01 4.78561002e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5104 0.2555 1.2164</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8013</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.5793 -147.8970 -166.0804</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.4151 -10.1673 0.5302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.3937 16.2886 -1.8949 21.4151 -10.1673 0.5302</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.9343 80.0370 23.7168 -105.3232 -20.6805 5.0916 -58.2274 18.2165 19.2573 11.3994</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15327.0174 -3596.8033 -1016.0193 1126.3005 -622.8481 435.1412 247.0790 -117.4926 210.7516 -2729.1069 -2519.5582 -805.4880 32.2034 -93.5496 38.8143</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1816.0845547</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.068E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.454E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.7013855,12.1101605,-1.408775,15.9216238,-7.5591127,0.3941882</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H21Cl1N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.987681 0.1005273 0.478561</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.55747145"
                        y3="-3.25461205"
                        z3="1.36788134">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006985 -0.000005485 0.000015378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023725 0.000022583 -0.000062021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019759 0.000052704 -0.000073009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000061177 0.000010462 0.000019542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018677 -0.000017222 0.000037693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000044203 0.000058948 0.000000513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003698 -0.000007454 0.000018016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004418 0.000012889 -0.000055149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009502 -0.000012437 -0.000036036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030942 -0.000058182 -0.000086609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025462 -0.000014532 -0.000003063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003727 0.000065304 0.000050443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000058271 -0.000027014 0.000001529</array>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.7447999999997</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207552</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H21ClN2OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-1.92101"/>
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                        x3="0.07333"
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                        z3="-0.05859"/>
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                        x3="0.38596"
                        y3="1.41511"
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                        x3="1.0253"
                        y3="-1.03953"
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                        id="a14"
                        x3="-6.50294"
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                        id="a15"
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                        z3="-0.60075"/>
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                        z3="-1.82612"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.93999"
                        y3="1.45678"
                        z3="-0.87522"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.06684"
                        y3="-2.21319"
                        z3="1.01031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.69511"
                        y3="-2.33291"
                        z3="-0.6712"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.7107"
                        y3="0.87747"
                        z3="0.76192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.37551"
                        y3="0.86595"
                        z3="-0.90886"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.49361"
                        y3="-2.8370"
                        z3="0.91266"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.17434"
                        y3="-1.33616"
                        z3="1.85462"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.81497"
                        y3="-0.50456"
                        z3="1.15901"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.67611"
                        y3="-2.2355"
                        z3="0.73119"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.66099"
                        y3="-2.07333"
                        z3="-0.17452"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.27588"
                        y3="-1.73329"
                        z3="-1.64532"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.40761"
                        y3="0.0148"
                        z3="-1.26662"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.0800"
                        y3="1.58684"
                        z3="1.71876"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.38966"
                        y3="4.00791"
                        z3="-0.94621"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.71157"
