<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209617</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.66653"
                        y3="-2.91247"
                        z3="1.58263"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.42829"
                        y3="1.60321"
                        z3="-2.01599"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39489"
                        y3="2.52434"
                        z3="-1.91874"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.96396"
                        y3="0.66979"
                        z3="1.59377"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.99447"
                        y3="-0.32143"
                        z3="0.5015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4851"
                        y3="-0.49984"
                        z3="0.76781"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25091"
                        y3="1.09974"
                        z3="2.36362"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.49339"
                        y3="0.59165"
                        z3="1.58524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.50367"
                        y3="1.79067"
                        z3="0.7525"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.24894"
                        y3="0.20712"
                        z3="-0.87899"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64678"
                        y3="-1.75729"
                        z3="1.55724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.69528"
                        y3="1.33079"
                        z3="-0.04212"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.72763"
                        y3="0.31708"
                        z3="-1.13543"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.70338"
                        y3="-2.21937"
                        z3="2.27879"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.46692"
                        y3="-3.52535"
                        z3="2.85508"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.64177"
                        y3="1.26771"
                        z3="-1.45203"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.28407"
                        y3="1.49777"
                        z3="-1.67336"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.89062"
                        y3="0.95806"
                        z3="0.57914"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.59781"
                        y3="-0.74483"
                        z3="-0.86928"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.23923"
                        y3="-4.03339"
                        z3="2.5645"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.73906"
                        y3="0.87821"
                        z3="-2.22842"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.65114"
                        y3="1.6282"
                        z3="-1.94593"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.99866"
                        y3="0.55796"
                        z3="-0.1792"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.96947"
                        y3="-0.63405"
                        z3="-1.13184"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.92304"
                        y3="0.52331"
                        z3="-1.57345"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.49121"
                        y3="0.5450"
                        z3="-1.6681"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.07232"
                        y3="-0.59286"
                        z3="-0.18574"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.18341"
                        y3="0.60881"
                        z3="3.3591"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.28163"
                        y3="2.18819"
                        z3="2.53836"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.10367"
                        y3="1.42497"
                        z3="1.1911"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.15224"
                        y3="-0.01606"
                        z3="2.2402"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.73524"
                        y3="2.23266"
                        z3="0.07306"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.81711"
                        y3="2.60252"
                        z3="1.4499"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.73965"
                        y3="1.1837"
                        z3="-1.07588"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.81211"
                        y3="-0.52306"
                        z3="-1.60141"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.62927"
                        y3="-1.68106"
                        z3="2.42712"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.21871"
                        y3="-4.01955"
                        z3="3.45374"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.94905"
                        y3="0.97381"
                        z3="1.66966"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.19234"
                        y3="-1.66622"
                        z3="-0.44125"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.18338"
                        y3="-4.97519"
                        z3="2.86186"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.67588"
                        y3="0.84571"
                        z3="-3.31069"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.05295"
                        y3="2.54542"
                        z3="-2.36167"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.9199"
                        y3="0.27157"
                        z3="0.32337"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.62753"
                        y3="-1.47252"
                        z3="-0.91529"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.78873"
                        y3="0.21494"
                        z3="-2.1593"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.55818"
                        y3="0.62665"
                        z3="-1.87262"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.46091"
                        y3="1.58533"
                        z3="-3.00333"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.84804"
                        y3="3.32087"
                        z3="-2.28594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.30189999999976</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/C21H22N2O2S/c24-18-8-3-1-6-16(18)14-22-11-12-23(21(22)20-10-5-13-26-20)15-17-7-2-4-9-19(17)25/h1-10,13,21,24-25H,11-12,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,15,18,19,21,22,14,7,8,20,9,10,12,13,16,17,11,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:48SOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s1s6;s9;s10;s11;s14;s2s12;s3s13;s12;s13;s1s15;s16;s17;s18;s19;s21s23;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2;s3;/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-15126.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=000209617.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">000209617</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">11 20 16 47 17 48 6 7 9 6 8 10 11 27 8 28 29 30 31 12 32 33 13 34 35 14 16 18 17 19 15 36 20 37 21 22 23 38 24 39 40 25 41 26 42 25 43 26 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7493 1.7438 1.3795 0.988 1.3801 0.9872 1.5098 1.5011 1.5018 1.5139 1.5024 1.5 1.4935 1.1237 1.5517 1.112 1.1028 1.1055 1.1101 1.5043 1.1169 1.1152 1.5048 1.1189 1.1162 1.3604 1.4123 1.3978 1.4117 1.3985 1.4469 1.0812 1.3601 1.0807 1.3995 1.4001 1.401 1.0922 1.4009 1.0939 1.0742 1.3988 1.0846 1.3987 1.0842 1.3967 1.0878 1.3964 1.0876 1.0898 1.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">11 16 17 6 6 7 6 6 8 4 4 4 5 5 11 4 4 4 8 8 28 5 5 5 7 7 30 4 4 4 12 12 32 5 5 5 13 13 34 1 1 6 9 9 16 10 10 17 11 11 15 14 14 20 2 2 12 3 3 13 12 12 23 13 13 24 1 1 15 16 16 25 17 17 26 18 18 25 19 19 26 21 21 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">20 47 48 7 9 9 8 10 10 5 11 27 11 27 27 8 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 6 14 14 16 18 18 17 19 19 15 36 36 20 37 37 12 21 21 13 22 22 23 38 38 24 39 39 15 40 40 25 41 41 26 42 42 25 43 43 26 44 44 23 45 45 24 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">92.4475 112.0284 111.7496 104.2262 112.6885 111.3677 105.6219 111.6682 113.1658 108.3558 109.1924 111.2598 107.338 111.7906 108.7998 107.2764 106.471 112.7361 110.6776 112.3558 107.1919 107.1544 112.598 106.8563 111.9651 111.009 107.1784 110.6349 112.8844 107.0995 110.1596 109.2837 106.6009 110.4448 113.0978 107.3832 110.7033 108.7885 106.1971 118.8428 110.5558 130.5754 120.7287 121.6123 117.6584 120.8882 121.5694 117.5371 113.0113 124.6642 122.3225 113.5522 121.3129 125.1349 115.5035 122.0447 122.4485 115.8426 121.6808 122.4766 120.7914 119.0581 120.1484 120.8985 118.9093 120.1896 110.4286 121.0017 128.5694 118.3266 121.0809 120.5917 118.4021 121.0187 120.5792 120.3032 119.6631 120.0335 120.3023 119.6116 120.086 120.4588 119.4997 120.0412 120.3829 119.5312 120.0859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">20 20 11 11 47 47 48 48 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 4 4 5 5 27 27 4 4 4 28 28 28 29 29 29 4 4 32 32 33 33 5 5 34 34 35 35 1 1 6 6 9 9 18 18 9 9 16 16 10 10 19 19 10 10 17 17 11 11 36 36 14 14 37 37 2 2 12 12 3 3 13 13 12 12 38 38 13 13 39 39 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">11 11 20 20 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">6 14 15 40 12 21 13 22 5 11 27 5 11 27 8 28 29 8 28 29 12 32 33 12 32 33 4 11 27 4 11 27 7 30 31 7 30 31 13 34 35 13 34 35 1 14 1 14 1 14 5 30 31 5 30 31 5 30 31 16 18 16 18 16 18 17 19 17 19 17 19 15 36 15 36 2 21 2 21 23 38 23 38 3 22 3 22 24 39 24 39 20 37 20 37 1 40 1 40 25 41 25 41 26 42 26 42 25 43 25 43 26 44 26 44 23 45 23 45 24 46 24 46 21 45 21 45 22 46 22 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-177.7153 0.6251 -0.6061 179.5931 -177.1584 3.4782 179.5203 -0.5567 -28.0587 88.554 -151.3414 92.8317 -150.5556 -30.4511 22.5185 -96.0085 146.7278 -99.2498 142.2232 24.9595 61.6127 -62.3514 -179.3715 178.3302 54.3661 -62.654 22.4281 -95.3752 145.39 -100.9825 141.2142 21.9794 -7.8269 -131.3648 111.2235 114.6299 -8.9079 -126.3197 -177.5382 57.7698 -59.0562 63.4375 -61.2545 -178.0805 -134.8261 47.2198 -17.5685 164.4775 103.5681 -74.386 -9.3204 114.6059 -125.6561 106.4492 -129.6245 -9.8865 -133.7609 -9.8346 109.9033 -114.3898 65.9025 11.1241 -168.5836 127.9248 -51.7829 -131.5118 49.3529 -5.4636 175.4012 110.8675 -68.2677 -0.486 178.996 177.6001 -2.9179 2.3132 -178.3262 -177.9678 1.3928 178.7083 -1.827 -1.0081 178.4566 1.0137 -178.9086 -179.8172 0.2605 179.0511 -1.5454 -0.112 179.2915 0.0305 -179.9315 -179.4653 0.5727 0.4412 -179.7772 -179.5985 0.1831 178.4659 -1.2073 -0.8532 179.4736 179.8749 -0.0782 -0.2073 179.8397 0.1255 179.9936 -179.3334 0.5347 -0.0823 179.9025 -179.4782 0.5066 -0.0865 -179.8705 179.5884 -0.1956 0.0027 -179.9719 179.9559 -0.0186 0.4436 -179.7736 -179.4241 0.3588 0.1392 -179.8864 -179.8455 0.1289</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">279</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20910 NPrTT= 105722 LenC2= 18040 LenP2D= 55494.