<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192697</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.16014"
                        y3="-0.20858"
                        z3="0.85798"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.65515"
                        y3="-1.03305"
                        z3="-0.53135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.23683"
                        y3="0.7269"
                        z3="1.09635"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.87862"
                        y3="-1.22561"
                        z3="1.83417"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.3503"
                        y3="-0.04653"
                        z3="0.04967"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.89375"
                        y3="0.73958"
                        z3="-1.2758"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.93965"
                        y3="-3.50046"
                        z3="-0.28294"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.52213"
                        y3="2.96815"
                        z3="0.92417"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.92929"
                        y3="0.4093"
                        z3="0.1643"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2897"
                        y3="0.2496"
                        z3="-1.23547"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.47903"
                        y3="-1.51282"
                        z3="0.32736"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.26456"
                        y3="0.75993"
                        z3="0.9187"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.15046"
                        y3="0.02366"
                        z3="-0.66689"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.42343"
                        y3="0.69329"
                        z3="-0.45144"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51733"
                        y3="-0.06085"
                        z3="0.0840"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.73235"
                        y3="-2.03918"
                        z3="-0.4137"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.55368"
                        y3="2.10445"
                        z3="0.20827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.77214"
                        y3="0.60408"
                        z3="0.27195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.01212"
                        y3="-1.32203"
                        z3="-0.33882"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.6174"
                        y3="2.06531"
                        z3="-0.76336"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.32235"
                        y3="-1.43119"
                        z3="0.4127"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.10502"
                        y3="-2.03573"
                        z3="0.19595"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.91662"
                        y3="1.94242"
                        z3="-0.04599"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.83219"
                        y3="2.68557"
                        z3="-0.56162"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.34177"
                        y3="-0.14726"
                        z3="0.92542"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.88964"
                        y3="1.47642"
                        z3="0.47209"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.87858"
                        y3="0.81999"
                        z3="-1.99138"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.32621"
                        y3="-0.81359"
                        z3="-1.56538"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.53751"
                        y3="-1.74963"
                        z3="1.41014"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.57836"
                        y3="-2.03865"
                        z3="-0.05671"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.86154"
                        y3="0.93382"
                        z3="1.93782"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.21904"
                        y3="0.20353"
                        z3="1.05171"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.81129"
                        y3="1.75609"
                        z3="-1.29078"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.64643"
                        y3="-1.52352"
                        z3="-0.04318"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.66349"
                        y3="-1.78347"
                        z3="-1.49591"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.94052"
                        y3="1.90922"
                        z3="-0.81841"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.61246"
                        y3="2.68096"
                        z3="0.07042"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.92486"
                        y3="-1.84545"
                        z3="-0.50382"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.78616"
                        y3="2.64504"
                        z3="-1.17583"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.13516"
                        y3="-2.01625"
                        z3="0.85791"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.96801"
                        y3="-3.09093"
                        z3="0.44452"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.88084"
                        y3="2.45238"
                        z3="0.10006"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.9710"
                        y3="3.73841"
                        z3="-0.80113"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.16901"
                        y3="-4.02014"
                        z3="-0.69025"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.01079"
                        y3="-3.7783"
                        z3="0.69034"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.43469"
                        y3="2.52745"
                        z3="0.9825"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.21717"
                        y3="3.15748"
                        z3="1.87327"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.59805"
                        y3="-1.23949"
                        z3="-0.58882"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a8 a47" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C 16 H 24 N 4 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.26119999999975</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/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19,21H,7-12,17-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,20,21,19,23,16,17,10,11,12,9,14,15,13,18,7,8,6,5,2,3,4,1/E:(7,8)(10,11)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:48SOO1O1NNNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5;s6s9;s5;s5;s6;s13;s14;s7s11;s8s12;s1s15;s13;s14;s15;s19s21;s18;s20s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s7;s7;s8;s8;s2;/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-774.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=000192697.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192697</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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 4 18 48 9 11 12 10 13 33 16 44 45 17 46 47 10 25 26 27 28 16 29 30 17 31 32 14 19 15 20 18 21 34 35 36 37 23 22 38 24 39 22 40 41 24 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.6897 1.4461 1.4376 1.7118 0.9669 1.4967 1.4979 1.4972 1.48 1.4049 1.02 1.4817 1.0148 1.0147 1.482 1.0151 1.0147 1.5472 1.111 1.1113 1.1151 1.1138 1.5482 1.1099 1.1114 1.5479 1.1096 1.1128 1.4544 1.392 1.4325 1.4203 1.4325 1.4226 1.113 1.1141 1.1144 1.1123 1.3831 1.4106 1.0859 1.3788 1.0942 1.3764 1.096 1.0927 1.4121 1.1005 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 2 3 3 4 1 9 9 11 10 10 13 16 16 44 17 17 46 5 5 5 10 10 25 6 6 6 9 9 27 5 5 5 16 16 29 5 5 5 17 17 31 6 6 14 13 13 15 14 14 18 7 7 7 11 11 34 8 8 8 12 12 36 1 1 15 13 13 22 14 14 24 15 15 22 19 19 21 18 18 24 20 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">3 4 18 4 18 18 48 11 12 12 13 33 33 44 45 45 46 47 47 10 25 26 25 26 26 9 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 14 19 19 15 20 20 18 21 21 11 34 35 34 35 35 12 36 37 36 37 37 15 23 23 22 38 38 24 39 39 22 40 40 21 41 41 24 42 42 23 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">103.4774 105.6949 100.8186 119.4413 110.6727 114.1763 116.0226 111.4396 111.794 111.543 121.3687 113.9918 117.0096 111.3071 111.3773 107.3386 111.2361 111.3563 107.3047 106.9624 113.7029 110.336 110.4558 109.5675 105.8083 112.3579 108.076 109.8083 110.0088 110.6676 105.6735 108.2787 113.2191 109.2342 110.5946 109.2545 106.1927 108.3933 113.3115 108.8952 110.6863 109.205 106.2666 118.6946 121.3941 119.813 118.7745 122.1236 119.1004 118.2681 119.2618 122.4698 113.9732 108.2188 108.7064 110.3641 109.6862 105.5328 113.9889 108.6815 108.1052 109.6033 110.427 105.6856 122.3315 116.9585 120.6957 120.0978 121.0602 118.833 121.5158 119.3969 119.0871 120.5257 120.4255 119.0411 121.5153 118.5341 119.9499 120.8592 120.6232 118.5175 119.5554 121.0118 119.431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">3 4 18 2 2 3 3 4 4 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 33 33 33 10 10 33 33 44 44 44 45 45 45 46 46 46 47 47 47 5 5 5 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 19 19 6 6 14 14 13 13 20 20 13 13 15 15 14 14 21 21 14 14 18 18 1 1 15 15 13 13 38 38 14 14 39 39 15 15 40 40 18 18 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">2 2 2 18 18 18 18 18 18 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">48 48 48 15 23 15 23 15 23 10 25 26 10 25 26 16 29 30 16 29 30 17 31 32 17 31 32 9 27 28 9 27 28 14 19 14 19 11 34 35 11 34 35 12 36 37 12 36 37 6 27 28 6 27 28 6 27 28 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 15 20 15 20 22 38 22 38 18 21 18 21 24 39 24 39 1 23 1 23 22 40 22 40 24 42 24 42 21 41 21 41 23 43 23 43 19 41 19 41 20 43 20 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">38.8694 -87.456 153.4135 77.6061 -101.0258 -173.3851 7.9831 -35.2039 146.1643 89.7151 -32.4899 -151.176 -144.7018 93.0931 -25.5929 -153.9604 83.029 -35.0746 80.3174 -42.6932 -160.7967 78.9289 -44.3454 -162.3712 -155.545 81.1807 -36.8451 73.045 -165.3921 -50.582 -75.5504 46.0124 160.8225 -165.1646 18.4485 -17.4636 166.1495 -62.2653 174.5529 60.4048 57.4828 -65.699 -179.8471 -63.2864 59.2688 173.5246 56.357 178.9122 -66.832 176.8552 56.4024 -59.9984 -58.9274 -179.3802 64.219 57.2504 -63.2024 -179.6033 176.9044 -61.0883 54.7719 -58.5082 63.4991 179.3593 58.0314 -179.9613 -64.1011 176.2387 54.1896 -61.8436 -58.9179 179.0329 62.9997 57.735 -64.3141 179.6526 -175.7369 3.8147 0.7086 -179.7398 176.0862 -2.8092 -0.2609 -179.1564 179.0254 -1.1847 -0.54 179.2499 -179.5963 0.2386 -0.046 179.7888 -178.0487 0.533 2.1686 -179.2497 1.2461 -177.732 -178.9733 2.0487 178.7193 -1.4208 0.0637 179.9236 0.3066 179.992 179.2265 -1.0881 0.6499 -179.835 -179.1854 0.3297 -0.805 179.514 178.1871 -1.4939 -0.6617 179.8155 179.4755 -0.0473</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</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= 19306 NPrTT= 96716 LenC2= 15150 LenP2D= 46184.