                        y3="-2.73703"
                        z3="1.06842"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.66975"
                        y3="4.02517"
                        z3="2.14628"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.05971"
                        y3="5.26022"
                        z3="0.78536"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.17409"
                        y3="0.84905"
                        z3="-1.4089"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.10428"
                        y3="-1.99829"
                        z3="-0.11284"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.46453"
                        y3="-0.94992"
                        z3="-0.20116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
               </bondArray>
               <formula concise="C 20 H 21 Cl 1 N 2 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.7447999999997</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/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,25,23,8,9,6,7,11,14,20,13,16,24,12,10,18,15,1,5,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46ClSONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s10;s3s11;s2s12;s13;s12;s2s16;s15;s16;s17;s19s21;s18;s1s20;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s17;s19;s20;s21;s22;s23;s3;s25;/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-4892.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=000207552-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000207552</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000375 0.000078 0.030104 0.008854</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">-5.383589e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2354.4972314974</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">708</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="5.557471"
                                 y3="-3.254612"
                                 z3="1.367881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.356738"
                                 y3="1.287618"
                                 z3="-1.921012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.906827"
                                 y3="-1.074974"
                                 z3="-0.411908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.309459"
                                 y3="-0.346844"
                                 z3="0.053415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.116222"
                                 y3="-1.070351"
                                 z3="-0.072872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.26718"
                                 y3="0.407748"
                                 z3="-0.801275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.740182"
                                 y3="-1.741857"
                                 z3="0.272402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.687383"
                                 y3="0.342273"
                                 z3="-0.222258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.177194"
                                 y3="-1.781004"
                                 z3="0.826375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.073334"
                                 y3="-0.03754"
                                 z3="-0.058588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.534159"
                                 y3="-1.208647"
                                 z3="0.337719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.385964"
                                 y3="1.415106"
                                 z3="0.133098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.025304"
                                 y3="-1.039529"
                                 z3="-0.149627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.502938"
                                 y3="-0.999211"
                                 z3="-0.845634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.37412"
                                 y3="2.124727"
                                 z3="-0.600753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.49151"
                                 y3="-0.938262"
                                 z3="-0.152433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.335176"
                                 y3="2.134228"
                                 z3="1.131263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.229782"
                                 y3="0.057222"
                                 z3="-0.8625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.616149"
                                 y3="3.497183"
                                 z3="-0.364015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.241509"
                                 y3="-1.952699"
                                 z3="0.518825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.10106"
                                 y3="3.502423"
                                 z3="1.369495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.872648"
                                 y3="4.194994"
                                 z3="0.611973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.641905"
                                 y3="0.063149"
                                 z3="-0.863987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.642927"