</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= 312 RedAO= T EigKep= 6.57D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 16 out of a maximum of 279</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="138">0.00136 0.00181 0.00362 0.00425 0.00447 0.00587 0.00987 0.01477 0.01492 0.01580 0.01667 0.01804 0.01867 0.01928 0.01998 0.02009 0.02018 0.02027 0.02084 0.02094 0.02097 0.02099 0.02100 0.02106 0.02107 0.02111 0.02114 0.02120 0.02124 0.02158 0.02206 0.02281 0.02753 0.02910 0.03353 0.04463 0.04655 0.04951 0.05307 0.05586 0.05853 0.06001 0.06367 0.06467 0.06966 0.07170 0.07492 0.08212 0.08453 0.09706 0.10092 0.10192 0.11682 0.13236 0.13523 0.14757 0.15605 0.15873 0.15953 0.15979 0.15999 0.15999 0.16000 0.16001 0.16003 0.16009 0.16018 0.16053 0.16312 0.16785 0.19403 0.20742 0.21987 0.22013 0.22086 0.22280 0.22513 0.22541 0.23763 0.24078 0.24379 0.24503 0.24931 0.25060 0.25148 0.25334 0.26079 0.27480 0.27890 0.28315 0.30139 0.30374 0.31280 0.31344 0.31703 0.31751 0.31886 0.31976 0.32039 0.32116 0.32386 0.32547 0.32717 0.33190 0.33401 0.33836 0.34007 0.34438 0.34571 0.34842 0.34890 0.35075 0.35105 0.35360 0.35471 0.35839 0.35886 0.36265 0.36703 0.37966 0.41197 0.41568 0.41753 0.42213 0.44704 0.44905 0.45573 0.45727 0.45822 0.45920 0.46007 0.46632 0.48645 0.49197 0.49348 0.49923 0.50174 0.52790</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.71054543D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147436 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</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">0.000036 0.000006 0.007824 0.001474</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">-1.227729e-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="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">11 20 16 47 17 48 6 7 9 6 8 10 11 27 8 28 29 30 31 12 32 33 13 34 35 14 16 18 17 19 15 36 20 37 21 22 23 38 24 39 40 25 41 26 42 25 43 26 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.808 1.7979 1.4122 0.9889 1.415 0.9893 1.4969 1.497 1.5017 1.5079 1.4943 1.4775 1.5172 1.1073 1.5649 1.1039 1.102 1.1122 1.1051 1.5211 1.1095 1.1074 1.5269 1.1157 1.1078 1.386 1.4194 1.4156 1.4197 1.413 1.4446 1.0919 1.3859 1.0934 1.4159 1.4136 1.4121 1.0956 1.4143 1.095 1.0889 1.4114 1.0982 1.4131 1.0986 1.4143 1.0949 1.4127 1.0952 1.0955 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">11 16 17 6 6 7 6 6 8 4 4 4 5 5 11 4 4 4 8 8 28 5 5 5 7 7 30 4 4 4 12 12 32 5 5 5 13 13 34 1 1 6 9 9 16 10 10 17 11 11 15 14 14 20 2 2 12 3 3 13 12 12 23 13 13 24 1 1 15 16 16 25 17 17 26 18 18 25 19 19 26 21 21 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">20 47 48 7 9 9 8 10 10 5 11 27 11 27 27 8 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 6 14 14 16 18 18 17 19 19 15 36 36 20 37 37 12 21 21 13 22 22 23 38 38 24 39 39 15 40 40 25 41 41 26 42 42 25 43 43 26 44 44 23 45 45 24 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">90.1379 110.8593 110.2803 101.647 111.9327 112.3233 107.257 117.3514 115.4951 107.1453 109.817 108.9913 111.4994 109.865 109.4679 105.3145 108.3339 110.9401 110.1233 113.1976 108.8039 103.794 110.2359 112.069 111.3497 111.613 107.8044 111.5508 113.0647 106.2143 109.2132 109.3995 107.2208 112.9029 112.4257 108.3712 108.4983 108.5219 105.8154 119.6617 111.033 129.1808 121.2213 120.9294 117.8448 119.8894 122.3347 117.7704 113.8643 121.6961 124.4345 113.2696 123.6023 123.1275 116.9382 121.7545 121.3073 116.591 121.8632 121.5441 121.6156 117.6406 120.7377 121.4772 117.416 121.1046 111.6933 119.2146 129.0847 119.6692 120.1634 120.1674 119.5964 120.1703 120.2329 119.5666 120.2246 120.2085 119.8026 119.9931 120.2044 119.9962 119.6015 120.4022 119.8074 119.6733 120.5192</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">20 20 11 11 47 47 48 48 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 4 4 5 5 27 27 4 4 4 28 28 28 29 29 29 4 4 32 32 33 33 5 5 34 34 35 35 1 1 6 6 9 9 18 18 9 9 16 16 10 10 19 19 10 10 17 17 11 11 36 36 14 14 37 37 2 2 12 12 3 3 13 13 12 12 38 38 13 13 39 39 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">11 11 20 20 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">6 14 15 40 12 21 13 22 5 11 27 5 11 27 8 28 29 8 28 29 12 32 33 12 32 33 4 11 27 4 11 27 7 30 31 7 30 31 13 34 35 13 34 35 1 14 1 14 1 14 5 30 31 5 30 31 5 30 31 16 18 16 18 16 18 17 19 17 19 17 19 15 36 15 36 2 21 2 21 23 38 23 38 3 22 3 22 24 39 24 39 20 37 20 37 1 40 1 40 25 41 25 41 26 42 26 42 25 43 25 43 26 44 26 44 23 45 23 45 24 46 24 46 21 45 21 45 22 46 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-176.1213 0.1878 -0.3818 -179.4842 175.4687 -4.4865 178.3837 -2.0833 -34.9633 86.2919 -153.796 85.1079 -153.6369 -33.7247 38.176 -79.633 161.001 -81.6194 160.5716 41.2057 71.3247 -52.2295 -169.5476 -175.0596 61.3861 -55.9319 18.1662 -102.0216 136.4325 -113.7577 126.0546 4.5086 5.7361 -113.6069 126.3199 138.6691 19.3261 -100.7471 -153.5818 83.2594 -33.3383 78.3424 -44.8164 -161.4141 -143.2719 41.1738 -24.6695 159.7762 97.1066 -78.4477 -27.6506 90.9282 -148.5418 88.944 -152.4771 -31.9471 -149.0163 -30.4374 90.0926 -132.1144 48.6801 -6.4035 174.391 110.6684 -68.5371 -164.6003 16.262 -39.2876 141.5747 75.2425 -103.8952 0.0434 179.254 175.905 -4.8844 0.8991 -179.1455 -179.8716 0.0838 179.0287 -1.8632 -0.2029 178.9052 -0.0928 -179.6274 179.0838 -0.4509 179.355 -0.1069 0.1999 -179.262 -0.3448 179.3789 -179.5304 0.1933 0.4812 179.4718 -179.244 -0.2533 180.0 -0.0556 0.0467 179.9911 -179.1904 0.5904 0.3196 -179.8996 0.1897 -179.9844 -178.8911 0.9349 0.1792 -179.826 179.6213 -0.3839 -0.063 179.9908 179.9927 0.0464 0.0729 179.9644 -179.7078 0.1837 -0.0525 179.8932 -179.8785 0.0673 -0.3174 179.792 179.6879</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.666529"
                                 y3="-2.912472"
                                 z3="1.582634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.428289"
                                 y3="1.603208"
                                 z3="-2.015987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.394893"
                                 y3="2.524341"
                                 z3="-1.918744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.963963"
                                 y3="0.66979"
                                 z3="1.59377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.99447"
                                 y3="-0.32143"
                                 z3="0.501503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.485096"
                                 y3="-0.499836"
                                 z3="0.767808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.25091"
                                 y3="1.099741"
                                 z3="2.363615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.493386"
                                 y3="0.591653"
                                 z3="1.585236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.503667"
                                 y3="1.790668"
                                 z3="0.752499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.248944"
                                 y3="0.207124"
                                 z3="-0.878987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.646783"
                                 y3="-1.757287"
                                 z3="1.557238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.69528"
                                 y3="1.330787"
                                 z3="-0.04212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.727626"
                                 y3="0.317081"
                                 z3="-1.135426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.703382"
                                 y3="-2.219372"
                                 z3="2.278794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.466915"
                                 y3="-3.525349"
                                 z3="2.855084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.641767"
                                 y3="1.267706"
                                 z3="-1.452027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.284067"
                                 y3="1.49777"
                                 z3="-1.673359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.890617"
                                 y3="0.958062"
                                 z3="0.57914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.597806"
                                 y3="-0.744831"
                                 z3="-0.869281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.239231"
                                 y3="-4.033395"
                                 z3="2.564502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.73906"
                                 y3="0.878209"
                                 z3="-2.228419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.651136"
                                 y3="1.628195"
                                 z3="-1.945933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.998659"
                                 y3="0.557963"
                                 z3="-0.179198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.969466"
                                 y3="-0.634051"
                                 z3="-1.131837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.923044"
                                 y3="0.523312"
                                 z3="-1.573452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.491213"
                                 y3="0.544996"
                                 z3="-1.668096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.072323"
                                 y3="-0.592856"
                                 z3="-0.185735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.183413"
                                 y3="0.608809"
                                 z3="3.359098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.281626"
                                 y3="2.188188"
                                 z3="2.53836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.10367"
                                 y3="1.424969"
                                 z3="1.191101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.152239"
                                 y3="-0.016062"
                                 z3="2.240199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.735235"
                                 y3="2.232655"
                                 z3="0.073057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.817109"
                                 y3="2.602524"
                                 z3="1.449899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.739652"
                                 y3="1.183695"
                                 z3="-1.075879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.812113"
                                 y3="-0.523056"
                                 z3="-1.601412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.629272"
                                 y3="-1.681059"
                                 z3="2.427115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.218712"
                                 y3="-4.01955"
                                 z3="3.453736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.949052"
                                 y3="0.973812"
                                 z3="1.669658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.192336"
                                 y3="-1.666217"
                                 z3="-0.441249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.183375"
                                 y3="-4.975189"
                                 z3="2.861857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.675881"
                                 y3="0.845706"
                                 z3="-3.310692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.052954"
                                 y3="2.545415"
                                 z3="-2.361667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.919901"
                                 y3="0.271567"
                                 z3="0.323371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.627535"
                                 y3="-1.472519"
                                 z3="-0.915294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.788727"
                                 y3="0.21494"
                                 z3="-2.159297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.558179"
                                 y3="0.626648"
                                 z3="-1.872619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.460914"
                                 y3="1.585329"
                                 z3="-3.003327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.848039"
                                 y3="3.320869"
                                 z3="-2.285936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.30189999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O2S/c24-18-8-3-1-6-16(18)14-22-11-12-23(21(22)20-10-5-13-26-20)15-17-7-2-4-9-19(17)25/h1-10,13,21,24-25H,11-12,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,15,18,19,21,22,14,7,8,20,9,10,12,13,16,17,11,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:48SOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s1s6;s9;s10;s11;s14;s2s12;s3s13;s12;s13;s1s15;s16;s17;s18;s19;s21s23;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2;s3;/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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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2864</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.4921 -0.1602 -6.9891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0612 -3.6292 0.5680 8.4921 -0.1602 -6.9891</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.7219 51.8876 -92.9659 48.5117 21.9642 -46.6943 -36.3496 42.0089 -17.2022 -20.6681</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7360.1611 -2915.2240 -2716.1744 168.4456 308.2140 107.8344 696.2593 576.2923 799.8623 -1806.3175 -1692.4111 -848.9841 174.5713 31.1181 70.4231</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.956531"
                                 y3="-2.860602"
                                 z3="1.269911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.88853"
                                 y3="2.439115"