</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= 296 RedAO= T EigKep= 2.65D-04 NBF= 296</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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 264</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">0.00128 0.00209 0.00231 0.00237 0.00272 0.00404 0.00446 0.00570 0.00609 0.00612 0.00726 0.01017 0.01481 0.01626 0.01677 0.01736 0.01760 0.01802 0.01863 0.01944 0.02016 0.02035 0.02049 0.02112 0.02128 0.02166 0.02192 0.02228 0.02313 0.02462 0.02541 0.03794 0.03800 0.03956 0.04014 0.04166 0.04333 0.05300 0.05306 0.05366 0.05380 0.05412 0.05469 0.09017 0.09272 0.09431 0.09592 0.09716 0.09754 0.10376 0.12438 0.12715 0.12853 0.12867 0.13066 0.13135 0.13345 0.15052 0.15846 0.15990 0.16000 0.16000 0.16001 0.16002 0.16008 0.16029 0.16031 0.16056 0.16088 0.16469 0.18806 0.19247 0.19372 0.20396 0.21597 0.21961 0.21978 0.22056 0.22081 0.22163 0.22317 0.22504 0.23278 0.23597 0.24436 0.24985 0.25524 0.27086 0.27229 0.27779 0.27848 0.28124 0.31246 0.31756 0.32119 0.32160 0.32292 0.32321 0.32378 0.32410 0.32447 0.32469 0.32592 0.32635 0.32659 0.32771 0.32892 0.33162 0.33702 0.33755 0.34188 0.34374 0.34409 0.34511 0.34739 0.34991 0.35348 0.36365 0.37507 0.38730 0.40629 0.42269 0.42872 0.43140 0.43631 0.44594 0.45148 0.45187 0.45199 0.45548 0.47077 0.47986 0.48233 0.48614 0.50812 0.53751 0.69091 0.97825</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.32522839D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00123914 0.00000095</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000059 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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</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">0.000066 0.000010 0.006916 0.001239</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">-1.204968e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 4 18 48 9 11 12 10 13 33 16 44 45 17 46 47 10 25 26 27 28 16 29 30 17 31 32 14 19 15 20 18 21 34 35 36 37 23 22 38 24 39 22 40 41 24 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.863 1.619 1.6204 1.8882 1.0017 1.479 1.4833 1.4828 1.4682 1.392 1.0168 1.4721 1.0235 1.0236 1.4725 1.0236 1.0238 1.5543 1.1156 1.1055 1.1044 1.1069 1.5564 1.1195 1.1083 1.5563 1.1198 1.1067 1.4604 1.4127 1.4605 1.43 1.4331 1.4286 1.1068 1.1053 1.1052 1.1073 1.3896 1.4185 1.0933 1.3982 1.0959 1.3972 1.0914 1.0956 1.4229 1.0945 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 2 3 3 4 1 9 9 11 10 10 13 16 16 44 17 17 46 5 5 5 10 10 25 6 6 6 9 9 27 5 5 5 16 16 29 5 5 5 17 17 31 6 6 14 13 13 15 14 14 18 7 7 7 11 11 34 8 8 8 12 12 36 1 1 15 13 13 22 14 14 24 15 15 22 19 19 21 18 18 24 20 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">3 4 18 4 18 18 48 11 12 12 13 33 33 44 45 45 46 47 47 10 25 26 25 26 26 9 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 14 19 19 15 20 20 18 21 21 11 34 35 34 35 35 12 36 37 36 37 37 15 23 23 22 38 38 24 39 39 22 40 40 21 41 41 24 42 42 23 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">108.958 107.393 96.1457 118.6345 108.9364 114.282 106.8783 114.491 114.3306 114.3959 124.928 116.5292 118.5295 115.0847 115.137 112.4153 114.9 115.0142 112.299 111.0015 112.417 109.0318 109.5629 108.2504 106.3894 113.808 108.7671 109.6505 108.0647 109.9441 106.3162 112.8391 111.9097 108.7364 108.9198 107.9636 106.1833 112.8211 111.9739 108.5035 108.8866 108.0162 106.3621 119.9814 121.3807 118.6346 118.9427 122.0795 118.9766 115.3388 120.3044 124.3565 114.8406 108.3202 109.1095 109.5224 108.4823 106.2223 114.8442 109.039 108.2583 108.4437 109.5828 106.339 121.1427 113.28 125.5773 120.9933 120.1671 118.8375 122.4541 120.501 117.0447 119.0266 120.3284 120.6393 122.0961 118.5751 119.3267 117.8498 120.4223 121.7277 119.801 120.5559 119.6424</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">3 4 18 2 2 3 3 4 4 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 33 33 33 10 10 33 33 44 44 44 45 45 45 46 46 46 47 47 47 5 5 5 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 19 19 6 6 14 14 13 13 20 20 13 13 15 15 14 14 21 21 14 14 18 18 1 1 15 15 13 13 38 38 14 14 39 39 15 15 40 40 18 18 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">2 2 2 18 18 18 18 18 18 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">48 48 48 15 23 15 23 15 23 10 25 26 10 25 26 16 29 30 16 29 30 17 31 32 17 31 32 9 27 28 9 27 28 14 19 14 19 11 34 35 11 34 35 12 36 37 12 36 37 6 27 28 6 27 28 6 27 28 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 15 20 15 20 22 38 22 38 18 21 18 21 24 39 24 39 1 23 1 23 22 40 22 40 24 42 24 42 21 41 21 41 23 43 23 43 19 41 19 41 20 43 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">72.36 -57.3265 -175.176 72.4788 -107.6095 -175.0393 4.8724 -39.7563 140.1554 83.5022 -39.6147 -157.3362 -141.7415 95.1416 -22.58 -145.5928 91.1357 -25.8418 79.6808 -43.5908 -160.5683 78.7601 -44.5032 -161.5919 -146.44 90.2967 -26.7921 82.2958 -157.1812 -41.3073 -96.3548 24.1683 140.0422 178.2204 -1.1084 -3.1538 177.5173 -67.8782 169.3575 54.1334 65.3354 -57.4289 -172.653 -68.6748 53.2354 168.5271 64.0298 -174.06 -58.7684 -178.513 60.5703 -55.0695 -53.7682 -174.6849 69.6752 61.8576 -59.0591 -174.699 -177.9944 -55.8785 59.6548 -53.0786 69.0373 -175.4294 61.8102 -176.0739 -60.5406 -178.3198 59.4477 -56.2359 -53.3584 -175.5909 68.7255 61.7514 -60.4811 -176.1647 -179.6385 -0.0418 -0.2913 179.3054 179.2194 -1.3139 -0.1183 179.3485 -179.8582 0.3523 0.5324 -179.2571 179.9526 -0.2353 -0.4508 179.3613 179.4135 -0.4868 -0.8066 179.2931 0.003 -179.1407 -179.7666 1.0898 -179.6037 0.2486 0.3033 -179.8444 0.4956 179.9631 -178.9781 0.4894 0.254 179.9495 -179.5643 0.1313 -0.4298 -179.8935 178.7111 -0.7525 -0.1632 -179.8616 179.9865</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.160138"
                                 y3="-0.208577"
                                 z3="0.857978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.655154"
                                 y3="-1.033053"
                                 z3="-0.531346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.23683"
                                 y3="0.726901"
                                 z3="1.09635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.878623"
                                 y3="-1.225614"
                                 z3="1.834173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.350295"
                                 y3="-0.046526"
                                 z3="0.049667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.89375"
                                 y3="0.739576"
                                 z3="-1.275804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.939654"
                                 y3="-3.500463"
                                 z3="-0.28294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.522131"
                                 y3="2.968145"
                                 z3="0.92417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.929293"
                                 y3="0.409295"
                                 z3="0.164301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.289697"
                                 y3="0.249598"
                                 z3="-1.235467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.479032"
                                 y3="-1.512816"
                                 z3="0.327362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.264558"
                                 y3="0.75993"
                                 z3="0.918699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.150458"
                                 y3="0.023663"
                                 z3="-0.66689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.42343"
                                 y3="0.693288"
                                 z3="-0.451435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.51733"
                                 y3="-0.060846"
                                 z3="0.084003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.732352"
                                 y3="-2.039179"
                                 z3="-0.413699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.553684"
                                 y3="2.10445"
                                 z3="0.20827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.77214"
                                 y3="0.604079"
                                 z3="0.271951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.012116"
                                 y3="-1.322026"
                                 z3="-0.338821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.617398"
                                 y3="2.065309"
                                 z3="-0.763358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.322352"
                                 y3="-1.431186"
                                 z3="0.412703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.105021"
                                 y3="-2.035735"
                                 z3="0.19595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.916616"
                                 y3="1.942415"
                                 z3="-0.045989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.832186"
                                 y3="2.685569"
                                 z3="-0.561622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.34177"
                                 y3="-0.147256"
                                 z3="0.925421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.889635"
                                 y3="1.476418"
                                 z3="0.472092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.87858"
                                 y3="0.819985"
                                 z3="-1.991378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.326212"
                                 y3="-0.81359"
                                 z3="-1.565379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.537513"
                                 y3="-1.749633"
                                 z3="1.410139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.578355"
                                 y3="-2.038655"
                                 z3="-0.056706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.861541"
                                 y3="0.933815"
                                 z3="1.937822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.21904"
                                 y3="0.203529"
                                 z3="1.051706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.811288"
                                 y3="1.756091"