                                 y3="-1.938013"
                                 z3="0.488489">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.37145"
                                 y3="-0.941402"
                                 z3="-0.190434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.275591"
                                 y3="-0.025227"
                                 z3="-1.826119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.93999"
                                 y3="1.456775"
                                 z3="-0.875223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.066838"
                                 y3="-2.213191"
                                 z3="1.010306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.695105"
                                 y3="-2.332914"
                                 z3="-0.6712">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.7107"
                                 y3="0.877469"
                                 z3="0.761917">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.375513"
                                 y3="0.865948"
                                 z3="-0.908856">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.493614"
                                 y3="-2.836995"
                                 z3="0.912661">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.174336"
                                 y3="-1.336163"
                                 z3="1.854621">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.814969"
                                 y3="-0.50456"
                                 z3="1.159013">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.676113"
                                 y3="-2.235498"
                                 z3="0.731189">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.660993"
                                 y3="-2.073329"
                                 z3="-0.174517">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.275882"
                                 y3="-1.733292"
                                 z3="-1.645319">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.407607"
                                 y3="0.014801"
                                 z3="-1.266619">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.079999"
                                 y3="1.586843"
                                 z3="1.718762">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.389661"
                                 y3="4.007912"
                                 z3="-0.94621">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.71157"
                                 y3="-2.737027"
                                 z3="1.068416">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.669745"
                                 y3="4.025168"
                                 z3="2.146279">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.059715"
                                 y3="5.260217"
                                 z3="0.785358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.174088"
                                 y3="0.84905"
                                 z3="-1.408897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.104283"
                                 y3="-1.998288"
                                 z3="-0.112836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.464532"
                                 y3="-0.949922"
                                 z3="-0.20116">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 Cl 1 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.7447999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,25,23,8,9,6,7,11,14,20,13,16,24,12,10,18,15,1,5,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46ClSONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s10;s3s11;s2s12;s13;s12;s2s16;s15;s16;s17;s19s21;s18;s1s20;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s17;s19;s20;s21;s22;s23;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.039020 4.844576 3.942846 4.440466 2.099706 2.421833 5.356848 5.877499 4.361869 4.401200 6.795397 6.403555 0.000000 12.305366 9.150084 2.148178 5.428931 2.752492 4.622354 4.924460 3.610180 3.964015 6.760609 2.181249 7.579932 7.485033 1.109020 8.631220 8.929051 7.613088 9.704452 9.554254 9.762806 8.638880 9.557271 11.092148 11.127239 11.764528 4.353447 5.437788 5.866582 4.721438 4.380755 3.303003 3.937313 4.693280 3.096208 2.501944 7.099234 0.000000 12.680408 8.880430 2.041029 5.278673 2.802326 4.184984 5.219127 2.932157 4.247483 6.592774 2.198553 7.076204 7.589957 1.102060 8.090145 9.019092 6.864126 9.645951 8.793312 10.008212 7.673665 8.602629 11.056951 11.358177 11.866705 4.169916 4.710847 6.218694 5.298487 3.483168 2.232006 4.623133 4.692684 2.550421 3.096799 7.451046 1.793487 0.000000 8.223066 5.014843 7.630898 2.562260 4.414667 3.024938 3.688908 3.480656 4.066568 2.669788 5.437057 2.166304 3.849806 6.532386 3.419381 4.757437 1.095238 5.251368 3.905966 5.713461 2.179393 3.440968 6.460064 6.833013 7.187367 4.073621 2.735920 3.865533 4.631929 2.887794 4.276035 5.103497 3.598426 5.206460 6.058866 4.473524 7.024068 6.306126 0.000000 8.254350 2.889865 11.495167 5.800572 8.299276 5.887984 7.183346 7.133826 8.224566 4.745411 9.573290 3.449978 5.288920 10.205867 2.167268 5.010498 3.905294 4.039896 1.094585 6.196842 3.438270 2.182719 