                                 z3="-1.893494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.650865"
                                 y3="1.783573"
                                 z3="-2.939199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.122114"
                                 y3="0.611049"
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                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.30189999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O2S/c24-18-8-3-1-6-16(18)14-22-11-12-23(21(22)20-10-5-13-26-20)15-17-7-2-4-9-19(17)25/h1-10,13,21,24-25H,11-12,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,15,18,19,21,22,14,7,8,20,9,10,12,13,16,17,11,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:48SOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s1s6;s9;s10;s11;s14;s2s12;s3s13;s12;s13;s1s15;s16;s17;s18;s19;s21s23;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.386022 4.472463 6.047185 0.000000 2.644855 7.605352 8.658359 4.425904 4.814885 3.847886 4.908114 5.483365 5.752978 5.960972 2.372306 5.887200 6.785774 1.444552 0.000000 6.558944 1.412192 5.834689 3.685905 4.689834 3.912778 4.951823 5.238994 2.562622 4.557942 5.086212 1.419436 6.021534 5.531048 6.883218 0.000000 5.742886 5.581241 1.415040 5.977718 3.806674 5.074530 5.863192 4.406323 6.015344 2.551027 5.997068 6.727650 1.419742 7.372002 8.132228 6.547426 0.000000 6.030638 3.701904 7.561201 3.004604 4.950246 3.648977 4.408438 5.333186 2.555660 5.500152 4.275785 1.415620 7.018619 4.126547 5.462115 2.428138 7.922243 0.000000 3.967054 6.531419 3.698704 5.279163 2.885218 4.257889 4.860587 3.425908 5.910940 2.576084 4.681674 6.828114 1.413037 6.031686 6.524932 7.114744 2.425240 7.763330 0.000000 1.797906 7.964677 8.229498 4.929370 4.617899 4.033583 5.198774 5.398530 6.292203 5.656786 2.552826 6.574483 6.197132 2.364163 1.385900 7.448335 7.529310 6.394667 5.725986 0.000000 7.382332 2.470598 6.797838 4.856986 5.891859 4.977214 6.224810 6.573442 3.868848 5.709711 5.935117 2.471523 7.138853 6.179904 7.433487 1.415942 7.595020 2.816716 8.240193 8.081904 0.000000 6.548499 6.966216 2.472322 7.239458 4.964022 6.309048 6.970102 5.441833 7.364868 3.862738 7.081406 8.129712 2.472591 8.462678 9.082276 7.957977 1.413574 9.309129 2.818022 8.321158 8.986286 0.000000 6.913561 4.231000 8.337150 4.356836 6.101672 4.770345 5.796205 6.647327 3.862220 6.491629 5.251510 2.468599 8.003310 4.952239 6.130616 2.819367 8.815810 1.412135 8.809606 7.115182 2.447085 10.210218 0.000000 5.047337 7.754339 4.227743 6.670030 4.292064 5.666932 6.144935 4.678092 7.279927 3.878374 5.997605 8.213827 2.466558 7.313705 7.662493 8.434393 2.813472 9.173101 1.414291 6.716720 9.541484 2.444807 10.204337 0.000000 7.540942 3.749426 7.997033 5.124954 6.505108 5.336486 6.577048 7.180407 4.373241 6.578594 6.004758 2.852194 8.053351 5.926977 7.094222 2.444478 8.666798 2.442388 9.021431 7.928583 1.411421 10.060790 1.414282 10.369552 0.000000 6.252508 7.941244 3.752089 7.535276 5.157228 6.555720 7.089020 5.552636 7.915733 4.380949 7.079949 8.787375 2.854307 8.435576 8.873194 8.803667 2.442988 9.867576 2.445768 7.962661 9.873314 1.413111 10.838900 1.412654 10.838443 0.000000 3.420205 3.457064 5.022011 2.132088 2.152872 1.107344 3.265638 3.269897 2.541291 2.578967 2.155880 2.628423 3.998370 3.069679 4.282691 3.150258 5.044173 3.264077 4.664205 4.511523 4.083984 6.355522 4.173265 6.054755 4.518109 6.782705 0.000000 3.843292 6.021477 6.963832 2.121175 2.901686 2.702199 1.103915 2.203714 3.406452 4.322869 2.838963 4.589850 5.181391 3.326153 4.279365 5.792545 6.485582 4.896605 5.100621 4.569256 6.976450 7.495009 6.244449 6.325653 7.166357 7.424095 3.763076 0.000000 5.309428 5.240816 6.674934 2.152857 3.346676 3.297258 1.102029 2.241016 2.625945 4.417936 4.090914 4.060138 5.394227 4.642497 5.826203 5.185038 6.468611 4.642338 5.660976 6.216531 6.485314 7.562004 6.053943 6.880129 6.849158 7.740359 4.115788 1.793699 0.000000 4.985711 4.572449 4.385966 2.966609 2.149405 3.127071 2.225642 1.112248 3.124274 2.562494 4.294619 4.515255 3.210165 5.413311 6.520300 5.104236 4.107194 5.588032 3.702727 6.462206 6.498084 5.165249 6.885273 4.849051 7.272117 5.476880 3.742696 3.094004 2.463483 0.000000 4.014103 6.028346 5.309007 3.357911 2.166849 3.228704 2.223571 1.105096 4.194541 3.133140 3.790162 5.538875 3.373527 4.887669 5.691442 6.336488 4.572101 6.333690 3.138473 5.419597 7.658891 5.369264 7.654482 4.207052 8.237313 5.215195 4.160883 2.419405 2.806091 1.791648 0.000000 5.538122 2.327290 4.779066 2.188961 2.894394 2.731524 2.807267 2.873211 1.109501 3.043951 4.202938 2.157693 4.417477 5.024836 6.406379 2.630291 5.137545 3.454970 5.359881 6.748154 4.043875 6.490433 4.625235 6.670086 4.855667 7.154785 2.696748 3.855867 2.941277 2.551478 3.965068 0.000000 6.146207 3.502605 6.538157 2.100027 3.972111 3.402935 2.657229 3.557328 1.107398 4.593262 4.545038 2.158521 5.944114 4.947534 6.365687 3.216938 6.800343 2.912698 6.665615 7.000388 4.444946 8.108639 4.225539 7.996465 4.846507 8.637665 3.612533 3.543752 2.328749 3.443467 4.539786 1.784607 0.000000 4.974446 3.247479 2.500073 3.584853 2.164599 3.045013 3.775772 2.719060 3.342591 1.115665 4.397991 4.105496 2.158050 5.648106 6.757473 4.086215 2.705249 5.365737 3.387652 6.602517 5.319046 4.083541 6.361289 4.567898 6.338184 4.844032 2.958455 4.647256 4.294171 2.323084 3.496642 2.441611 4.148219 0.000000 3.899613 3.772019 2.979585 3.790218 2.107597 2.625671 4.318209 3.422437 3.936678 1.107771 3.603642 4.282055 2.152510 4.860556 5.777999 4.234335 2.940884 5.275683 3.173684 5.490854 5.189578 4.244819 6.075518 4.408484 6.034974 4.839685 2.235661 4.921617 5.141754 3.572520 4.088436 3.405886 4.967944 1.773564 0.000000 3.694746 6.029035 8.166696 2.878688 4.309755 2.930014 3.785545 4.783050 3.974874 5.459394 2.168796 3.953104 6.668466 1.091916 2.250079 5.120834 7.947311 3.344618 6.805217 3.396264 5.692770 9.124858 4.154093 8.140462 5.281541 9.208294 3.255350 3.472483 4.496076 5.630945 5.351195 4.853111 4.461805 5.931326 5.327558 0.000000 3.701403 8.408422 9.723004 5.228853 5.866942 4.820624 5.737080 6.461773 6.511351 7.025449 3.399810 6.531762 7.878055 2.242871 1.093394 7.562803 9.221459 5.897594 7.606131 2.184606 7.992147 10.172338 6.426308 8.720512 7.475904 9.946430 5.203350 5.046494 6.566395 7.494125 6.663848 7.261593 7.037331 7.787996 6.815912 2.667123 0.000000 5.771659 4.565618 8.085083 2.740542 4.955594 3.598843 4.002873 5.169893 2.726530 5.773764 3.971854 2.154811 7.246778 3.596101 4.904402 3.412442 8.283866 1.095555 7.821201 5.951834 3.912032 9.631592 2.185362 9.233584 3.441614 10.054341 3.524703 4.296850 4.207432 5.565809 6.073349 3.790112 2.883302 5.745411 5.674266 2.669046 5.254067 0.000000 3.064132 6.659548 4.558813 4.735915 2.481178 3.717509 4.253587 2.999206 5.611164 2.752373 3.883393 6.559826 2.149555 5.175943 5.585292 7.043946 3.408032 7.345377 1.095003 4.775386 8.171581 3.912802 8.433845 2.190736 8.804291 3.445832 4.310353 4.299909 5.141972 3.587151 2.595500 5.252329 6.339620 3.686558 3.332311 6.000953 6.651133 7.270678 0.000000 2.515809 8.977114 8.921790 5.993795 5.504910 5.062644 6.168508 6.273983 7.365223 6.471065 3.613149 7.651196 6.828771 3.421214 2.238160 8.488811 8.122617 7.457465 6.197623 1.088912 9.085889 8.778067 8.123453 7.016259 8.915622 8.283707 5.521829 5.479355 7.180533 7.344328 6.165515 7.785347 8.071846 7.473413 6.293223 4.413410 2.670901 7.009501 5.254366 0.000000 8.113556 2.722581 6.794472 5.791156 6.553201 5.788482 7.108741 7.294536 4.746377 6.145043 6.789991 3.463253 7.473744 7.122342 8.334037 2.184851 7.741205 3.914900 8.666044 8.894761 1.098195 9.091661 3.443604 9.896375 2.180824 10.086065 4.827070 7.909237 7.369467 7.123944 8.373895 4.726099 5.331380 5.686956 5.552822 6.706302 8.917100 5.010171 8.718017 9.865699 0.000000 7.598691 7.416765 2.724400 8.136984 5.938431 7.245403 7.910018 6.391705 8.122960 4.733811 8.087070 8.824668 3.464134 9.465337 10.114258 8.512644 2.183142 10.056319 3.916612 9.366064 9.482743 1.098615 10.899221 3.442561 10.634810 2.183396 7.203185 8.496965 8.440199 6.000303 6.365399 7.181326 8.847341 4.790761 5.036170 10.094183 11.202998 10.453516 5.011325 9.818410 9.473885 0.000000 7.339749 5.325786 9.356345 5.031593 6.883333 5.467035 6.429883 7.410159 4.734291 7.394834 5.698497 3.456664 8.892834 5.137954 6.164544 3.914268 9.772223 2.179363 9.607798 7.277060 3.440360 11.152379 1.094915 11.006867 2.181124 11.714370 4.957790 6.731863 6.683178 7.741321 8.364313 5.591981 5.002126 7.344956 6.966935 4.243928 6.272330 2.523304 9.148613 8.236484 4.349997 11.875486 0.000000 5.170583 8.695967 5.322706 7.216821 4.916261 6.227350 6.578743 5.203224 7.983394 4.753821 6.335895 8.960108 3.453397 7.569686 7.743156 9.291129 3.908624 9.829273 2.179045 6.690000 10.401306 3.439230 10.887385 1.095185 11.148127 2.179837 6.723908 6.588516 7.326792 5.508474 4.548479 7.466393 8.661725 5.512018 5.277891 8.462251 8.755486 9.791487 2.527481 6.844869 10.812273 4.350681 11.629375 0.000000 8.368651 4.638277 8.811173 6.187923 7.512591 6.331141 7.651837 8.248406 5.468743 7.530308 6.898048 3.947701 8.972708 6.730416 7.792048 3.435928 9.531462 3.439086 9.951634 8.646777 2.172522 10.907402 2.183698 11.278375 1.095521 11.713315 5.470095 8.206128 7.933254 8.347184 9.298137 5.929284 5.920392 7.308893 6.903888 6.080344 8.084037 4.354712 9.750461 9.586444 2.504446 11.440021 2.519595 12.061254 0.000000 7.143838 8.989871 4.642091 8.601186 6.224095 7.625152 8.095572 6.558312 8.996282 5.476458 8.086149 9.881426 3.949879 9.423931 9.781150 9.881570 3.434929 10.962112 3.442773 8.797319 10.938245 2.174869 11.929834 2.183531 11.915777 1.095584 7.865519 8.386052 8.722342 6.471423 6.133071 8.225880 9.695718 5.915941 5.912909 10.229412 10.838976 11.139015 4.360023 9.025721 11.119036 2.508657 12.801724 2.519997 12.778062 0.000000 7.446533 0.988932 4.730149 5.007163 5.210856 4.954782 5.999070 5.801784 3.832360 4.506640 6.288418 3.253029 5.697856 7.025877 8.318252 1.991691 5.781820 4.415733 7.011369 8.631577 2.526415 7.118579 4.694368 8.156316 3.927480 8.202394 4.150377 6.965464 6.213663 5.376935 6.843551 3.282987 4.472314 3.776862 4.165676 6.818399 9.116546 5.365284 7.246577 9.611754 2.354175 7.446350 5.775015 9.144507 4.644151 9.215881 0.000000 7.415142 5.364239 0.989302 7.018820 5.232100 6.276735 7.108248 5.788409 6.644000 3.800773 7.406996 7.127114 3.249130 8.724031 9.622114 6.574948 1.987840 8.432848 4.409608 9.157278 7.466873 2.519246 9.156573 4.685426 8.722134 3.922423 5.982202 7.909185 7.554289 5.224588 6.164664 5.628854 7.381688 3.441638 3.929239 9.148011 10.687482 8.999628 5.357397 9.813861 7.347592 2.345846 10.192145 5.766825 9.488611 4.639978 5.256084 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2373779 0.1382524 0.1002628</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= 296 298 299 300 300 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20910 NPrTT= 105722 LenC2= 17852 LenP2D= 54538.</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= 312 RedAO= T EigKep= 6.92D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 299 299 299 300 300 MxSgAt= 48 MxSgA2= 48.