                                 z3="-1.290778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.646434"
                                 y3="-1.523519"
                                 z3="-0.04318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.663491"
                                 y3="-1.783469"
                                 z3="-1.495913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.940517"
                                 y3="1.909217"
                                 z3="-0.818407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.612459"
                                 y3="2.680957"
                                 z3="0.070418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.924861"
                                 y3="-1.845449"
                                 z3="-0.503821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.786157"
                                 y3="2.645039"
                                 z3="-1.175827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.135162"
                                 y3="-2.016249"
                                 z3="0.857914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.968005"
                                 y3="-3.090928"
                                 z3="0.444515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.880844"
                                 y3="2.452382"
                                 z3="0.100057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.970998"
                                 y3="3.738406"
                                 z3="-0.80113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.169014"
                                 y3="-4.020136"
                                 z3="-0.690251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.010789"
                                 y3="-3.778296"
                                 z3="0.690339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.434691"
                                 y3="2.527452"
                                 z3="0.982495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.217167"
                                 y3="3.157475"
                                 z3="1.873266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.598046"
                                 y3="-1.239486"
                                 z3="-0.588819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a8 a47" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.26119999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19,21H,7-12,17-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,20,21,19,23,16,17,10,11,12,9,14,15,13,18,7,8,6,5,2,3,4,1/E:(7,8)(10,11)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:48SOO1O1NNNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5;s6s9;s5;s5;s6;s13;s14;s7s11;s8s12;s1s15;s13;s14;s15;s19s21;s18;s20s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s7;s7;s8;s8;s2;/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>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2397 1.1276 -0.2841</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3963</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-179.6797 -148.9739 -158.2836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3391 -29.4424 -2.9519</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.3673 13.3385 4.0288 4.3391 -29.4424 -2.9519</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.7270 -42.1848 -36.1148 99.2619 -17.0080 -0.3513 -59.0431 10.0901 -7.2547 11.9088</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17164.1378 -2596.8430 -748.3499 -832.8058 -1588.9088 144.7257 -63.4915 -311.1860 54.4428 -3784.7572 -2901.4472 -527.6333 -53.1083 -249.0250 -76.9462</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="5.467274"
                                 y3="-0.282524"
                                 z3="0.695861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.623819"
                                 y3="-1.430381"
                                 z3="-0.763099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.709081"
                                 y3="0.756202"
                                 z3="0.683499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.235346"
                                 y3="-1.199911"
                                 z3="2.011239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.431946"
                                 y3="-0.023829"
                                 z3="0.173519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.88986"
                                 y3="0.936688"
                                 z3="-0.883211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.777418"
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                                 z3="-0.563435">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="-6.911111"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.064661"
                                 y3="0.513872"
                                 z3="0.343665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.270456"
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                                 z3="-0.990795">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-4.529497"
                                 y3="-1.500242"
                                 z3="0.277996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.476299"
                                 y3="0.713657"
                                 z3="0.92466">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.186474"
                                 y3="0.186646"
                                 z3="-0.417759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.525437"
                                 y3="0.76927"
                                 z3="-0.392555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="2.639656"
                                 y3="-0.040683"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-2.102449"
                                 z3="-0.665256">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="2.036458"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.917536"
                                 y3="0.60791"
                                 z3="0.087131">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.019097"
                                 y3="-1.14485"
                                 z3="0.02375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.781151"
                                 y3="2.104575"
                                 z3="-0.835951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.41901"
                                 y3="-1.383477"
                                 z3="0.527687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.124442"
                                 y3="-1.907138"
                                 z3="0.481075">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="4.163265"
                                 y3="1.906323"
                                 z3="-0.342698">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.059523"
                                 y3="2.670469"
                                 z3="-0.814362">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.495483"
                                 y3="-0.01631"
                                 z3="1.143321">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.129825"
                                 y3="1.572181"
                                 z3="0.656548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-2.806134"
                                 y3="1.060339"
                                 z3="-1.738267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.269795"
                                 y3="-0.587502"
                                 z3="-1.379653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.737153"
                                 y3="-1.832002"
                                 z3="1.326895">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.551177"
                                 y3="-1.94207"
                                 z3="0.002224">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-5.154451"
                                 y3="0.94529"
                                 z3="1.971874">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-6.3707"
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                                 z3="1.009133">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-0.727249"
                                 y3="1.903047"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-6.588468"
                                 y3="-1.625729"
                                 z3="-0.459153">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.352971"
                                 y3="-1.839514"
                                 z3="-1.707348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.293796"
                                 y3="1.790339"
                                 z3="-0.779478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.012628"
                                 y3="2.675228"
                                 z3="0.064128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.973839"
                                 y3="-1.602331"
                                 z3="0.02559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.965415"
                                 y3="2.730685"
                                 z3="-1.214731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.248928"
                                 y3="-1.984456"
                                 z3="0.903596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.949342"
                                 y3="-2.935823"
                                 z3="0.815042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.177046"
                                 y3="2.317667"
                                 z3="-0.31228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.2200"
                                 y3="3.695076"
                                 z3="-1.161884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.983618"
                                 y3="-4.11329"
                                 z3="-0.899597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.132869"
                                 y3="-3.897022"
                                 z3="0.335928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.841476"
                                 y3="2.400006"
                                 z3="0.995656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.605913"
                                 y3="3.184317"
                                 z3="1.861425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.382099"
                                 y3="-2.053591"