4.543184 6.518404 5.827347 6.229368 5.025855 7.380885 7.547650 7.066242 7.459284 9.215263 8.207427 9.597412 10.336854 6.369089 10.418340 9.666412 5.000219 0.000000 2.908045 5.025968 10.849154 4.786635 7.120329 6.178455 4.630561 7.217654 5.970771 3.939246 8.417952 4.850100 2.684888 9.570306 5.311455 2.185052 5.745932 3.435813 6.489775 1.094557 6.850713 7.186299 3.911695 2.169073 3.447308 6.372124 6.557646 3.814990 4.754824 7.375912 8.192544 6.207943 6.101182 8.814419 8.409428 2.488020 9.441723 9.807361 5.787469 7.046740 0.000000 9.611416 5.761652 9.215808 4.889152 6.539660 4.932099 6.157583 5.317878 6.460734 4.681795 7.370633 3.461191 5.813392 8.259665 3.916024 6.317693 2.172061 6.324844 3.435936 7.326760 1.095472 2.182181 7.278250 8.156732 8.162296 5.896133 4.164089 6.353365 7.029563 4.590411 5.748673 7.522322 5.924687 6.925782 8.140156 6.659476 8.886217 7.788066 2.509284 4.350144 7.636908 0.000000 9.647355 4.978780 11.043866 6.130894 8.222103 6.093611 7.558544 6.909154 8.217778 5.454486 9.248014 3.957810 6.368845 9.951598 3.442594 6.430446 3.440520 5.873311 2.176917 7.540386 2.185968 1.095334 6.523951 8.046245 7.615990 6.773477 5.120735 7.773330 8.207694 6.478108 7.191778 9.290525 7.910925 8.979619 10.077701 7.406837 10.422492 9.353390 4.352390 2.517012 8.170964 2.523586 0.000000 4.969660 2.896906 13.259193 6.753140 9.580132 7.479066 7.572760 8.954921 9.036456 5.350427 11.043158 5.062045 4.729154 11.835805 4.089035 3.459684 6.201297 2.169301 4.556678 3.911620 6.525874 5.812198 1.094434 3.413199 2.174700 7.512400 7.159905 7.360640 7.606241 9.146185 9.562699 9.700805 9.226152 11.365993 11.481344 5.516522 11.739940 11.612574 7.031372 4.236216 5.006099 7.541710 6.418817 0.000000 13.799072 11.113039 0.990425 6.994608 4.094789 6.350963 6.380905 4.999920 5.020511 8.409572 2.726182 9.154017 9.179866 2.024711 10.347823 10.648758 8.887322 11.543316 11.169158 11.363453 9.823783 10.930113 12.933641 12.761528 13.517337 6.387641 7.107545 7.129745 6.442151 5.323415 4.768776 4.797222 5.349175 3.014927 2.581600 8.765814 2.400370 2.874448 8.096202 12.119893 10.905217 9.831479 11.724824 13.641930 0.000000 2.931935 4.983819 14.373448 7.801503 10.582217 8.856986 8.256437 10.233845 9.731876 6.457568 12.013572 6.531009 5.440210 12.983569 5.960322 3.973338 7.584416 3.451857 6.581040 3.451350 8.086862 7.642023 2.188063 2.184075 1.093168 8.937858 8.768269 7.732078 8.289347 10.382785 11.013846 10.196387 9.863224 12.362628 12.244070 5.911330 12.845910 12.952137 8.187871 6.460634 4.346296 9.008879 8.291628 2.521939 14.606753 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H21ClN2OS</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="5.529258"
                                 y3="-3.136028"
                                 z3="0.831699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.13204"
                                 y3="1.722679"
                                 z3="-1.726668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.026737"
                                 y3="-1.119737"
                                 z3="-0.341058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.440505"
                                 y3="-0.273371"
                                 z3="0.079858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.230168"
                                 y3="-1.05294"
                                 z3="-0.085604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.438335"
                                 y3="0.564095"
                                 z3="-0.641335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.82984"
                                 y3="-1.697061"
                                 z3="0.112468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.841418"
                                 y3="0.378525"
                                 z3="-0.04682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.251022"
                                 y3="-1.853592"
                                 z3="0.686196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.069307"
                                 y3="0.088067"
                                 z3="-0.017658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.633356"
                                 y3="-1.287295"
                                 z3="0.332006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.210851"
                                 y3="1.508744"
                                 z3="0.366854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.905346"
                                 y3="-0.863976"
                                 z3="-0.26702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.636573"
                                 y3="-0.944503"
                                 z3="-0.789944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.161832"
                                 y3="2.34097"
                                 z3="-0.282444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.367956"
                                 y3="-0.721169"
                                 z3="-0.28704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.503122"
                                 y3="2.062196"
                                 z3="1.470233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.062513"
                                 y3="0.383597"
                                 z3="-0.867826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.374612"