</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">-1469.40093829694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.50970713744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108768840500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.82038309227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310675954825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.84049124015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020108147881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87240633984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031915099693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87382528031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001418940466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87391731389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092033577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87395526014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037946249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87367895705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000276303083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87369181485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012857795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87368495977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006855082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87369393479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008975022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87369413190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87369413397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87369413424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87369413436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.87369413434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1469.87369413</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">1.464496222369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.410449521516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.992803791256e+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=      314422 IEndB=      314422 NGot=   939524096 MDV=   939323971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323971 LenY=   939226186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.95393647e-02 1.26475915e+00 -1.11392058e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041362066 -0.005618697 -0.017195332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017938868 0.007091719 -0.014259113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015134257 0.020350763 -0.005801519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905199 0.007638953 -0.010131161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008769991 0.012367672 -0.012834407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001576785 0.002104946 0.002771888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007218029 -0.010474161 0.015560028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011838507 -0.009258315 0.004485114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004185758 0.007873375 0.002278412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007706133 0.001694663 -0.003702387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001680361 0.009792053 -0.003856814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002639985 0.004065367 -0.002763741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000946764 0.002283414 -0.002987958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016306268 -0.014149875 0.014226921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025973995 0.012909010 0.004517697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002905204 0.000366200 0.006112743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000217708 -0.006406275 0.002030391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002959575 -0.000607094 0.007481548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532179 -0.009385447 0.003467931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004068068 -0.010826840 0.003688885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002216252 -0.000809084 0.001012412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339284 -0.002370916 0.000892044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008392547 -0.002896246 0.008286028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003939747 -0.010387432 0.003323702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008592915 -0.002980057 -0.008317713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011941795 0.003044949 -0.003052864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007529099 0.005404451 0.008895274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701047 0.002137739 -0.002877699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003941333 0.000553349 -0.002762953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001530844 -0.001935794 -0.004246606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176655 0.004926414 0.000951182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003563956 -0.001641348 0.002552863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137634 -0.005053543 -0.001508009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005125004 -0.006813553 0.001511355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000733481 0.002405988 0.004259040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004946863 0.005937491 -0.000553582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004549629 -0.006154125 0.005399669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633718 0.000648121 0.002365871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001597354 -0.000063985 0.000980266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004982600 -0.008169506 0.002480879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001007270 -0.000196067 -0.008669867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002925959 0.007998861 -0.003503377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004552635 -0.001320282 0.001896818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003539966 -0.003811356 0.000783272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003297389 -0.001124946 -0.002123295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004357671 0.000285990 -0.000795565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000661951 -0.000248738 -0.000160563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000637370 0.000822196 -0.000107708</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041362066</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007592086</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">-1469.89349648654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89352425058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027764033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89352411306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000137513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89352438593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89352440890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89352441261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89352441290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89352441293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89352441286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</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">-1469.89352441</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">1.463445068746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.307578635362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.941822229822e+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=      314422 IEndB=      314422 NGot=   939524096 MDV=   939323971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323971 LenY=   939226186</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="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-88.099552 -18.796363 -18.790441 -13.993573 -13.985748 -9.969784 -9.960295 -9.956334 -9.920976 -9.918228 -9.917320 -9.916888 -9.914473 -9.913032 -9.911677 -9.911536 -9.910812 -9.903983 -9.903843 -9.903257 -9.901813 -9.901636 -9.896869 -9.892801 -9.891435 -9.890942 -7.700732 -5.722451 -5.717782 -5.712708 -0.972789 -0.966004 -0.879933 -0.799717 -0.786033 -0.775429 -0.764972 -0.704386 -0.686248 -0.682676 -0.672083 -0.663055 -0.653424 -0.647691 -0.614570 -0.602532 -0.569154 -0.560989 -0.546084 -0.538075 -0.522296 -0.514986 -0.491114 -0.487994 -0.483367 -0.469180 -0.453391 -0.445674 -0.441710 -0.428915 -0.424670 -0.413703 -0.403366 -0.397788 -0.387984 -0.386520 -0.379900 -0.369717 -0.365994 -0.362949 -0.356670 -0.353103 -0.345484 -0.340906 -0.339726 -0.334226 -0.331616 -0.323653 -0.319465 -0.311636 -0.309520 -0.309015 -0.304796 -0.302099 -0.291214 -0.290464 -0.288946 -0.284134 -0.282930 -0.225267 -0.214638 -0.210853 -0.199881 -0.190867 -0.189523 -0.183611 -0.158339 -0.044707 -0.033846 -0.029416 -0.026751 -0.019255 0.021390 0.027220 0.032235 0.034946 0.058965 0.074357 0.081416 0.090894 0.094359 0.096531 0.100182 0.108783 0.117992 0.119020 0.126169 0.132512 0.137038 0.140135 0.142732 0.145696 0.148953 0.150640 0.153241 0.159398 0.162902 0.167624 0.170972 0.172857 0.182774 0.187016 0.190123 0.200127 0.204654 0.213235 0.215413 0.220987 0.229120 0.231090 0.237636 0.242136 0.247913 0.252129 0.257449 0.266877 0.268406 0.273280 0.276077 0.279083 0.283039 0.288762 0.292421 0.297808 0.303794 0.305701 0.312069 0.316992 0.325995 0.328839 0.331101 0.340247 0.344334 0.348626 0.355195 0.361390 0.364245 0.367289 0.370070 0.370743 0.375691 0.381568 0.384593 0.388094 0.394734 0.396396 0.398277 0.401558 0.406772 0.408741 0.414406 0.418079 0.420758 0.425816 0.432404 0.437604 0.442697 0.447365 0.455998 0.464204 0.466583 0.476081 0.480272 0.487005 0.490174 0.496576 0.505680 0.510754 0.523419 0.541184 0.544109 0.549358 0.555092 0.564421 0.574239 0.581455 0.590578 0.604519 0.614077 0.617444 0.622348 0.626540 0.635219 0.649825 0.662912 0.675010 0.676547 0.701060 0.702559 0.706210 0.719446 0.724702 0.730736 0.734164 0.740950 0.746674 0.769496 0.777817 0.814243 0.829057 0.853511 0.858101 0.864944 0.870289 0.890422 0.893317 0.911619 0.921436 0.924127 0.934901 0.939578 0.952082 0.967173 0.973870 0.974917 0.990523 0.991006 1.007575 1.014220 1.040157 1.044769 1.051321 1.057529 1.070969 1.083808 1.108148 1.127201 1.142665 1.145101 1.151412 1.158699 1.168504 1.176702 1.194655 1.218738 1.235438 1.258113 1.264031 1.283130 1.304763 1.315510 1.349531 1.382873 1.413951 1.440973 1.472799 1.485377 1.497005 1.584801 1.677843 1.722369 1.745482 5.122529 5.172411 5.281706 7.476430 22.312910 22.320003 22.396983 22.501764 22.534757 22.538964 22.546449 22.578217 22.587438 22.613810 22.616570 22.651317 22.661052 22.667857 22.676695 22.690086 22.704763 22.715976 22.760283 22.782919 22.795538 31.538298 31.594293 41.520749 41.522983 191.740037</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.463445068746D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13872S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T02:41:03.000+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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.304855 -0.446917 -0.441477 -0.088264 -0.151348 -0.132936 -0.439909 -0.403399 -0.545181 -0.498579 -0.113310 0.350796 0.325350 -0.318111 -0.155475 0.139195 0.102554 -0.352843 -0.340136 -0.556761 -0.422573 -0.426154 -0.260825 -0.263293 -0.202620 -0.208689 0.266444 0.244654 0.219721 0.230845 0.246235 0.241258 0.220211 0.281209 0.213094 0.267775 0.241457 0.254492 0.272272 0.266592 0.227051 0.223184 0.230639 0.229526 0.228700 0.226756 0.359109 0.354830</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.04471 -0.03385 -0.02942 -0.02675 -0.01926 0.02139 0.02722 0.03223 0.03495 0.05897 0.07436 0.08142 0.09089 0.09436 0.09653 0.10018 0.10878 0.11799 0.11902 0.12617 0.13251 0.13704 0.14013 0.14273 0.14570 0.14895 0.15064 0.15324 0.15940 0.16290 0.16762 0.17097 0.17286 0.18277 0.18702 0.19012 0.20013 0.20465 0.21324 0.21541 0.22099 0.22912 0.23109 0.23764 0.24214 0.24791 0.25213 0.25745 0.26688 0.26841 0.27328 0.27608 0.27908 0.28304 0.28876 0.29242 0.29781 0.30379 0.30570 0.31207 0.31699 0.32599 0.32884 0.33110 0.34025 0.34433 0.34863 0.35519 0.36139 0.36424 0.36729 0.37007 0.37074 0.37569 0.38157 0.38459 0.38809 0.39473 0.39640 0.39828 0.40156 0.40677 0.40874 0.41441 0.41808 0.42076 0.42582 0.43240 0.43760 0.44270 0.44737 0.45600 0.46420 0.46658 0.47608 0.48027 0.48701 0.49017 0.49658 0.50568 0.51075 0.52342 0.54118 0.54411 0.54936 0.55509 0.56442 0.57424 0.58145 0.59058 0.60452 0.61408 0.61744 0.62235 0.62654 0.63522 0.64982 0.66291 0.67501 0.67655 0.70106 0.70256 0.70621 0.71945 0.72470 0.73074 0.73416 0.74095 0.74667 0.76950 0.77782 0.81424 0.82906 0.85351 0.85810 0.86494 0.87029 0.89042 0.89332 0.91162 0.92144 0.92413 0.93490 0.93958 0.95208 0.96717 0.97387 0.97492 0.99052 0.99101 1.00757 1.01422 1.04016 1.04477 1.05132 1.05753 1.07097 1.08381 1.10815 1.12720 1.14267 1.14510 1.15141 1.15870 1.16850 1.17670 1.19465 1.21874 1.23544 1.25811 1.26403 1.28313 1.30476 1.31551 1.34953 1.38287 1.41395 1.44097 1.47280 1.48538 1.49701 1.58480 1.67784 1.72237 1.74548 5.12253 5.17241 5.28171 7.47643 22.31291 22.32000 22.39698 22.50176 22.53476 22.53896 22.54645 22.57822 22.58744 22.61381 22.61657 22.65132 22.66105 22.66786 22.67669 22.69009 22.70476 22.71598 22.76028 22.78292 22.79554 31.53830 31.59429 41.52075 41.52298 191.74004</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="312">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <matrix cols="312"
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                        id="a44"
                        x3="5.73183172"
                        y3="-1.15986637"
                        z3="0.25063004"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.99859488"
                        y3="0.30396474"
                        z3="-2.14272146"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.76931325"
                        y3="0.02493421"
                        z3="-1.71666936"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.01214636"
                        y3="2.57425622"
                        z3="-2.86531857"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.17065195"
                        y3="2.21423158"
                        z3="-3.66243734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.30189999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22N2O2S/c24-18-8-3-1-6-16(18)14-22-11-12-23(21(22)20-10-5-13-26-20)15-17-7-2-4-9-19(17)25/h1-10,13,21,24-25H,11-12,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,15,18,19,21,22,14,7,8,20,9,10,12,13,16,17,11,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:48SOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s1s6;s9;s10;s11;s14;s2s12;s3s13;s12;s13;s1s15;s16;s17;s18;s19;s21s23;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209617</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H22N2O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.95653"