                                 z3="-0.562803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a47" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.26119999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19,21H,7-12,17-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,20,21,19,23,16,17,10,11,12,9,14,15,13,18,7,8,6,5,2,3,4,1/E:(7,8)(10,11)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:48SOO1O1NNNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5;s6s9;s5;s5;s6;s13;s14;s7s11;s8s12;s1s15;s13;s14;s15;s19s21;s18;s20s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.862966 0.000000 1.619008 2.837530 0.000000 1.620373 2.810868 2.785886 0.000000 9.916367 10.196767 11.179938 9.910445 0.000000 6.662815 6.931483 7.760867 7.103594 3.819116 0.000000 11.780553 11.600443 13.270686 11.553684 3.856084 6.650209 0.000000 12.764998 13.348188 13.778996 12.839560 3.855834 6.571959 6.661001 0.000000 8.576258 8.971886 9.782650 8.637591 1.479034 2.532539 4.979110 4.528355 0.000000 7.953123 8.118059 9.139465 8.250311 2.500216 1.468203 5.344641 5.563956 1.554277 0.000000 10.079330 10.206792 11.470031 9.922021 1.483316 4.531444 2.552372 4.983206 2.491327 3.242221 0.000000 10.991202 11.430575 12.187840 10.935344 1.482825 4.934933 4.536862 2.552631 2.488668 3.743866 2.493181 0.000000 5.417298 5.683200 6.639394 5.771800 4.660871 1.392014 7.045477 7.695011 3.355104 2.536458 5.056684 5.843529 0.000000 4.222440 4.666101 5.294169 4.839351 6.036544 2.470310 8.492204 8.786914 4.655776 3.856083 6.500966 7.124778 1.460448 0.000000 2.901305 3.401336 4.188573 3.429540 7.072083 3.790169 9.147395 10.008344 5.736697 5.052035 7.318563 8.193273 2.516043 1.460513 0.000000 11.309119 11.255475 12.719238 11.208238 2.532730 5.619111 1.472142 5.346440 3.787828 4.216069 1.556388 3.236737 6.238078 7.697530 8.538226 0.000000 11.613719 12.077138 12.685002 11.735624 2.531954 5.250339 5.654649 1.472520 3.222966 4.146249 3.794347 1.556261 6.396370 7.560768 8.792350 4.243496 0.000000 1.888151 2.790864 2.858386 2.950768 8.373793 4.915355 10.573569 11.087062 6.987541 6.283190 8.708220 9.431690 3.788561 2.445050 1.433067 9.935186 9.924647 0.000000 5.556796 5.666884 6.986068 5.582329 4.592484 2.445727 6.307548 8.040398 3.516144 2.968364 4.569535 5.870695 1.412738 2.471079 2.844519 5.752509 6.725317 4.274811 0.000000 4.651042 5.221812 5.330228 5.563954 6.644675 2.915561 9.450504 8.903557 5.234857 4.379609 7.352541 7.596380 2.529097 1.430045 2.490337 8.507306 7.757079 2.766988 3.795087 0.000000 3.245350 3.455305 4.796583 3.188475 6.993546 4.280469 8.550807 10.244045 5.805553 5.258731 6.953973 8.178720 2.888489 2.505920 1.428597 8.150058 9.002245 2.530867 2.463834 3.799062 0.000000 4.641734 4.692511 6.190520 4.443096 5.874938 3.742464 7.173841 9.337170 4.840326 4.386609 5.672199 7.115836 2.464065 2.843798 2.435214 6.835230 8.062253 3.779157 1.418456 4.273133 1.397247 0.000000 2.751381 3.666544 2.976078 4.042161 8.824376 5.173627 11.347437 11.187641 7.392762 6.628504 9.357032 9.795399 4.333334 2.872892 2.510357 10.569457 10.082871 1.389608 5.159270 2.440710 3.823974 4.945253 0.000000 4.098561 4.836859 4.384892 5.262895 8.022298 4.313741 10.816352 10.127187 6.595269 5.777150 8.728190 8.928246 3.818518 2.479092 2.889570 9.898661 9.044579 2.408947 4.950079 1.398191 4.318081 5.135872 1.422895 0.000000 7.979762 8.459143 9.248362 7.868921 2.165747 2.755550 5.123803 5.254081 1.115574 2.195780 2.662340 3.076675 3.109832 4.375369 5.241546 4.162966 4.082636 6.529318 2.974921 5.167714 5.138131 4.137349 7.088278 6.473746 0.000000 8.794976 9.362535 9.872721 8.916040 2.115676 2.791443 5.903732 3.994323 1.105514 2.171212 3.397376 2.512944 3.751224 4.839086 6.017146 4.626773 2.844577 7.135780 4.206947 5.160299 6.288250 5.498658 7.368806 6.455838 1.778382 0.000000 8.727975 8.844137 9.823277 9.156032 2.733791 2.102027 5.618833 5.215857 2.167926 1.104356 3.686715 3.786971 3.385674 4.545126 5.849937 4.361499 3.794015 6.981727 3.993682 4.790385 6.197493 5.401928 7.157920 6.152402 3.091799 2.470202 0.000000 8.016422 7.962395 9.310336 8.258350 2.721207 2.115144 4.670655 6.214886 2.194233 1.106890 2.947396 4.157468 2.749146 4.149576 5.154600 3.737654 4.759954 6.470203 2.742116 4.894186 5.124101 4.089571 6.977012 6.271807 2.596650 3.090307 1.769645 0.000000 10.340669 10.577293 11.752830 10.015918 2.166314 5.229902 2.765336 5.152753 3.044190 4.081483 1.119543 2.681140 5.600077 6.995939 7.690844 2.192184 4.187962 9.077105 4.979184 7.915986 7.214609 5.922783 9.796941 9.254479 2.890592 3.823785 4.635697 3.868079 0.000000 9.196069 9.221068 10.630978 9.043778 2.117722 4.019185 2.810529 5.908856 2.526842 2.888384 1.108320 3.407326 4.321788 5.768815 6.476874 2.171342 4.626902 7.892482 3.658261 6.746228 6.019242 4.700205 8.627961 8.102079 2.474903 3.599394 3.549487 2.320857 1.781406 0.000000 10.768323 11.370796 11.934783 10.609020 2.166860 5.132087 5.208468 2.767069 2.684103 4.164289 3.039805 1.119776 5.900116 7.088188 8.077815 4.056074 2.191811 9.271840 5.910116 7.571684 8.053952 7.055730 9.648868 8.843570 2.946402 2.494431 4.392377 4.680109 2.881577 3.845368 0.000000 11.847285 12.216886 13.101959 11.717948 2.113130 5.863143 3.999236 2.810431 3.401792 4.577915 2.526205 1.106749 6.711692 8.050249 9.057473 2.843980 2.170775 10.343605 6.577975 8.602766 8.921631 7.768805 10.778402 9.951424 3.878441 3.590587 4.608742 4.790873 2.525217 3.605699 1.782424 0.000000 6.824376 7.183375 7.745446 7.429793 4.381879 1.016763 7.464315 6.597674 3.104407 2.126728 5.300101 5.318872 2.079299 2.634458 4.082838 6.335272 5.357734 4.979224 3.351809 2.536545 4.850713 4.541021 4.957409 3.878681 3.477048 3.026746 2.317948 2.938205 6.015521 4.908885 5.503697 6.316584 0.000000 12.185203 12.217631 13.557435 12.086634 2.759881 6.262582 2.101514 4.680138 4.199955 4.819926 2.190547 2.936764 7.013291 8.460255 9.379516 1.106751 3.788024 10.754705 6.642616 9.171023 9.064612 7.775101 11.317628 10.567271 4.680884 4.840829 4.812187 4.536096 2.580674 3.088378 3.817910 2.251570 6.876732 0.000000 11.192736 11.024923 12.567696 11.240527 2.771762 5.320326 2.110533 5.590933 3.870587 3.905367 2.175961 3.668972 6.037700 7.473081 8.387997 1.105326 4.365486 9.754606 5.686684 8.198224 8.099818 6.837445 10.317573 9.586837 4.428953 4.708508 3.859596 3.343784 3.096114 2.485884 4.618574 3.471442 5.975775 1.769222 0.000000 12.033128 12.345155 13.125721 12.233185 2.768734 5.471929 5.381153 2.109847 3.649401 4.246357 3.880582 2.175231 6.685549 7.895106 9.160792 3.953840 1.105169 10.316028 7.008076 8.081256 9.364549 8.383948 10.466821 9.394702 4.624750 3.481447 3.689981 4.712422 4.470044 4.697222 3.095505 2.484748 5.580294 3.443684 3.862891 0.000000 10.907600 11.431288 11.893895 11.127845 2.762981 4.573531 6.314827 2.101468 2.923043 3.686353 4.208764 2.191636 5.784109 6.825506 8.120004 4.869951 1.107315 9.166361 6.317665 6.876862 8.480402 7.670434 9.217035 8.119815 3.839929 2.261111 3.274921 4.500338 4.688879 4.843461 2.579204 3.088493 4.521662 4.610350 4.861775 1.770900 0.000000 6.609016 6.646856 8.063670 6.531365 3.804216 2.698071 5.221125 7.463864 2.991826 2.630881 3.566067 5.142399 2.177917 3.470695 3.937082 4.715083 6.129845 5.367914 1.093258 4.698231 3.436775 2.168677 6.231864 5.935516 2.465803 3.888947 3.682161 2.164275 3.988568 2.599738 5.268387 5.734202 3.706849 5.635564 4.715520 6.360840 5.883095 0.000000 5.744261 6.262521 6.363298 6.639938 6.216598 2.601995 9.245708 8.169843 4.856374 3.965835 7.093873 7.081036 2.777418 2.199261 3.491885 8.179992 7.051643 3.862129 4.177216 1.095862 4.698435 4.940693 3.415591 2.132888 5.008413 4.649173 4.157972 4.637257 7.732869 6.611749 7.127050 8.115287 1.885137 8.752736 7.813540 7.332792 6.113555 4.906540 0.000000 2.803710 2.953808 4.419537 2.405876 7.960710 5.371716 9.279793 11.240849 6.812971 6.322438 7.818551 9.132899 3.979734 3.497633 2.192447 8.998674 10.019135 2.798931 3.451214 4.679804 1.091443 2.167474 4.186577 4.965439 6.076950 7.307475 7.274201 6.133597 7.998745 6.859715 8.963337 9.836565 5.929401 9.937813 8.990590 10.399298 9.522115 4.329974 5.651044 0.000000 5.240793 5.158258 6.842729 4.776412 6.152196 4.611189 6.895007 9.746238 5.313643 5.008398 5.689199 7.390506 3.442612 3.939275 3.429373 6.776858 8.486706 4.679538 2.167736 5.368733 2.156914 1.095622 5.925879 6.207925 4.527487 6.081679 6.049156 4.549081 5.815207 4.680052 7.325133 7.914500 5.486721 7.756190 6.876299 8.794438 8.221487 2.469830 6.019099 2.490188 0.000000 2.803850 3.801408 2.403514 4.216099 9.902088 6.248233 12.435008 12.164738 8.462250 7.708321 10.447097 10.844198 5.427540 3.967143 3.487731 11.663924 11.096404 2.160825 6.221445 3.442636 4.691564 5.907790 1.094478 2.204645 8.150701 8.396338 8.206429 8.064412 10.871890 9.717312 10.669611 11.838954 5.978435 12.409644 11.406561 11.492457 10.202892 7.301639 4.326990 4.868702 6.836921 0.000000 4.931811 5.675181 4.920986 6.171809 8.611959 4.957551 11.574600 10.385978 7.203034 6.380632 9.440301 9.426990 4.697349 3.467528 3.983338 10.575778 9.375421 3.402526 5.922533 2.169381 5.411833 6.202860 2.181846 1.093775 7.194102 6.937843 6.602148 6.966043 10.002945 8.887148 9.354849 10.481210 4.334997 11.180825 10.218858 9.710128 8.385665 6.860095 2.452753 6.043520 7.282372 2.539510 0.000000 11.244617 10.942320 12.764692 11.017621 4.263756 6.500877 1.023455 7.435175 5.161271 5.308724 2.901891 5.183634 6.741771 8.152563 8.699732 2.119478 6.318850 10.123927 5.889937 9.188471 8.017975 6.639410 10.964093 10.522299 5.210526 6.179217 5.675495 4.475094 3.197231 2.753065 5.819258 4.800460 7.374136 2.992907 2.441094 6.048456 6.856645 4.820707 9.073605 8.692425 6.287005 12.039155 11.328669 0.000000 12.155553 12.062831 13.663417 11.803279 4.233337 7.234652 1.023568 6.794665 5.373076 5.963632 2.884218 4.694257 7.561646 8.997479 9.585805 2.120155 5.938985 11.016667 6.746747 10.001209 8.915678 7.526571 11.838485 11.355843 5.379813 6.247660 6.320196 5.368378 2.682228 3.255508 5.204000 4.028084 8.067370 2.449182 3.002758 5.797939 6.672577 5.654866 9.834464 9.591573 7.163181 12.921173 12.139175 1.701197 0.000000 13.579716 14.109545 14.646441 13.601253 4.263306 7.348224 6.498624 1.023609 5.176926 6.228107 5.166834 2.905663 8.446579 9.608616 10.799362 5.291985 2.117860 11.929434 8.677512 9.799848 10.945835 9.960119 12.089198 11.053556 5.868563 4.795825 5.884191 6.753586 5.258938 6.184432 3.207695 2.757712 7.448605 4.460162 5.610028 2.432716 2.990965 8.007756 9.086060 11.925982 10.285046 13.084319 11.344093 7.360867 6.557983 0.000000 12.615046 13.332288 13.585739 12.627720 4.226980 6.727416 7.216235 1.023830 4.687786 5.866363 5.363193 2.873625 7.766417 8.776773 9.950334 5.943364 2.119318 10.978569 8.124623 8.876065 10.202590 9.358775 11.066464 10.042138 5.258833 4.016702 5.648662 6.597964 5.379725 6.250431 2.670615 3.240007 6.730173 5.340593 6.288472 3.002492 2.455200 7.615940 8.184957 11.169223 9.779208 12.013085 10.293194 7.969326 7.259220 1.700387 0.000000 2.357502 1.001747 3.091136 2.944402 11.027497 7.869296 12.252674 14.240922 9.831318 9.017318 10.957923 12.267510 6.589800 5.620026 4.299711 11.993782 12.971780 3.685115 6.454274 6.207550 4.164648 5.362283 4.544512 5.780963 9.266760 10.252304 9.772508 8.813168 11.280861 9.949958 12.186462 13.023170 8.157679 12.978036 11.792696 13.247681 12.352918 7.393218 7.256361 3.460038 5.673768 4.541235 6.588243 11.555748 12.681892 14.985773 14.212706 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4509914 0.0713249 0.0648421</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= 275 275 276 276 276 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= 19306 NPrTT= 96716 LenC2= 14937 LenP2D= 45270.