                                 y3="3.67401"
                                 z3="0.137063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.160226"
                                 y3="-1.796544"
                                 z3="0.220942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.298103"
                                 y3="3.390584"
                                 z3="1.890798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.638279"
                                 y3="4.208782"
                                 z3="1.216007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.473541"
                                 y3="0.430279"
                                 z3="-0.898604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.559609"
                                 y3="-1.737517"
                                 z3="0.163043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.245176"
                                 y3="-0.636213"
                                 z3="-0.386543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.46142"
                                 y3="0.276634"
                                 z3="-1.715894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.139993"
                                 y3="1.62226"
                                 z3="-0.576098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.126367"
                                 y3="-2.246158"
                                 z3="0.763367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.793395"
                                 y3="-2.150699"
                                 z3="-0.904709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.853672"
                                 y3="0.771887"
                                 z3="1.00232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.559715"
                                 y3="0.971935"
                                 z3="-0.639348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.538114"
                                 y3="-2.920046"
                                 z3="0.631979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.233704"
                                 y3="-1.555013"
                                 z3="1.765886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.911339"
                                 y3="-0.711656"
                                 z3="1.248784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.739125"
                                 y3="-2.362274"
                                 z3="0.582254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.567036"
                                 y3="-1.894495"
                                 z3="-0.427215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.411001"
                                 y3="-1.554364"
                                 z3="-1.688338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.57776"
                                 y3="0.120222"
                                 z3="-1.06822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.218742"
                                 y3="1.417781"
                                 z3="1.991926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.119972"
                                 y3="4.282229"
                                 z3="-0.385072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.66445"
                                 y3="-2.664125"
                                 z3="0.667668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.860265"
                                 y3="3.784556"
                                 z3="2.744506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.802386"
                                 y3="5.244819"
                                 z3="1.531367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.971638"
                                 y3="1.298836"
                                 z3="-1.340526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.192986"
                                 y3="-2.080783"
                                 z3="-0.168736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.337505"
                                 y3="-0.611734"
                                 z3="-0.421665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 Cl 1 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.7447999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,25,23,8,9,6,7,11,14,20,13,16,24,12,10,18,15,1,5,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46ClSONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s10;s3s11;s2s12;s13;s12;s2s16;s15;s16;s17;s19s21;s18;s1s20;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s17;s19;s20;s21;s22;s23;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2902295 0.0889023 0.0737342</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= 20100 NPrTT= 100267 LenC2= 16311 LenP2D= 49773.</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= 308 RedAO= T EigKep= 4.89D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 285 286 286 286 287 MxSgAt= 46 MxSgA2= 46.