                        y3="-2.8606"
                        z3="1.26991"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.88853"
                        y3="2.43912"
                        z3="-1.89349"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.65087"
                        y3="1.78357"
                        z3="-2.9392"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.12211"
                        y3="0.61105"
                        z3="1.65412"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.9927"
                        y3="0.10052"
                        z3="0.59944"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.42423"
                        y3="-0.38306"
                        z3="0.77922"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.01984"
                        y3="1.02716"
                        z3="2.57766"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2649"
                        y3="1.08936"
                        z3="1.68625"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.67114"
                        y3="1.76472"
                        z3="0.86501"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40014"
                        y3="0.51894"
                        z3="-0.75776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.46571"
                        y3="-1.75519"
                        z3="1.42521"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86743"
                        y3="1.34706"
                        z3="0.0234"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9007"
                        y3="0.37253"
                        z3="-0.99934"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5084"
                        y3="-2.37706"
                        z3="2.09388"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.21648"
                        y3="-3.73221"
                        z3="2.5002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.96201"
                        y3="1.70144"
                        z3="-1.34783"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.50569"
                        y3="1.02242"
                        z3="-2.10718"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.93177"
                        y3="0.60497"
                        z3="0.58948"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.72797"
                        y3="-0.41053"
                        z3="-0.1632"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.05257"
                        y3="-4.15217"
                        z3="2.13431"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.08312"
                        y3="1.32895"
                        z3="-2.12839"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.88993"
                        y3="0.90442"
                        z3="-2.36819"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.05853"
                        y3="0.22707"
                        z3="-0.17323"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.11381"
                        y3="-0.54438"
                        z3="-0.41168"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.13164"
                        y3="0.59144"
                        z3="-1.53781"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.69642"
                        y3="0.11773"
                        z3="-1.51521"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.93606"
                        y3="-0.42146"
                        z3="-0.20198"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.09402"
                        y3="0.2510"
                        z3="3.35435"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.2562"
                        y3="1.98639"
                        z3="3.06601"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.40999"
                        y3="2.10442"
                        z3="1.25532"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.17275"
                        y3="0.83387"
                        z3="2.26225"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.91369"
                        y3="2.24343"
                        z3="0.21071"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.98986"
                        y3="2.52282"
                        z3="1.60664"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.10597"
                        y3="1.57083"
                        z3="-0.98512"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.86218"
                        y3="-0.11073"
                        z3="-1.49348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.44989"
                        y3="-1.8616"
                        z3="2.29435"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.92119"
                        y3="-4.36538"
                        z3="3.04608"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.84686"
                        y3="0.31746"
                        z3="1.64323"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.25315"
                        y3="-0.91916"
                        z3="0.6823"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.53714"
                        y3="-5.11051"
                        z3="2.31457"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.13692"
                        y3="1.61327"
                        z3="-3.18778"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.33486"
                        y3="1.41849"
                        z3="-3.23117"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.86902"
                        y3="-0.34674"
                        z3="0.28795"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.73183"
                        y3="-1.15987"
                        z3="0.25063"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.99859"
                        y3="0.30397"
                        z3="-2.14272"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.76931"
                        y3="0.02493"
                        z3="-1.71667"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.01215"
                        y3="2.57426"
                        z3="-2.86532"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.17065"
                        y3="2.21423"
                        z3="-3.66244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.30189999999976</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/C21H22N2O2S/c24-18-8-3-1-6-16(18)14-22-11-12-23(21(22)20-10-5-13-26-20)15-17-7-2-4-9-19(17)25/h1-10,13,21,24-25H,11-12,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,15,18,19,21,22,14,7,8,20,9,10,12,13,16,17,11,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:48SOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s1s6;s9;s10;s11;s14;s2s12;s3s13;s12;s13;s1s15;s16;s17;s18;s19;s21s23;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2;s3;/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-16143.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=000209617-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">000209617</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000347 0.000076 0.079810 0.024940</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.740840e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2432.4178250605</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="S"
                                 id="a1"
                                 x3="0.956531"
                                 y3="-2.860602"
                                 z3="1.269911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.88853"
                                 y3="2.439115"
                                 z3="-1.893494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.650865"
                                 y3="1.783573"
                                 z3="-2.939199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.122114"
                                 y3="0.611049"
                                 z3="1.654122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.992698"
                                 y3="0.100519"
                                 z3="0.599441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.424226"
                                 y3="-0.383056"
                                 z3="0.779223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.019835"
                                 y3="1.027164"
                                 z3="2.577663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.264898"
                                 y3="1.089365"
                                 z3="1.686249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.671135"
                                 y3="1.764719"
                                 z3="0.865009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.400137"
                                 y3="0.518935"
                                 z3="-0.757764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.46571"
                                 y3="-1.755193"
                                 z3="1.425207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.867425"
                                 y3="1.34706"
                                 z3="0.023398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.900701"
                                 y3="0.372527"
                                 z3="-0.999338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.508404"
                                 y3="-2.377064"
                                 z3="2.093878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.216476"
                                 y3="-3.732208"
                                 z3="2.500195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.962013"
                                 y3="1.701435"
                                 z3="-1.347831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.505685"
                                 y3="1.022417"
                                 z3="-2.107175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.931768"
                                 y3="0.604966"
                                 z3="0.589482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.727967"
                                 y3="-0.410529"
                                 z3="-0.163199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.052573"
                                 y3="-4.152165"
                                 z3="2.134314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.083117"
                                 y3="1.328949"
                                 z3="-2.12839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.889932"
                                 y3="0.904424"
                                 z3="-2.368189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.05853"
                                 y3="0.22707"
                                 z3="-0.173228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.11381"
                                 y3="-0.544378"
                                 z3="-0.411679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.131645"
                                 y3="0.591444"
                                 z3="-1.537809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.696417"
                                 y3="0.117729"
                                 z3="-1.515208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.936064"
                                 y3="-0.421458"
                                 z3="-0.201979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.09402"
                                 y3="0.251004"
                                 z3="3.354348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.256204"
                                 y3="1.98639"
                                 z3="3.066012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.409992"
                                 y3="2.104423"
                                 z3="1.255319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.172746"
                                 y3="0.833869"
                                 z3="2.262245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.913693"
                                 y3="2.243432"
                                 z3="0.210711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.989858"
                                 y3="2.522823"
                                 z3="1.606644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.105975"
                                 y3="1.570832"
                                 z3="-0.985121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.862176"
                                 y3="-0.110734"