</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= 296 RedAO= T EigKep= 2.95D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 273 273 274 274 274 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">-1464.36655947488</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.53883702442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172277549535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.73615633215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197319307730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1462.09853554960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.637620782553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.87525355472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.776718005122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.95463781913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079384264413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.05143032838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096792509253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09614813000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044717801619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09900469643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002856566428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09947345465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000468758214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09952693123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053476586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09953668684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009755608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09943660357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000100083272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09944360812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007004554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09944143421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002173917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09944407930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002645094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09944410279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09944410344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09944410370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09944410371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.09944410379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-1465.09944410</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.460813746784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.826558205213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.703867095049e+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=      285046 IEndB=      285046 NGot=   402653184 MDV=   402472691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472691 LenY=   402384634</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.66802016e+00 4.43629623e-01 -1.11772583e-01</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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037877895 0.006640929 -0.094102038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018561596 -0.025262492 -0.056941946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.134606858 0.126587715 0.038016580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041376470 -0.132273397 0.136593102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007737187 -0.004208286 0.023282944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003889610 -0.006080801 0.005859412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002589025 0.007158391 -0.002004443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005245707 -0.001222568 -0.005791228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006151069 0.001917131 -0.008546219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006037154 0.004484289 -0.007815733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003408811 0.006339614 -0.014501043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002877562 -0.001507712 -0.015110615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004768779 0.018012378 -0.010761101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006779627 0.000204081 -0.002215382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004381839 -0.010966182 0.005570608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004940185 -0.004260278 -0.004457694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003928500 0.005830547 -0.003023818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055993446 0.026558562 -0.023540300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463173 -0.007820206 0.001244474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014226567 -0.003184470 -0.003557587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017801161 -0.008025210 0.006577500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010541094 -0.007962040 -0.000698469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016339414 0.014914453 -0.000194451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006459759 0.006693269 0.001071984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000774883 -0.002348806 0.000696135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001483485 -0.002782853 -0.003015746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002105673 -0.002705737 0.006949566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000404180 0.006103949 0.001674354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001089451 0.000285378 0.004994612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002284217 0.001263331 -0.000813919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003527502 0.001223144 0.003992149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003050794 0.002891533 -0.001835461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277651 -0.000598211 -0.002130041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806968 -0.002629476 -0.000674593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002103709 -0.001033785 0.006272490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595789 -0.001206719 0.006535846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002901869 -0.001894310 0.001347562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004124105 -0.001624405 -0.000574036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001669720 0.002773121 -0.000892960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002400293 0.002412024 -0.002224076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422315 -0.001765294 0.000787551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001837776 -0.004056346 0.000413429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249263 0.003199747 -0.000735289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007638261 -0.007120341 -0.009668779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006142231 -0.003624089 0.012879848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013141381 -0.003415704 -0.003437298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006247559 0.007093014 0.011366971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023844637 -0.003006885 0.003137149</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.136593102</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026099594</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">-1465.18695448776</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696779218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013304421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696681720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000974975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696783131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001014104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696795361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696796251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696796603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696796617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696796626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696796622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1465.18696797</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.458931912632e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.707964106464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.646254463720e+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=      285046 IEndB=      285046 NGot=   402653184 MDV=   402472691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472691 LenY=   402384634</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="296">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="296">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="296">-88.315489 -18.797853 -18.779449 -18.779292 -14.033156 -13.999191 -13.977678 -13.977446 -9.969006 -9.968619 -9.947597 -9.946590 -9.941704 -9.938427 -9.937407 -9.933432 -9.931318 -9.926529 -9.925009 -9.924068 -9.923697 -9.916995 -9.910733 -9.903414 -7.905832 -5.925421 -5.924565 -5.922934 -0.998326 -0.913459 -0.894290 -0.878253 -0.847985 -0.816356 -0.803374 -0.798758 -0.764219 -0.734997 -0.699893 -0.695180 -0.671492 -0.667365 -0.642505 -0.624743 -0.586983 -0.584883 -0.570151 -0.561601 -0.543089 -0.521997 -0.511730 -0.483136 -0.477166 -0.467507 -0.463344 -0.459421 -0.457513 -0.447035 -0.437104 -0.435317 -0.420967 -0.414220 -0.407104 -0.401391 -0.398922 -0.390483 -0.387429 -0.377141 -0.372674 -0.369362 -0.363737 -0.360266 -0.359195 -0.353862 -0.340892 -0.335356 -0.330023 -0.324377 -0.317811 -0.314557 -0.305999 -0.299299 -0.289661 -0.280276 -0.270468 -0.259724 -0.251948 -0.247740 -0.241288 -0.240867 -0.192149 -0.179652 -0.179009 -0.165195 -0.116907 -0.094026 -0.061382 -0.052816 -0.012651 0.002686 0.014811 0.028359 0.033877 0.048588 0.050938 0.053117 0.056758 0.073704 0.088341 0.090262 0.097196 0.106380 0.112607 0.117071 0.120922 0.122105 0.125253 0.128795 0.131802 0.141821 0.142983 0.149595 0.152432 0.158674 0.166932 0.168277 0.175780 0.181913 0.186990 0.191494 0.194954 0.198166 0.201706 0.209330 0.212543 0.215012 0.221674 0.223839 0.225663 0.229776 0.236918 0.249103 0.258184 0.259803 0.268767 0.274121 0.280922 0.290587 0.296269 0.302515 0.313661 0.315859 0.318189 0.321894 0.330739 0.335311 0.339335 0.346821 0.352855 0.354634 0.360698 0.361626 0.367303 0.375211 0.380975 0.384019 0.391367 0.394738 0.396776 0.400242 0.405630 0.406747 0.416164 0.422463 0.430595 0.435314 0.440063 0.446792 0.449763 0.458519 0.466013 0.471478 0.484088 0.493261 0.495248 0.507046 0.520602 0.528465 0.544322 0.548926 0.557085 0.567441 0.577298 0.593274 0.597518 0.601558 0.605125 0.606263 0.623722 0.630665 0.634780 0.637062 0.657124 0.669793 0.685272 0.700608 0.730016 0.732523 0.748156 0.757382 0.775513 0.781263 0.792534 