</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">-1815.72143454268</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1815.79695251099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075517968313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.02504854701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228096036013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.01854230402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006506242991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.07441465925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055872355231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08402334092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009608681676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08420549856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182157636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08429172041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086221854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08429981987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008099452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08447374509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173925228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08448286681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009121712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08447906663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003800177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08448366396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004597329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08448376819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08448376941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08448376961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08448376965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.08448376965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1816.08448377</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.808857965506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.976037822203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.996598141430e+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=      307438 IEndB=      307438 NGot=   939524096 MDV=   939328471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328471 LenY=   939233166</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523324 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 8.15D+02 1.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.14D+02 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 9.32D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 5.21D-04 2.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.41D-07 2.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.57D-11 2.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 3.42D-15 7.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.17D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 141 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 277.82 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">371.137 -30.046 287.380 -21.242 -3.166 174.931</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">623.096 -67.078 548.134 -67.570 -16.390 340.098</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">PT6688.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-13T15:22:20.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-100.69932 -88.08974 -18.76402 -14.02397 -14.00377 -9.96619 -9.95414 -9.94622 -9.94437 -9.94046 -9.93744 -9.93405 -9.93389 -9.93293 -9.93156 -9.93085 -9.92963 -9.91940 -9.91894 -9.91835 -9.91786 -9.91759 -9.91665 -9.91572 -9.90243 -9.17834 -7.69110 -7.00405 -6.99040 -6.99009 -5.71441 -5.70980 -5.69971 -0.92959 -0.88308 -0.84562 -0.81181 -0.79562 -0.76885 -0.73030 -0.72105 -0.71033 -0.70075 -0.68690 -0.67750 -0.66254 -0.62766 -0.61981 -0.59525 -0.58221 -0.55914 -0.55666 -0.54954 -0.52763 -0.52025 -0.49541 -0.48000 -0.45707 -0.45472 -0.44928 -0.43717 -0.43460 -0.42670 -0.42364 -0.41908 -0.41406 -0.40583 -0.40060 -0.39335 -0.38569 -0.38408 -0.37940 -0.36800 -0.36370 -0.35252 -0.35192 -0.34771 -0.34139 -0.33470 -0.32921 -0.32333 -0.32094 -0.31621 -0.31556 -0.30546 -0.30369 -0.28185 -0.27738 -0.27519 -0.26601 -0.24363 -0.24155 -0.22708 -0.22443 -0.22330 -0.19508 -0.18031 -0.17359</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.07604 -0.05252 -0.04740 -0.04427 -0.01350 0.00526 0.02180 0.02793 0.03428 0.06204 0.07252 0.07982 0.08322 0.09420 0.09717 0.10013 0.10773 0.11254 0.12114 0.12226 0.12574 0.12765 0.13109 0.13722 0.13824 0.14133 0.14478 0.15063 0.15238 0.15771 0.16201 0.16843 0.17015 0.17972 0.18202 0.18917 0.19393 0.19573 0.20097 0.20650 0.20832 0.21433 0.21911 0.22043 0.22352 0.23375 0.24012 0.24639 0.25899 0.26262 0.26919 0.27959 0.28056 0.28960 0.29039 0.29433 0.30489 0.30997 0.31631 0.32275 0.32699 0.32965 0.33402 0.33637 0.33719 0.34329 0.35055 0.35516 0.35695 0.36244 0.36428 0.36619 0.37105 0.37775 0.38039 0.39027 0.39327 0.39576 0.39803 0.40398 0.40960 0.41247 0.41796 0.42159 0.42682 0.43244 0.43773 0.44301 0.44838 0.45513 0.45922 0.47243 0.48648 0.49707 0.50428 0.50833 0.51769 0.53205 0.53556 0.54632 0.55713 0.56492 0.57409 0.58072 0.59524 0.59986 0.60534 0.61246 0.61687 0.62370 0.63284 0.65503 0.65814 0.67301 0.67619 0.68591 0.69544 0.70371 0.71694 0.74597 0.75588 0.75678 0.76605 0.78324 0.79439 0.80748 0.81924 0.83402 0.84344 0.84576 0.87683 0.88265 0.89363 0.89863 0.91152 0.92128 0.92502 0.93758 0.94669 0.95382 0.96833 0.97274 0.99074 1.00197 1.00596 1.01123 1.02078 1.04295 1.05186 1.05808 1.08192 1.09378 1.10151 1.10603 1.11743 1.12172 1.13425 1.15452 1.16041 1.16756 1.17361 1.18995 1.21076 1.22618 1.24871 1.25950 1.28809 1.30629 1.32207 