                                 z3="-1.493476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.449885"
                                 y3="-1.861597"
                                 z3="2.294348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.921188"
                                 y3="-4.36538"
                                 z3="3.046076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.846863"
                                 y3="0.317461"
                                 z3="1.643225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.253146"
                                 y3="-0.919164"
                                 z3="0.682299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.537144"
                                 y3="-5.11051"
                                 z3="2.314574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.136923"
                                 y3="1.613273"
                                 z3="-3.187775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.33486"
                                 y3="1.418492"
                                 z3="-3.231166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.869022"
                                 y3="-0.346741"
                                 z3="0.287948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.731832"
                                 y3="-1.159866"
                                 z3="0.25063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.998595"
                                 y3="0.303965"
                                 z3="-2.142721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.769313"
                                 y3="0.024934"
                                 z3="-1.716669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.012146"
                                 y3="2.574256"
                                 z3="-2.865319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.170652"
                                 y3="2.214232"
                                 z3="-3.662437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.30189999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O2S/c24-18-8-3-1-6-16(18)14-22-11-12-23(21(22)20-10-5-13-26-20)15-17-7-2-4-9-19(17)25/h1-10,13,21,24-25H,11-12,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,15,18,19,21,22,14,7,8,20,9,10,12,13,16,17,11,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:48SOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s1s6;s9;s10;s11;s14;s2s12;s3s13;s12;s13;s1s15;s16;s17;s18;s19;s21s23;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.796212 0.000000 6.492745 4.704183 0.000000 4.064572 4.063840 6.058777 0.000000 3.036293 4.470484 4.254899 2.417731 0.000000 2.878454 4.153583 5.289341 1.496910 1.507926 0.000000 4.216424 5.047462 6.175804 1.497030 2.407749 2.320913 0.000000 3.983801 4.957872 4.878278 2.434675 1.494343 2.417408 1.564937 0.000000 5.334995 2.848054 5.757781 1.501692 3.152157 2.484971 2.490776 3.122632 0.000000 3.966046 3.973953 2.814656 3.491050 1.477526 2.550337 3.660559 2.513340 3.690269 0.000000 1.807987 5.534475 6.425258 2.466246 2.500502 1.517161 3.044416 3.339859 3.762533 3.663114 0.000000 5.820726 2.413565 6.278459 2.499417 4.097101 3.087684 3.838668 4.461790 1.521137 4.416796 4.166207 0.000000 4.402546 5.292167 2.411748 4.825016 2.504108 3.845689 4.664013 3.225226 5.129880 1.526920 4.662439 5.938601 0.000000 2.643603 6.264121 7.742240 3.044901 3.824562 2.622943 3.746819 4.457970 4.323305 4.997828 1.386021 4.472463 6.047185 0.000000 2.644854 7.605353 8.658359 4.425904 4.814884 3.847886 4.908113 5.483365 5.752978 5.960971 2.372306 5.887200 6.785774 1.444552 0.000000 6.558944 1.412192 5.834689 3.685904 4.689834 3.912777 4.951823 5.238993 2.562622 4.557942 5.086211 1.419436 6.021533 5.531048 6.883217 0.000000 5.742885 5.581241 1.415041 5.977717 3.806674 5.074529 5.863192 4.406322 6.015343 2.551027 5.997067 6.727649 1.419741 7.372001 8.132227 6.547426 0.000000 6.030639 3.701904 7.561201 3.004605 4.950246 3.648978 4.408439 5.333186 2.555661 5.500153 4.275786 1.415620 7.018619 4.126549 5.462116 2.428137 7.922243 0.000000 3.967054 6.531419 3.698704 5.279163 2.885219 4.257889 4.860587 3.425908 5.910941 2.576083 4.681675 6.828113 1.413037 6.031686 6.524932 7.114744 2.425239 7.763330 0.000000 1.797906 7.964678 8.229498 4.929369 4.617899 4.033583 5.198774 5.398530 6.292203 5.656785 2.552827 6.574483 6.197132 2.364163 1.385900 7.448335 7.529310 6.394668 5.725987 0.000000 7.382333 2.470598 6.797838 4.856986 5.891859 4.977214 6.224811 6.573442 3.868849 5.709712 5.935117 2.471523 7.138853 6.179905 7.433488 1.415942 7.595020 2.816715 8.240194 8.081905 0.000000 6.548499 6.966216 2.472322 7.239458 4.964023 6.309048 6.970103 5.441833 7.364868 3.862737 7.081406 8.129711 2.472591 8.462677 9.082276 7.957977 1.413574 9.309129 2.818021 8.321158 8.986286 0.000000 6.913561 4.231000 8.337150 4.356836 6.101671 4.770345 5.796206 6.647326 3.862220 6.491629 5.251510 2.468599 8.003310 4.952240 6.130616 2.819367 8.815810 1.412135 8.809606 7.115183 2.447085 10.210218 0.000000 5.047337 7.754339 4.227743 6.670029 4.292065 5.666932 6.144935 4.678092 7.279927 3.878373 5.997605 8.213826 2.466558 7.313704 7.662492 8.434392 2.813471 9.173102 1.414291 6.716720 9.541484 2.444807 10.204337 0.000000 7.540942 3.749426 7.997032 5.124953 6.505107 5.336486 6.577048 7.180407 4.373241 6.578594 6.004758 2.852195 8.053351 5.926978 7.094222 2.444478 8.666798 2.442387 9.021432 7.928583 1.411421 10.060790 1.414283 10.369552 0.000000 6.252509 7.941244 3.752089 7.535276 5.157229 6.555720 7.089020 5.552636 7.915733 4.380948 7.079950 8.787375 2.854308 8.435576 8.873194 8.803667 2.442988 9.867577 2.445768 7.962662 9.873314 1.413111 10.838900 1.412655 10.838443 0.000000 3.420205 3.457064 5.022011 2.132087 2.152872 1.107344 3.265638 3.269897 2.541292 2.578967 2.155879 2.628423 3.998370 3.069679 4.282691 3.150257 5.044173 3.264077 4.664205 4.511523 4.083984 6.355522 4.173265 6.054755 4.518109 6.782706 0.000000 3.843292 6.021477 6.963832 2.121175 2.901686 2.702199 1.103914 2.203715 3.406452 4.322869 2.838963 4.589850 5.181391 3.326152 4.279364 5.792545 6.485582 4.896605 5.100621 4.569256 6.976450 7.495009 6.244448 6.325653 7.166357 7.424095 3.763076 0.000000 5.309429 5.240816 6.674934 2.152858 3.346676 3.297258 1.102030 2.241016 2.625944 4.417935 4.090914 4.060138 5.394226 4.642497 5.826202 5.185037 6.468610 4.642338 5.660975 6.216531 6.485314 7.562004 6.053942 6.880129 6.849158 7.740360 4.115788 1.793700 0.000000 4.985711 4.572449 4.385965 2.966609 2.149405 3.127071 2.225643 1.112248 3.124273 2.562493 4.294619 4.515255 3.210164 5.413312 6.520300 5.104235 4.107193 5.588033 3.702727 6.462206 6.498084 5.165248 6.885273 4.849051 7.272117 5.476880 3.742696 3.094005 2.463483 0.000000 4.014103 6.028345 5.309007 3.357911 2.166849 3.228703 2.223570 1.105096 4.194541 3.133139 3.790162 5.538874 3.373526 4.887669 5.691441 6.336487 4.572101 6.333690 3.138474 5.419597 7.658890 5.369264 7.654481 4.207053 8.237312 5.215196 4.160883 2.419405 2.806091 1.791648 0.000000 5.538123 2.327290 4.779067 2.188961 2.894394 2.731524 2.807268 2.873211 1.109500 3.043952 4.202938 2.157693 4.417477 5.024837 6.406379 2.630291 5.137546 3.454970 5.359881 6.748154 4.043875 6.490434 4.625235 6.670086 4.855667 7.154786 2.696748 3.855867 2.941276 2.551478 3.965068 0.000000 6.146207 3.502605 6.538156 2.100027 3.972110 3.402934 2.657229 3.557327 1.107397 4.593262 4.545038 2.158520 5.944113 4.947533 6.365687 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5.281541 9.208294 3.255350 3.472483 4.496077 5.630945 5.351195 4.853112 4.461805 5.931326 5.327559 0.000000 3.701403 8.408423 9.723004 5.228853 5.866942 4.820625 5.737080 6.461773 6.511351 7.025449 3.399810 6.531762 7.878055 2.242871 1.093395 7.562802 9.221459 5.897595 7.606132 2.184606 7.992147 10.172338 6.426308 8.720512 7.475904 9.946431 5.203350 5.046493 6.566396 7.494126 6.663848 7.261593 7.037331 7.787996 6.815912 2.667123 0.000000 5.771658 4.565618 8.085083 2.740542 4.955593 3.598843 4.002873 5.169892 2.726530 5.773764 3.971854 2.154811 7.246778 3.596101 4.904401 3.412442 8.283865 1.095556 7.821201 5.951834 3.912033 9.631591 2.185362 9.233583 3.441614 10.054342 3.524703 4.296850 4.207431 5.565809 6.073348 3.790112 2.883301 5.745411 5.674266 2.669045 5.254067 0.000000 3.064133 6.659548 4.558813 4.735915 2.481178 3.717509 4.253587 2.999206 5.611163 2.752372 3.883394 6.559826 2.149555 5.175943 5.585292 7.043946 3.408031 7.345378 1.095003 4.775386 8.171581 3.912802 8.433845 2.190736 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6.844869 10.812273 4.350680 11.629376 0.000000 8.368651 4.638277 8.811173 6.187922 7.512591 6.331141 7.651837 8.248406 5.468743 7.530309 6.898047 3.947701 8.972708 6.730416 7.792049 3.435928 9.531462 3.439085 9.951634 8.646777 2.172522 10.907401 2.183698 11.278375 1.095520 11.713316 5.470095 8.206128 7.933253 8.347184 9.298136 5.929283 5.920392 7.308892 6.903888 6.080344 8.084036 4.354712 9.750461 9.586444 2.504446 11.440021 2.519595 12.061254 0.000000 7.143837 8.989871 4.642091 8.601185 6.224095 7.625152 8.095572 6.558311 8.996281 5.476457 8.086148 9.881425 3.949879 9.423930 9.781149 9.881569 3.434929 10.962112 3.442773 8.797319 10.938245 2.174869 11.929834 2.183530 11.915776 1.095584 7.865519 8.386051 8.722341 6.471422 6.133071 8.225880 9.695717 5.915941 5.912909 10.229412 10.838976 11.139015 4.360023 9.025721 11.119036 2.508657 12.801724 2.519997 12.778061 0.000000 7.446533 0.988933 4.730149 5.007163 5.210856 4.954783 5.999071 5.801783 3.832360 4.506640 6.288418 3.253029 5.697856 7.025878 8.318252 1.991691 5.781820 4.415733 7.011369 8.631578 2.526415 7.118578 4.694368 8.156315 3.927480 8.202394 4.150378 6.965464 6.213663 5.376935 6.843550 3.282987 4.472314 3.776862 4.165675 6.818399 9.116546 5.365285 7.246577 9.611753 2.354176 7.446350 5.775016 9.144507 4.644152 9.215881 0.000000 7.415142 5.364238 0.989302 7.018820 5.232100 6.276735 7.108248 5.788408 6.644000 3.800774 7.406996 7.127113 3.249130 8.724032 9.622114 6.574948 1.987841 8.432848 4.409607 9.157279 7.466873 2.519246 9.156573 4.685426 8.722134 3.922423 5.982203 7.909185 7.554289 5.224587 6.164663 5.628854 7.381687 3.441639 3.929239 9.148011 10.687482 8.999628 5.357397 9.813861 7.347592 2.345846 10.192146 5.766825 9.488611 4.639978 5.256083 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H22N2O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.803927"
                                 y3="2.98999"
                                 z3="-0.844393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.782946"
                                 y3="-3.243946"
                                 z3="-0.047752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.876043"
                                 y3="-3.161364"
                                 z3="-0.693002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.431243"
                                 y3="0.508478"
                                 z3="1.472255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.822396"
                                 y3="0.327807"
                                 z3="0.615579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.587475"
                                 y3="0.722384"
                                 z3="0.254453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.47776"
                                 y3="0.870798"
                                 z3="2.568016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.911326"
                                 y3="0.316593"
                                 z3="2.107231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.911329"
                                 y3="-0.910329"
                                 z3="1.579872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3919"
                                 y3="-0.853887"
                                 z3="-0.064382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.665254"
                                 y3="2.174965"
                                 z3="-0.176518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.968795"
                                 y3="-1.223372"
                                 z3="0.532196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.915575"
                                 y3="-0.810919"
                                 z3="-0.154139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.764721"
                                 y3="3.017781"
                                 z3="-0.219967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.480925"
                                 y3="4.32042"
                                 z3="-0.776134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.89232"
                                 y3="-2.39694"
                                 z3="-0.262593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.639111"
                                 y3="-1.990356"
                                 z3="-0.472081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.071682"