0.797353 0.824016 0.828834 0.833541 0.843984 0.856720 0.865830 0.877589 0.881738 0.896753 0.910253 0.921269 0.937958 0.943430 0.947401 0.948569 0.957329 0.957578 0.962971 0.984286 0.989368 0.995746 1.000263 1.002735 1.015783 1.027573 1.050152 1.075375 1.077659 1.086536 1.093086 1.113846 1.124484 1.142670 1.165014 1.169719 1.184019 1.203172 1.209289 1.239052 1.248861 1.261515 1.286078 1.295927 1.309320 1.337556 1.374283 1.408947 1.426493 1.435256 1.465325 1.493364 1.518992 1.570680 1.614457 5.021701 5.063868 5.112601 7.347154 22.249708 22.474448 22.488753 22.528745 22.533363 22.556622 22.578696 22.604923 22.611578 22.637038 22.638252 22.649105 22.688725 22.705073 22.759771 22.782793 31.450355 31.460469 31.523202 31.533267 41.358565 41.413080 41.460970 191.583356</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="296">121.098338 29.119329 29.118544 29.118197 22.046192 22.049517 22.050113 22.050128 15.955774 15.952196 15.953772 15.958299 15.953514 15.953968 15.954240 15.958032 15.955225 15.958159 15.958274 15.959514 15.959549 15.955189 15.954203 15.953701 18.408253 17.470870 17.476621 17.477451 2.579620 2.774291 2.868704 1.804722 1.722819 1.557616 1.775380 1.820890 1.560119 1.725903 1.657579 1.655248 1.542989 1.752475 2.319840 1.604607 1.521194 1.564051 1.613373 1.446767 1.638325 1.344933 1.378820 1.591882 1.773013 1.535068 1.147168 1.252868 1.523865 1.351517 1.330700 1.379229 1.542582 1.774730 1.447851 1.722604 1.363206 1.363711 1.321825 1.142551 1.400645 1.805151 1.458801 1.375561 1.208865 1.645760 1.305454 1.275254 1.380548 1.249026 1.449642 1.183176 1.165932 1.163602 1.212689 2.142845 2.260071 2.179144 2.197022 1.609191 1.662901 1.979955 1.645705 1.592878 1.650566 1.693775 3.161955 2.005276 1.464723 2.665833 2.018051 2.810248 2.708410 1.338711 1.774284 1.289873 1.157111 1.502637 1.179407 1.147972 1.139571 1.234464 1.311501 1.298052 1.342251 1.353324 1.367285 1.460479 1.305604 1.582379 1.194305 1.753826 1.324556 1.220200 1.232362 1.351261 1.226398 1.369701 1.324204 1.476766 1.369902 1.552644 1.455315 1.365187 1.253731 1.470107 1.386108 1.408930 1.398079 1.327718 1.561454 1.793441 1.317935 1.377965 1.578450 1.327817 1.631695 1.515341 1.492734 1.529046 1.609582 1.613326 1.732371 1.550919 1.745579 1.717729 1.721390 1.557085 1.609726 1.707972 1.793326 1.748816 1.762070 1.754215 1.655216 1.819338 2.412172 1.989807 2.176300 2.200352 1.802105 2.117000 2.195094 2.261004 2.257250 1.971000 1.935404 2.041025 1.974881 1.811971 2.341879 2.263463 2.116695 2.268838 2.079215 2.106448 2.241919 1.876458 2.667015 2.228364 2.179129 2.368417 2.338005 1.835301 2.372675 2.376040 2.389215 2.447960 2.514411 2.309337 2.184596 3.205652 2.464248 2.282956 2.543874 2.020029 2.704882 2.088291 2.423361 2.603262 2.538669 2.443235 2.475901 2.288583 2.545825 2.486719 2.635547 2.464315 2.652535 2.582298 2.715646 2.779859 2.876900 2.983147 2.931370 2.898490 2.815360 2.864897 3.223234 2.812710 3.154975 2.824513 2.882113 2.799349 2.915727 2.776720 2.809220 2.849858 2.915823 2.834280 2.793226 2.970522 2.659345 2.746762 2.681188 2.624042 2.627874 2.845586 2.762191 2.766880 2.794868 2.940805 2.976463 3.041168 3.254897 3.090550 3.218984 3.159604 3.020572 3.775732 3.253800 3.094412 3.884690 3.170799 3.631491 3.027295 3.018644 3.749853 3.669334 4.778672 13.807612 13.877268 13.872265 29.725654 57.411090 57.405449 57.405280 57.410407 57.411140 57.406260 57.406784 57.384748 57.400226 57.389991 57.385780 57.397902 57.400397 57.400276 57.391027 57.378466 80.073681 80.073267 80.070908 80.071708 105.861112 105.855627 105.851784 495.365159</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.458931912632D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10673S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T19:55:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.126896 -0.623389 -0.556392 -0.522806 -0.102327 -0.370420 -0.510950 -0.512040 -0.365644 -0.461941 -0.363941 -0.366814 0.302038 0.244611 0.468649 -0.422022 -0.423434 -0.305799 -0.396738 -0.366241 -0.417908 -0.267761 -0.273442 -0.273448 0.243537 0.203883 0.254526 0.215924 0.199039 0.192741 0.197383 0.200639 0.273985 0.205589 0.229400 0.231464 0.201825 0.231741 0.204388 0.289739 0.229591 0.286622 0.245854 0.256566 0.253903 0.258745 0.253271 0.400907</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-13.99919 -13.97768 -13.97745 -9.96901 -9.96862 -9.94760 -9.94659 -9.94170 -9.93843 -9.93741 -9.93343 -9.93132 -9.92653 -9.92501 -9.92407 -9.92370 -9.91699 -9.91073 -9.90341 -7.90583 -5.92542 -5.92456 -5.92293 -0.99833 -0.91346 -0.89429 -0.87825 -0.84799 -0.81636 -0.80337 -0.79876 -0.76422 -0.73500 -0.69989 -0.69518 -0.67149 -0.66737 -0.64250 -0.62474 -0.58698 -0.58488 -0.57015 -0.56160 -0.54309 -0.52200 -0.51173 -0.48314 -0.47717 -0.46751 -0.46334 -0.45942 -0.45751 -0.44704 -0.43710 -0.43532 -0.42097 -0.41422 -0.40710 -0.40139 -0.39892 -0.39048 -0.38743 -0.37714 -0.37267 -0.36936 -0.36374 -0.36027 -0.35920 -0.35386 -0.34089 -0.33536 -0.33002 -0.32438 -0.31781 -0.31456 -0.30600 -0.29930 -0.28966 -0.28028 -0.27047 -0.25972 -0.25195 -0.24774 -0.24129 -0.24087 -0.19215 -0.17965 -0.17901 -0.16520</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.11691 -0.09403 -0.06138 -0.05282 -0.01265 0.00269 0.01481 0.02836 0.03388 0.04859 0.05094 0.05312 0.05676 0.07370 0.08834 0.09026 0.09720 0.10638 0.11261 0.11707 0.12092 0.12211 0.12525 0.12880 0.13180 0.14182 0.14298 0.14959 0.15243 0.15867 0.16693 0.16828 0.17578 0.18191 0.18699 0.19149 0.19495 0.19817 0.20171 0.20933 0.21254 0.21501 0.22167 0.22384 0.22566 0.22978 0.23692 0.24910 0.25818 0.25980 0.26877 0.27412 0.28092 0.29059 0.29627 0.30252 0.31366 0.31586 0.31819 0.32189 0.33074 0.33531 0.33934 0.34682 0.35285 0.35463 0.36070 0.36163 0.36730 0.37521 0.38097 0.38402 0.39137 0.39474 0.39678 0.40024 0.40563 0.40675 0.41616 0.42246 0.43060 0.43531 0.44006 0.44679 0.44976 0.45852 0.46601 0.47148 0.48409 0.49326 0.49525 0.50705 0.52060 0.52847 0.54432 0.54893 0.55708 0.56744 0.57730 0.59327 0.59752 0.60156 0.60513 0.60626 0.62372 0.63067 0.63478 0.63706 0.65712 0.66979 0.68527 0.70061 0.73002 0.73252 0.74816 0.75738 0.77551 0.78126 0.79253 0.79735 0.82402 0.82883 0.83354 0.84398 0.85672 0.86583 0.87759 0.88174 0.89675 0.91025 0.92127 0.93796 0.94343 0.94740 0.94857 0.95733 0.95758 0.96297 0.98429 0.98937 0.99575 1.00026 1.00274 1.01578 1.02757 1.05015 1.07537 1.07766 1.08654 1.09309 1.11385 1.12448 1.14267 1.16501 1.16972 1.18402 1.20317 1.20929 1.23905 1.24886 1.26152 1.28608 1.29593 1.30932 1.33756 1.37428 1.40895 1.42649 1.43526 1.46533 1.49336 1.51899 1.57068 1.61446 5.02170 5.06387 5.11260 7.34715 22.24971 22.47445 22.48875 22.52875 22.53336 22.55662 22.57870 22.60492 22.61158 22.63704 22.63825 22.64910 22.68872 22.70507 22.75977 22.78279 31.45035 31.46047 31.52320 31.53327 41.35856 41.41308 41.46097 191.58336</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.961727 -0.561823 -0.508921 -0.504700 -0.102698 -0.396599 -0.546713 -0.546430 -0.368666 -0.445193 -0.347070 -0.354878 0.310513 0.231643 0.507479 -0.401548 -0.402483 -0.267499 -0.398036 -0.363344 -0.439450 -0.251578 -0.280478 -0.274245 0.233843 0.211105 0.245901 0.221062 0.192729 0.188567 0.189544 0.201433 0.293442 0.205862 0.223035 0.226006 0.200654 0.228466 0.200325 0.277719 0.226019 0.299136 0.243794 0.266545 0.265122 0.267740 0.264171 0.378770</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">-2.36670524e+00 2.64184200e-01 -1.82850878e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.0156 0.6715 -0.4648</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0707</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-183.5547 -141.5325 -159.7561</array>
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                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.26119999999975</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19,21H,7-12,17-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,20,21,19,23,16,17,10,11,12,9,14,15,13,18,7,8,6,5,2,3,4,1/E:(7,8)(10,11)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:48SOO1O1NNNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5;s6s9;s5;s5;s6;s13;s14;s7s11;s8s12;s1s15;s13;s14;s15;s19s21;s18;s20s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192697</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24N4O3S)]</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="5.46727"
                        y3="-0.28252"
                        z3="0.69586"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.62382"
                        y3="-1.43038"
                        z3="-0.7631"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.70908"
                        y3="0.7562"
                        z3="0.6835"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.23535"
                        y3="-1.19991"
                        z3="2.01124"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.43195"
                        y3="-0.02383"
                        z3="0.17352"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.88986"
                        y3="0.93669"
                        z3="-0.88321"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.77742"
                        y3="-3.56162"
                        z3="-0.56344"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.91111"
                        y3="2.82469"
                        z3="0.95272"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.06466"
                        y3="0.51387"
                        z3="0.34367"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27046"
                        y3="0.44884"
                        z3="-0.9908"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.5295"
                        y3="-1.50024"
                        z3="0.2780"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.4763"
                        y3="0.71366"
                        z3="0.92466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.18647"
                        y3="0.18665"
                        z3="-0.41776"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.52544"
                        y3="0.76927"
                        z3="-0.39256"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.63966"
                        y3="-0.04068"
                        z3="0.09282"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.61115"
                        y3="-2.10245"
                        z3="-0.66526"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.9028"
                        y3="2.03646"
                        z3="0.22449"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.91754"
                        y3="0.60791"
                        z3="0.08713"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.0191"
                        y3="-1.14485"
                        z3="0.02375"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.78115"
                        y3="2.10458"
                        z3="-0.83595"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.41901"
                        y3="-1.38348"