1.32995 1.42068 1.42925 1.49000 1.51352 1.54102 1.56744 1.63889 5.15108 5.18996 5.25515 5.87929 5.91098 5.91544 7.52059 8.81623 22.26553 22.40226 22.47957 22.49581 22.53063 22.54427 22.56229 22.56342 22.58349 22.59629 22.60905 22.63423 22.65836 22.66712 22.67591 22.68129 22.70199 22.75835 22.77798 22.78902 31.52615 31.56245 41.47259 191.78568 217.71814</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl S O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.069684 0.248669 -0.436573 -0.201997 -0.084234 -0.394565 -0.412835 -0.368385 -0.385000 0.375140 -0.333723 0.318464 -0.477028 -0.334863 -0.396829 0.524485 -0.365559 -0.408432 -0.230678 -0.370211 -0.245231 -0.236653 -0.222170 -0.117664 -0.242616 0.231082 0.240203 0.221392 0.214458 0.190622 0.208533 0.212765 0.186799 0.205652 0.191692 0.237548 0.205105 0.217456 0.269597 0.256181 0.262514 0.232782 0.234302 0.257136 0.333855 0.258497</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl S O N N 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="25">-0.069684 0.248669 -0.102718 -0.201997 -0.084234 0.076720 0.023015 0.030770 0.014564 0.375140 0.063621 0.318464 -0.239480 0.087698 -0.396829 0.524485 -0.095962 -0.408432 0.025503 -0.107697 -0.012449 -0.002351 0.034967 -0.117664 0.015880</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">-9.77624616e-01 4.99595462e-03 5.08706579e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.71136653e+02 -3.00458137e+01 2.87380059e+02 -2.12423777e+01 -3.16569692e+00 1.74930816e+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">-10.6452 -3.9739 -1.8297 -0.0008 -0.0004 0.0017 19.7214 27.8726 44.5682</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">19.4829 27.7941 44.5563 47.1112 66.9348 74.7312 86.7178 90.6379 108.7202 139.9794 159.7169 182.0393 196.8630 228.2949 241.0311 263.1234 269.6166 287.8065 300.2617 316.3600 322.0032 331.6484 349.9920 357.3608 367.6958 403.7398 406.8243 423.6896 447.8709 460.6741 477.1351 488.6792 531.2367 548.7172 558.7323 594.0452 605.9807 631.5180 658.9150 668.2316 700.5140 711.7563 743.5692 751.9063 774.0264 775.1949 803.3828 807.5367 812.0151 839.0579 853.6181 881.2076 885.5847 920.1958 942.9805 945.7843 962.3697 972.4792 993.6262 1002.0450 1018.5913 1026.2144 1035.6832 1042.5264 1051.2375 1056.8798 1061.9519 1080.6505 1092.9617 1118.4054 1124.6378 1128.1986 1137.4932 1140.6336 1163.1562 1170.8694 1197.4719 1218.6936 1225.8713 1234.9241 1250.1042 1251.2124 1269.6666 1277.5088 1294.8969 1302.4592 1327.5249 1339.4381 1345.8557 1359.3258 1362.2551 1365.4982 1372.4013 1378.7137 1383.9684 1389.6655 1398.2410 1418.3213 1452.7577 1454.0529 1457.8542 1460.7627 1462.8703 1468.1984 1471.1415 1482.5022 1544.1595 1562.5882 1584.4542 1595.0933 1608.2586 2850.2216 2858.2747 2890.3608 2917.7997 2939.1103 2984.6779 3003.9383 3033.8383 3048.9158 3051.2856 3084.1913 3085.0147 3123.0945 3129.0233 3140.8981 3150.7630 3152.6739 3154.3738 3167.3272 3178.1235 3563.6074</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.8744 6.0321 6.4521 2.3546 3.6732 3.6381 4.2687 5.1487 4.5229 5.8535 5.7511 4.8966 4.2224 3.3963 6.0567 2.8186 5.9020 3.1512 4.0700 1.2972 2.6887 4.1306 6.4786 4.1208 4.4045 2.6841 3.5691 4.7864 3.9471 3.2823 3.0522 4.5747 6.0447 5.2063 4.2353 5.4804 2.9795 3.7193 4.0910 4.9203 5.9121 4.0736 4.1877 3.4247 1.4337 3.2312 1.3549 1.4883 1.3632 2.7320 1.8659 1.5682 1.4078 4.0691 2.6019 1.3575 1.4201 3.2973 1.3368 2.4929 5.0153 3.4431 3.8483 2.2830 1.9468 1.6878 2.6987 2.1035 2.0842 1.7963 1.8289 1.4925 2.1933 2.6123 2.6265 1.0620 1.1589 1.8217 1.8170 1.8973 1.4447 1.5648 1.3142 1.2580 1.4245 1.2641 1.8178 1.2851 1.3197 2.6981 1.4798 3.7667 1.7972 1.3794 3.7462 1.9769 1.3996 2.1787 2.6571 1.0809 1.1315 1.2449 1.5480 1.2541 1.1015 1.0888 6.7185 6.4081 7.8335 6.6317 7.0005 1.0711 1.0696 1.0677 1.0678 1.0699 1.0668 1.0897 1.0894 1.0915 1.0893 1.0928 1.0980 1.0862 1.0853 1.0893 1.0893 1.0946 1.0920 1.1007 1.0967 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0013 0.0027 0.0075 0.0031 0.0097 0.0120 0.0189 0.0249 0.0315 0.0676 0.0864 0.0956 0.0964 0.1043 0.2073 0.1150 0.2528 0.1538 0.2162 0.0765 0.1643 0.2677 0.4676 0.3101 0.3509 0.2578 0.3480 0.5062 0.4665 0.4104 0.4094 0.6437 1.0051 0.9236 0.7790 1.1395 0.6446 0.8740 1.0465 1.2945 1.7093 1.2159 1.3642 1.1408 0.5061 1.1440 0.5152 0.5718 0.5296 1.1332 0.8011 0.7175 0.6505 2.0301 1.3632 0.7155 0.7749 1.8373 0.7776 1.4748 3.0658 2.1364 2.4321 1.4620 1.2676 1.1108 1.7932 1.4473 1.4669 1.3238 1.3629 1.1193 1.6721 2.0025 2.0937 0.8578 0.9791 1.5941 1.6088 1.7048 1.3302 1.4434 1.2483 1.2097 1.4073 1.2634 1.8874 1.3584 1.4084 2.9373 1.6180 4.1381 1.9943 1.5449 4.2276 2.2494 1.6122 2.5823 3.3041 1.3464 1.4168 1.5651 1.9518 1.5928 1.4046 1.4099 9.4386 9.2186 11.5868 9.9414 10.6681 5.1269 5.1486 5.2554 5.3560 5.4453 5.5994 5.7934 5.9077 5.9779 5.9751 6.1243 6.1572 6.2423 6.2604 6.3317 6.3712 6.4100 6.4018 6.5058 6.5265 7.9783</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.6142 0.4939 0.7509 5.6214 1.5751 1.7438 0.7201 0.4868 2.0121 0.0408 2.8396 6.1782 2.1095 3.0353 4.0894 0.3222 0.9060 8.0854 1.4050 138.2979 11.9261 4.9993 9.7915 15.8677 11.9601 4.1584 8.1410 2.3743 0.6327 14.4185 8.0083 8.6638 5.0887 6.3514 4.8968 0.8074 1.2809 8.6994 11.8143 0.3634 23.0750 3.8368 1.7629 6.6218 59.6985 13.3280 15.0564 16.5320 47.2472 42.8251 13.7667 19.4518 7.6135 21.4978 22.6481 0.2550 15.4766 110.7282 1.4866 103.7063 27.9338 20.7548 7.4474 1.8373 5.6890 1.1487 13.1643 33.9186 0.3396 31.6776 48.9526 7.0342 1.1860 56.0132 14.1579 0.9172 25.5891 58.8293 55.5195 32.5503 18.5406 3.0081 19.3415 22.5373 15.3809 17.6650 0.4493 8.2647 12.0341 5.0505 38.6611 30.8996 16.0180 3.2179 18.7700 60.8133 6.0803 11.9307 72.7277 0.8738 11.6791 55.0666 4.9152 6.5661 0.9966 9.3022 25.0518 6.2047 101.6400 1.5721 200.9606 44.5929 78.3437 103.2583 54.6217 69.9810 58.1678 23.9558 46.1009 35.8863 30.2471 1.3805 51.4804 17.5516 0.4416 5.3284 2.3954 16.0665 1.7260 28.2419 2.5121 8.5754</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="2.124727"