                                 y3="-0.359064"
                                 z3="0.330719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.651595"
                                 y3="0.377553"
                                 z3="0.051978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.160094"
                                 y3="4.472882"
                                 z3="-1.167132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.885096"
                                 y3="-2.699154"
                                 z3="-1.225897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.049153"
                                 y3="-1.98863"
                                 z3="-0.571925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.072248"
                                 y3="-0.645825"
                                 z3="-0.623619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.062117"
                                 y3="0.399525"
                                 z3="-0.04883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.975753"
                                 y3="-1.821215"
                                 z3="-1.404224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.762476"
                                 y3="-0.787623"
                                 z3="-0.358294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.962114"
                                 y3="0.074675"
                                 z3="-0.561837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.440622"
                                 y3="1.971313"
                                 z3="2.646207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.811609"
                                 y3="0.45716"
                                 z3="3.533375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.075909"
                                 y3="-0.720099"
                                 z3="2.475032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.742834"
                                 y3="0.94279"
                                 z3="2.478324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.09113"
                                 y3="-1.653662"
                                 z3="1.504236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.353279"
                                 y3="-1.011435"
                                 z3="2.590212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.092954"
                                 y3="-1.811276"
                                 z3="0.424237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.979964"
                                 y3="-0.897785"
                                 z3="-1.091776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.742504"
                                 y3="2.704889"
                                 z3="0.151946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.228865"
                                 y3="5.111674"
                                 z3="-0.876209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.117803"
                                 y3="0.554929"
                                 z3="0.93299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.086876"
                                 y3="1.286386"
                                 z3="0.284672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.330343"
                                 y3="5.340711"
                                 z3="-1.605391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.807306"
                                 y3="-3.612564"
                                 z3="-1.830597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.586402"
                                 y3="-2.914867"
                                 z3="-0.8177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.915793"
                                 y3="0.038678"
                                 z3="-0.760463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.608048"
                                 y3="1.335052"
                                 z3="0.112967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.743313"
                                 y3="-2.056199"
                                 z3="-2.149743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.855301"
                                 y3="-0.784722"
                                 z3="-0.43594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.780598"
                                 y3="-3.992032"
                                 z3="-0.694551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.471797"
                                 y3="-3.928497"
                                 z3="-0.880889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.30189999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O2S/c24-18-8-3-1-6-16(18)14-22-11-12-23(21(22)20-10-5-13-26-20)15-17-7-2-4-9-19(17)25/h1-10,13,21,24-25H,11-12,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,15,18,19,21,22,14,7,8,20,9,10,12,13,16,17,11,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:48SOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s1s6;s9;s10;s11;s14;s2s12;s3s13;s12;s13;s1s15;s16;s17;s18;s19;s21s23;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2373779 0.1382524 0.1002628</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= 20910 NPrTT= 105722 LenC2= 17852 LenP2D= 54538.</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= 312 RedAO= T EigKep= 6.92D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 298 298 298 299 299 MxSgAt= 48 MxSgA2= 48.</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">-1469.44144136181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.52758710788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086145746071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.83244158688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304854479006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.85032272737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017881140489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89130802566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040985298283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89320509526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001897069607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89330649837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101403108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89337156126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065062885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89349219420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120632945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89350264396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010449764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89349657149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006072474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89350466389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008092395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89350487833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89350488058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89350488096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89350488100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.89350488102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1469.89350488</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">1.463445223912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.307579088197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.941822534343e+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=      314938 IEndB=      314938 NGot=   939524096 MDV=   939323455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323455 LenY=   939225670</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523300 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.34D+02 7.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.80D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 6.67D-01 5.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 3.02D-04 1.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 4.77D-08 1.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 5.00D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.37D-15 2.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 693 with 147 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 253.87 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">308.977 13.303 280.477 -10.425 10.301 172.159</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">557.279 34.614 539.511 -16.769 30.328 306.567</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">PT9228.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T03:19:42.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-88.09955 -18.79637 -18.79045 -13.99356 -13.98576 -9.96980 -9.96029 -9.95633 -9.92098 -9.91823 -9.91732 -9.91688 -9.91447 -9.91304 -9.91169 -9.91153 -9.91081 -9.90397 -9.90384 -9.90326 -9.90181 -9.90163 -9.89686 -9.89279 -9.89142 -9.89093 -7.70073 -5.72245 -5.71778 -5.71271 -0.97279 -0.96600 -0.87993 -0.79972 -0.78603 -0.77542 -0.76496 -0.70439 -0.68625 -0.68267 -0.67209 -0.66305 -0.65342 -0.64769 -0.61457 -0.60253 -0.56916 -0.56099 -0.54608 -0.53807 -0.52230 -0.51498 -0.49111 -0.48799 -0.48336 -0.46918 -0.45339 -0.44567 -0.44171 -0.42891 -0.42467 -0.41370 -0.40336 -0.39779 -0.38799 -0.38652 -0.37990 -0.36972 -0.36600 -0.36295 -0.35667 -0.35310 -0.34548 -0.34090 -0.33972 -0.33423 -0.33162 -0.32365 -0.31946 -0.31163 -0.30952 -0.30901 -0.30479 -0.30210 -0.29122 -0.29046 -0.28894 -0.28413 -0.28293 -0.22527 -0.21464 -0.21085 -0.19988 -0.19086 -0.18952 -0.18360 -0.15834</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.04471 -0.03384 -0.02941 -0.02676 -0.01925 0.02139 0.02722 0.03224 0.03495 0.05899 0.07436 0.08142 0.09090 0.09437 0.09654 0.10020 0.10880 0.11800 0.11903 0.12618 0.13251 0.13704 0.14015 0.14273 0.14569 0.14896 0.15064 0.15324 0.15940 0.16292 0.16761 0.17097 0.17286 0.18278 0.18701 0.19013 0.20013 0.20466 0.21323 0.21543 0.22100 0.22912 0.23109 0.23766 0.24215 0.24793 0.25214 0.25745 0.26688 0.26842 0.27329 0.27607 0.27908 0.28304 0.28877 0.29243 0.29782 0.30382 0.30576 0.31211 0.31699 0.32603 0.32884 0.33112 0.34027 0.34434 0.34864 0.35520 0.36140 0.36423 0.36731 0.37007 0.37074 0.37568 0.38157 0.38462 0.38809 0.39474 0.39641 0.39828 0.40156 0.40678 0.40872 0.41443 0.41812 0.42080 0.42586 0.43244 0.43764 0.44271 0.44738 0.45601 0.46421 0.46661 0.47610 0.48027 0.48699 0.49020 0.49658 0.50568 0.51075 0.52341 0.54116 0.54411 0.54935 0.55510 0.56442 0.57424 0.58145 0.59054 0.60453 0.61405 0.61745 0.62235 0.62653 0.63521 0.64982 0.66289 0.67501 0.67650 0.70107 0.70255 0.70619 0.71944 0.72468 0.73075 0.73417 0.74094 0.74669 0.76948 0.77782 0.81423 0.82907 0.85353 0.85810 0.86495 0.87028 0.89043 0.89332 0.91163 0.92144 0.92413 0.93490 0.93957 0.95210 0.96717 0.97387 0.97490 0.99053 0.99102 1.00757 1.01426 1.04017 1.04477 1.05134 1.05753 1.07096 1.08381 1.10814 1.12718 1.14267 1.14511 1.15139 1.15870 1.16847 1.17669 1.19464 1.21874 1.23545 1.25812 1.26404 1.28315 1.30475 1.31551 1.34955 1.38288 1.41396 1.44098 1.47279 1.48541 1.49699 1.58478 1.67785 1.72238 1.74547 5.12252 5.17242 5.28171 7.47643 22.31291 22.32001 22.39699 22.50177 22.53476 22.53897 22.54646 22.57821 22.58744 22.61382 22.61657 22.65131 22.66105 22.66785 22.67670 22.69009 22.70476 22.71598 22.76029 22.78292 22.79555 31.53830 31.59429 41.52074 41.52298 191.74004</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">S O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.243099 -0.448945 -0.448734 -0.094322 -0.147207 -0.129370 -0.461810 -0.402663 -0.509728 -0.444185 -0.111455 0.330051 0.308314 -0.272264 -0.145491 0.105118 0.113732 -0.324748 -0.343441 -0.524004 -0.391196 -0.396822 -0.257381 -0.269092 -0.209864 -0.211540 0.252415 0.249295 0.231377 0.208090 0.235175 0.252055 0.225895 0.228547 0.234898 0.259912 0.237657 0.251047 0.275002 0.256461 0.216739 0.212816 0.228356 0.225672 0.226877 0.224103 0.358323 0.353236</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.243099 -0.090622 -0.095498 -0.094322 -0.147207 0.123045 0.018862 0.040602 -0.031778 0.019260 -0.111455 0.330051 0.308314 -0.012351 0.092166 0.105118 0.113732 -0.073702 -0.068439 -0.267543 -0.174457 -0.184006 -0.029025 -0.043419 0.017012 0.012563</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.11651786e-02 -1.32908299e+00 -1.26816916e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.08977241e+02 1.33027383e+01 2.80476742e+02 -1.04246219e+01 1.03011403e+01 1.72158528e+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">-8.4617 -4.2512 -0.0022 -0.0019 -0.0010 5.8645 13.8626 17.3849 25.3781</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">13.7929 17.0531 25.2957 27.2768 30.3557 41.6582 60.2428 90.9302 97.5793 124.5747 146.4262 158.2364 166.1853 205.8510 243.5962 250.1350 255.1796 271.8805 285.0340 305.0424 331.4987 358.1926 367.4436 385.4481 415.9709 437.2458 441.0668 458.0291 464.0878 481.2359 515.3742 523.0857 538.1920 540.7166 561.8090 585.4746 593.1902 605.3813 657.2165 683.8905 687.4231 695.0479 705.4349 714.4766 750.3614 754.6872 756.3648 770.3664 777.0638 788.5956 820.3001 825.4481 831.0240 840.1997 842.2738 845.8648 866.6184 879.6521 907.7717 915.0372 937.9275 939.6262 967.3102 970.5865 980.7461 994.2143 1004.2699 1031.0178 1035.5612 1039.0095 1058.6521 1062.5939 1072.7681 1080.5950 1082.2035 1123.1107 1141.6543 1146.6580 1150.6361 1166.3250 1169.3310 1170.6108 1185.8638 1195.5958 1203.8791 1210.8076 1213.7026 1236.2583 1239.5893 1245.5241 1250.8627 1275.2023 1296.4825 1301.4358 1306.9194 1311.5457 1328.7156 1329.9414 1359.6028 1363.2570 1396.7793 1400.6988 1436.5026 1439.2495 1447.7741 1461.7488 1475.2963 1478.7320 1488.9152 1494.0076 1495.3813 1551.3812 1602.0435 1604.1357 1615.7262 1616.2006 2895.8198 2935.2009 2962.5267 2994.9426 3007.8183 3016.1322 3016.4040 3030.9131 3094.6723 3106.5413 3112.7122 3133.0874 3134.4370 3147.6087 3149.5753 3164.7826 3164.8547 3166.1629 3191.6890 3230.9559 3578.9808 3584.0503</array>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="48">31.97207 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">366.14020</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 0.0064 -0.00277 -0.00638 0.99995 0.00764 0.00282 -0.00762 0.99997</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01139 0.00664 0.00481</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.23738 0.13825 0.10026</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1003307.