                        z3="0.52769"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.12444"
                        y3="-1.90714"
                        z3="0.48108"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.16326"
                        y3="1.90632"
                        z3="-0.3427"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.05952"
                        y3="2.67047"
                        z3="-0.81436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.49548"
                        y3="-0.01631"
                        z3="1.14332"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.12982"
                        y3="1.57218"
                        z3="0.65655"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.80613"
                        y3="1.06034"
                        z3="-1.73827"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.2698"
                        y3="-0.5875"
                        z3="-1.37965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.73715"
                        y3="-1.8320"
                        z3="1.3269"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.55118"
                        y3="-1.94207"
                        z3="0.00222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.15445"
                        y3="0.94529"
                        z3="1.97187"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.3707"
                        y3="0.06728"
                        z3="1.00913"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.72725"
                        y3="1.90305"
                        z3="-1.15435"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.58847"
                        y3="-1.62573"
                        z3="-0.45915"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.35297"
                        y3="-1.83951"
                        z3="-1.70735"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.2938"
                        y3="1.79034"
                        z3="-0.77948"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.01263"
                        y3="2.67523"
                        z3="0.06413"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.97384"
                        y3="-1.60233"
                        z3="0.02559"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.96542"
                        y3="2.73069"
                        z3="-1.21473"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.24893"
                        y3="-1.98446"
                        z3="0.9036"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.94934"
                        y3="-2.93582"
                        z3="0.81504"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.17705"
                        y3="2.31767"
                        z3="-0.31228"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.2200"
                        y3="3.69508"
                        z3="-1.16188"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.98362"
                        y3="-4.11329"
                        z3="-0.8996"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.13287"
                        y3="-3.89702"
                        z3="0.33593"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.84148"
                        y3="2.40001"
                        z3="0.99566"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.60591"
                        y3="3.18432"
                        z3="1.86143"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.3821"
                        y3="-2.05359"
                        z3="-0.5628"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a47" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C 16 H 24 N 4 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.26119999999975</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/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19,21H,7-12,17-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,20,21,19,23,16,17,10,11,12,9,14,15,13,18,7,8,6,5,2,3,4,1/E:(7,8)(10,11)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:48SOO1O1NNNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5;s6s9;s5;s5;s6;s13;s14;s7s11;s8s12;s1s15;s13;s14;s15;s19s21;s18;s20s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s7;s7;s8;s8;s2;/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-1782.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=000192697-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192697</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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000068 0.000021 0.060307 0.018582</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.603982e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2137.5907165056</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">684</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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="5.467274"
                                 y3="-0.282524"
                                 z3="0.695861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.623819"
                                 y3="-1.430381"
                                 z3="-0.763099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.709081"
                                 y3="0.756202"
                                 z3="0.683499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.235346"
                                 y3="-1.199911"
                                 z3="2.011239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.431946"
                                 y3="-0.023829"
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                        <bondArray>
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                           <bond atomRefs2="a1 a2" order="S"/>
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                           <bond atomRefs2="a1 a3" order="S"/>
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                           <bond atomRefs2="a5 a9" order="S"/>
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                           <bond atomRefs2="a12 a32" order="S"/>
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                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.26119999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19,21H,7-12,17-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,20,21,19,23,16,17,10,11,12,9,14,15,13,18,7,8,6,5,2,3,4,1/E:(7,8)(10,11)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:48SOO1O1NNNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5;s6s9;s5;s5;s6;s13;s14;s7s11;s8s12;s1s15;s13;s14;s15;s19s21;s18;s20s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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5.138131 4.137349 7.088279 6.473747 0.000000 8.794975 9.362535 9.872721 8.916040 2.115676 2.791443 5.903732 3.994323 1.105513 2.171212 3.397376 2.512944 3.751224 4.839085 6.017145 4.626773 2.844577 7.135780 4.206947 5.160299 6.288250 5.498658 7.368806 6.455838 1.778382 0.000000 8.727975 8.844136 9.823277 9.156032 2.733791 2.102027 5.618834 5.215856 2.167926 1.104356 3.686716 3.786971 3.385673 4.545126 5.849937 4.361499 3.794016 6.981727 3.993682 4.790385 6.197493 5.401928 7.157920 6.152402 3.091800 2.470202 0.000000 8.016421 7.962394 9.310336 8.258349 2.721207 2.115143 4.670656 6.214886 2.194234 1.106890 2.947397 4.157468 2.749146 4.149576 5.154600 3.737654 4.759954 6.470203 2.742117 4.894186 5.124101 4.089571 6.977012 6.271807 2.596650 3.090307 1.769645 0.000000 10.340668 10.577292 11.752831 10.015917 2.166314 5.229902 2.765337 5.152753 3.044190 4.081482 1.119542 2.681140 5.600077 6.995939 7.690844 2.192184 4.187961 9.077105 4.979185 7.915986 7.214609 5.922783 9.796941 9.254479 2.890592 3.823785 4.635697 3.868079 0.000000 9.196069 9.221068 10.630978 9.043778 2.117722 4.019185 2.810529 5.908856 2.526842 2.888384 1.108320 3.407326 4.321788 5.768815 6.476874 2.171341 4.626901 7.892483 3.658262 6.746228 6.019242 4.700205 8.627961 8.102079 2.474903 3.599394 3.549487 2.320857 1.781406 0.000000 10.768323 11.370796 11.934783 10.609021 2.166861 5.132087 5.208469 2.767069 2.684103 4.164289 3.039805 1.119775 5.900116 7.088188 8.077815 4.056074 2.191810 9.271841 5.910116 7.571684 8.053952 7.055730 9.648868 8.843570 2.946402 2.494431 4.392377 4.680109 2.881577 3.845368 0.000000 11.847284 12.216885 13.101959 11.717947 2.113130 5.863143 3.999236 2.810432 3.401792 4.577914 2.526206 1.106748 6.711691 8.050248 9.057472 2.843980 2.170774 10.343605 6.577974 8.602766 8.921630 7.768805 10.778402 9.951424 3.878440 3.590587 4.608742 4.790873 2.525217 3.605699 1.782423 0.000000 6.824376 7.183375 7.745446 7.429793 4.381879 1.016763 7.464315 6.597673 3.104407 2.126728 5.300101 5.318872 2.079299 2.634459 4.082838 6.335271 5.357734 4.979225 3.351809 2.536545 4.850714 4.541022 4.957410 3.878681 3.477048 3.026745 2.317948 2.938204 6.015521 4.908885 5.503697 6.316584 0.000000 12.185203 12.217631 13.557436 12.086635 2.759881 6.262582 2.101514 4.680137 4.199955 4.819926 2.190547 2.936764 7.013291 8.460255 9.379516 1.106751 3.788023 10.754705 6.642617 9.171023 9.064612 7.775101 11.317629 10.567271 4.680884 4.840829 4.812187 4.536097 2.580675 3.088378 3.817910 2.251570 6.876732 0.000000 11.192736 11.024922 12.567696 11.240527 2.771761 5.320325 2.110533 5.590933 3.870587 3.905367 2.175961 3.668972 6.037699 7.473080 8.387996 1.105326 4.365485 9.754606 5.686684 8.198223 8.099817 6.837445 10.317573 9.586836 4.428953 4.708508 3.859596 3.343784 3.096114 2.485883 4.618573 3.471441 5.975774 1.769222 0.000000 12.033127 12.345155 13.125721 12.233185 2.768735 5.471929 5.381154 2.109847 3.649401 4.246358 3.880583 2.175231 6.685549 7.895106 9.160792 3.953841 1.105170 10.316029 7.008076 8.081256 9.364549 8.383948 10.466822 9.394702 4.624751 3.481447 3.689981 4.712422 4.470045 4.697222 3.095505 2.484749 5.580294 3.443684 3.862891 0.000000 10.907600 11.431288 11.893895 11.127844 2.762981 4.573531 6.314828 2.101468 2.923042 3.686353 4.208765 2.191636 5.784109 6.825506 8.120003 4.869951 1.107316 9.166360 6.317664 6.876861 8.480402 7.670434 9.217035 8.119815 3.839929 2.261111 3.274921 4.500338 4.688879 4.843461 2.579204 3.088493 4.521661 4.610350 4.861775 1.770901 0.000000 6.609016 6.646856 8.063670 6.531364 3.804216 2.698071 5.221125 7.463864 2.991826 2.630881 3.566067 5.142400 2.177917 3.470694 3.937081 4.715082 6.129845 5.367914 1.093259 4.698231 3.436775 2.168676 6.231864 5.935516 2.465803 3.888947 3.682161 2.164275 3.988568 2.599738 5.268388 5.734201 3.706850 5.635564 4.715520 6.360840 5.883096 0.000000 5.744260 6.262521 6.363298 6.639938 6.216598 2.601995 9.245708 8.169843 4.856374 3.965835 7.093873 7.081036 2.777417 2.199261 3.491884 8.179992 7.051644 3.862129 4.177215 1.095862 4.698435 4.940693 3.415591 2.132888 5.008413 4.649173 4.157972 4.637257 7.732869 6.611749 7.127050 8.115287 1.885137 8.752736 7.813539 7.332792 6.113555 4.906540 0.000000 2.803709 2.953807 4.419537 2.405876 7.960710 5.371716 9.279793 11.240848 6.812971 6.322438 7.818551 9.132899 3.979735 3.497633 2.192447 8.998674 