                        z3="-0.600753"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.49151"
                        y3="-0.938262"
                        z3="-0.152433"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.335176"
                        y3="2.134228"
                        z3="1.131263"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.229782"
                        y3="0.057222"
                        z3="-0.8625"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.616149"
                        y3="3.497183"
                        z3="-0.364015"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.241509"
                        y3="-1.952699"
                        z3="0.518825"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.10106"
                        y3="3.502423"
                        z3="1.369495"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.872648"
                        y3="4.194994"
                        z3="0.611973"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.641905"
                        y3="0.063149"
                        z3="-0.863987"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.642927"
                        y3="-1.938013"
                        z3="0.488489"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.37145"
                        y3="-0.941402"
                        z3="-0.190434"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.275591"
                        y3="-0.025227"
                        z3="-1.826119"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.93999"
                        y3="1.456775"
                        z3="-0.875223"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.066838"
                        y3="-2.213191"
                        z3="1.010306"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.695105"
                        y3="-2.332914"
                        z3="-0.6712"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.7107"
                        y3="0.877469"
                        z3="0.761917"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.375513"
                        y3="0.865948"
                        z3="-0.908856"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.493614"
                        y3="-2.836995"
                        z3="0.912661"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.174336"
                        y3="-1.336163"
                        z3="1.854621"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.814969"
                        y3="-0.50456"
                        z3="1.159013"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.676113"
                        y3="-2.235498"
                        z3="0.731189"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.660993"
                        y3="-2.073329"
                        z3="-0.174517"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.275882"
                        y3="-1.733292"
                        z3="-1.645319"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.407607"
                        y3="0.014801"
                        z3="-1.266619"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.079999"
                        y3="1.586843"
                        z3="1.718762"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.389661"
                        y3="4.007912"
                        z3="-0.94621"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.71157"
                        y3="-2.737027"
                        z3="1.068416"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.669745"
                        y3="4.025168"
                        z3="2.146279"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.059715"
                        y3="5.260217"
                        z3="0.785358"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.174088"
                        y3="0.84905"
                        z3="-1.408897"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.104283"
                        y3="-1.998288"
                        z3="-0.112836"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.464532"
                        y3="-0.949922"
                        z3="-0.20116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.7447999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H21ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13-14,24H,7-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,25,23,8,9,6,7,11,14,20,13,16,24,12,10,18,15,1,5,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46ClSONNCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s10;s3s11;s2s12;s13;s12;s2s16;s15;s16;s17;s19s21;s18;s1s20;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s17;s19;s20;s21;s22;s23;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