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="138">19.84 24.54 36.39 39.25 43.68 59.94 86.68 130.83 140.39 179.23 210.67 227.67 239.10 296.17 350.48 359.89 367.15 391.17 410.10 438.89 476.95 515.36 528.67 554.57 598.49 629.10 634.60 659.00 667.72 692.39 741.51 752.60 774.34 777.97 808.32 842.37 853.47 871.01 945.59 983.96 989.05 1000.02 1014.96 1027.97 1079.60 1085.83 1088.24 1108.38 1118.02 1134.61 1180.23 1187.63 1195.66 1208.86 1211.84 1217.01 1246.87 1265.62 1306.08 1316.53 1349.47 1351.91 1391.74 1396.46 1411.07 1430.45 1444.92 1483.40 1489.94 1494.90 1523.16 1528.83 1543.47 1554.73 1557.05 1615.90 1642.58 1649.78 1655.51 1678.08 1682.40 1684.25 1706.19 1720.19 1732.11 1742.08 1746.25 1778.70 1783.49 1792.03 1799.71 1834.73 1865.35 1872.47 1880.36 1887.02 1911.72 1913.49 1956.16 1961.42 2009.65 2015.29 2066.80 2070.76 2083.02 2103.13 2122.62 2127.56 2142.21 2149.54 2151.52 2232.09 2304.98 2307.99 2324.67 2325.35 4166.43 4223.09 4262.41 4309.05 4327.57 4339.54 4339.93 4360.80 4452.54 4469.61 4478.49 4507.81 4509.75 4528.70 4531.53 4553.41 4553.51 4555.40 4592.12 4648.62 5149.35 5156.64</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.382140</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.405829</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.406774</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.325026</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1469.511365</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1469.487675</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1469.486731</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1469.568479</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">254.662</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">93.211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">172.052</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.587</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.834</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">252.884</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">87.250</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">92.632</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.372</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.951</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.168</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.018</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.806</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.179</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.449</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.640</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.502</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.028</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.718</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.478</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.080</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.730</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.695</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.503</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.389</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.253</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.558</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.130</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.539</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.090</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.501</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.018</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.436</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.906</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.389</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.835</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.381</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.823</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.330</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.754</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.292</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.707</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.216</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.621</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.199</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.603</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.166</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.569</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.160</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.564</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.114</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.520</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.063</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.475</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.046</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.462</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.020</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.440</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.186362e+27</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">26.270357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">60.489733</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.447289e+11</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">10.650589</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">24.523887</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.275376e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.439926</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.433649</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.151301e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.179842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.532198</scalar>
                     </list>
                  </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">0.1555 -3.3782 -0.3223</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3971</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.0659 -138.1726 -157.5732</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9867 -2.9029 8.9594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8713 8.7647 -10.6360 5.9867 -2.9029 8.9594</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.4047 -86.9836 28.4856 -29.2769 -38.8770 -43.1705 16.4291 -21.4375 -59.7580 6.2812</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8177.2362 -3962.7737 -1169.4275 291.0749 -81.1384 163.8737 79.1071 8.0493 44.1628 -1951.8243 -1733.4788 -948.0431 174.4005 -11.8960 -48.8673</array>
                  </list>
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                        x3="3.727967"
                        y3="-0.410529"
                        z3="-0.163199"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.052573"
                        y3="-4.152165"
                        z3="2.134314"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.083117"
                        y3="1.328949"
                        z3="-2.12839"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.889932"
                        y3="0.904424"
                        z3="-2.368189"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.05853"
                        y3="0.22707"
                        z3="-0.173228"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.11381"
                        y3="-0.544378"
                        z3="-0.411679"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.131645"
                        y3="0.591444"
                        z3="-1.537809"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.696417"
                        y3="0.117729"
                        z3="-1.515208"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.936064"
                        y3="-0.421458"
                        z3="-0.201979"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.09402"
                        y3="0.251004"
                        z3="3.354348"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.256204"
                        y3="1.98639"
                        z3="3.066012"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.409992"
                        y3="2.104423"
                        z3="1.255319"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.172746"
                        y3="0.833869"
                        z3="2.262245"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.913693"
                        y3="2.243432"
                        z3="0.210711"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.989858"
                        y3="2.522823"
                        z3="1.606644"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.105975"
                        y3="1.570832"
                        z3="-0.985121"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.862176"
                        y3="-0.110734"
                        z3="-1.493476"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.449885"
                        y3="-1.861597"
                        z3="2.294348"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.921188"
                        y3="-4.36538"
                        z3="3.046076"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.846863"
                        y3="0.317461"
                        z3="1.643225"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.253146"
                        y3="-0.919164"
                        z3="0.682299"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.537144"
                        y3="-5.11051"
                        z3="2.314574"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.136923"
                        y3="1.613273"
                        z3="-3.187775"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.33486"
                        y3="1.418492"
                        z3="-3.231166"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.869022"
                        y3="-0.346741"
                        z3="0.287948"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.731832"
                        y3="-1.159866"
                        z3="0.25063"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.998595"
                        y3="0.303965"
                        z3="-2.142721"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.769313"
                        y3="0.024934"
                        z3="-1.716669"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.012146"
                        y3="2.574256"
                        z3="-2.865319"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.170652"
                        y3="2.214232"
                        z3="-3.662437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.30189999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22N2O2S/c24-18-8-3-1-6-16(18)14-22-11-12-23(21(22)20-10-5-13-26-20)15-17-7-2-4-9-19(17)25/h1-10,13,21,24-25H,11-12,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,25,26,15,18,19,21,22,14,7,8,20,9,10,12,13,16,17,11,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:48SOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s1s6;s9;s10;s11;s14;s2s12;s3s13;s12;s13;s1s15;s16;s17;s18;s19;s21s23;s22s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