10.019135 2.798931 3.451214 4.679804 1.091443 2.167474 4.186576 4.965439 6.076950 7.307475 7.274200 6.133597 7.998745 6.859715 8.963337 9.836565 5.929401 9.937813 8.990590 10.399298 9.522115 4.329974 5.651044 0.000000 5.240793 5.158257 6.842729 4.776412 6.152196 4.611190 6.895007 9.746238 5.313644 5.008399 5.689199 7.390506 3.442612 3.939275 3.429373 6.776857 8.486706 4.679538 2.167737 5.368733 2.156913 1.095622 5.925879 6.207925 4.527487 6.081679 6.049157 4.549081 5.815208 4.680052 7.325134 7.914500 5.486722 7.756191 6.876299 8.794439 8.221487 2.469830 6.019099 2.490188 0.000000 2.803850 3.801409 2.403514 4.216099 9.902087 6.248233 12.435007 12.164737 8.462250 7.708320 10.447097 10.844198 5.427540 3.967143 3.487731 11.663923 11.096404 2.160825 6.221445 3.442636 4.691564 5.907791 1.094478 2.204645 8.150701 8.396337 8.206429 8.064412 10.871890 9.717312 10.669611 11.838953 5.978435 12.409644 11.406561 11.492457 10.202891 7.301639 4.326989 4.868702 6.836921 0.000000 4.931811 5.675181 4.920986 6.171809 8.611959 4.957551 11.574599 10.385977 7.203034 6.380632 9.440301 9.426990 4.697349 3.467528 3.983337 10.575778 9.375421 3.402527 5.922533 2.169381 5.411833 6.202861 2.181846 1.093775 7.194102 6.937842 6.602147 6.966042 10.002944 8.887148 9.354849 10.481209 4.334997 11.180825 10.218858 9.710127 8.385664 6.860095 2.452753 6.043520 7.282372 2.539510 0.000000 11.244616 10.942319 12.764692 11.017621 4.263756 6.500877 1.023455 7.435176 5.161272 5.308724 2.901891 5.183634 6.741770 8.152563 8.699731 2.119478 6.318850 10.123927 5.889937 9.188471 8.017975 6.639410 10.964093 10.522299 5.210525 6.179216 5.675495 4.475094 3.197231 2.753065 5.819258 4.800460 7.374136 2.992907 2.441094 6.048457 6.856645 4.820707 9.073604 8.692425 6.287005 12.039155 11.328668 0.000000 12.155553 12.062831 13.663418 11.803279 4.233337 7.234652 1.023568 6.794665 5.373076 5.963632 2.884218 4.694257 7.561646 8.997478 9.585804 2.120155 5.938984 11.016667 6.746747 10.001209 8.915678 7.526571 11.838485 11.355843 5.379813 6.247660 6.320196 5.368378 2.682228 3.255508 5.203999 4.028084 8.067369 2.449183 3.002758 5.797940 6.672577 5.654866 9.834464 9.591573 7.163181 12.921173 12.139174 1.701197 0.000000 13.579715 14.109545 14.646441 13.601253 4.263306 7.348225 6.498625 1.023610 5.176925 6.228107 5.166834 2.905663 8.446578 9.608615 10.799361 5.291985 2.117860 11.929434 8.677512 9.799848 10.945835 9.960119 12.089199 11.053556 5.868563 4.795826 5.884192 6.753586 5.258938 6.184432 3.207694 2.757712 7.448605 4.460161 5.610028 2.432716 2.990965 8.007757 9.086060 11.925982 10.285046 13.084319 11.344093 7.360867 6.557983 0.000000 12.615045 13.332288 13.585739 12.627720 4.226980 6.727416 7.216236 1.023831 4.687786 5.866362 5.363193 2.873624 7.766417 8.776772 9.950333 5.943364 2.119319 10.978569 8.124623 8.876065 10.202590 9.358775 11.066464 10.042138 5.258833 4.016702 5.648662 6.597964 5.379725 6.250431 2.670615 3.240007 6.730173 5.340593 6.288472 3.002492 2.455200 7.615940 8.184957 11.169223 9.779208 12.013084 10.293194 7.969326 7.259220 1.700387 0.000000 2.357503 1.001747 3.091136 2.944402 11.027496 7.869296 12.252674 14.240921 9.831319 9.017318 10.957922 12.267510 6.589800 5.620026 4.299712 11.993782 12.971780 3.685115 6.454274 6.207550 4.164648 5.362284 4.544512 5.780963 9.266760 10.252304 9.772507 8.813168 11.280861 9.949958 12.186462 13.023170 8.157680 12.978036 11.792696 13.247681 12.352918 7.393218 7.256361 3.460038 5.673768 4.541235 6.588243 11.555748 12.681892 14.985773 14.212706 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24N4O3S</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="-5.449446"
                                 y3="0.357586"
                                 z3="0.514224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.575054"
                                 y3="1.459946"
                                 z3="-0.98233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.697093"
                                 y3="-0.674192"
                                 z3="0.513688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.233708"
                                 y3="1.314505"
                                 z3="1.803942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.455302"
                                 y3="0.028361"
                                 z3="0.165091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.925396"
                                 y3="-0.945403"
                                 z3="-0.919896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.833934"
                                 y3="3.533862"
                                 z3="-0.659661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.90416"
                                 y3="-2.807857"
                                 z3="1.074168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.082198"
                                 y3="-0.496233"
                                 z3="0.329188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.31048"
                                 y3="-0.468742"
                                 z3="-1.019689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.559978"
                                 y3="1.506768"
                                 z3="0.224945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.4827"
                                 y3="-0.690911"
                                 z3="0.956213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.153935"
                                 y3="-0.175237"
                                 z3="-0.496114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.496604"
                                 y3="-0.749434"
                                 z3="-0.474991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.613784"
                                 y3="0.081445"
                                 z3="-0.033803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.660607"
                                 y3="2.073145"
                                 z3="-0.718545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.912726"
                                 y3="-2.037346"
                                 z3="0.304956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.895266"
                                 y3="-0.559991"
                                 z3="-0.040474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.014137"
                                 y3="1.168517"
                                 z3="-0.093744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.752992"
                                 y3="-2.096571"
                                 z3="-0.880598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.392274"
                                 y3="1.435992"
                                 z3="0.362462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.093995"
                                 y3="1.950827"
                                 z3="0.32105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.141672"
                                 y3="-1.869884"
                                 z3="-0.433511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.034919"
                                 y3="-2.654491"
                                 z3="-0.862603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.503122"
                                 y3="0.061889"
                                 z3="1.102283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.135849"
                                 y3="-1.544546"
                                 z3="0.676062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.854714"
                                 y3="-1.106324"
                                 z3="-1.738648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.322442"
                                 y3="0.554873"
                                 z3="-1.44073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.752321"
                                 y3="1.870129"
                                 z3="1.266265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.589001"
                                 y3="1.945083"
                                 z3="-0.080759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.142267"
                                 y3="-0.887806"
                                 z3="2.004657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.379451"
                                 y3="-0.047115"
                                 z3="1.035304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.761475"
                                 y3="-1.918887"
                                 z3="-1.163343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.631524"
                                 y3="1.597775"
                                 z3="-0.481391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.418054"
                                 y3="1.779064"
                                 z3="-1.756056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.321671"
                                 y3="-1.824994"
                                 z3="-0.699569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.021498"
                                 y3="-2.675943"
                                 z3="0.149859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.009635"
                                 y3="1.62038"
                                 z3="-0.089685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.934901"
                                 y3="-2.738719"
                                 z3="-1.225977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.224648"
                                 y3="2.05301"
                                 z3="0.705522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.918247"
                                 y3="2.988508"
                                 z3="0.625546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.158267"
                                 y3="-2.274506"
                                 z3="-0.407121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.195798"
                                 y3="-3.688602"
                                 z3="-1.18053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.049103"
                                 y3="4.079054"
                                 z3="-1.026082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.176534"
                                 y3="3.895359"
                                 z3="0.234563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.836224"
                                 y3="-2.387144"
                                 z3="1.119284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.581887"
                                 y3="-3.13712"
                                 z3="1.988474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.332776"
                                 y3="2.093281"
                                 z3="-0.814276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a47" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.26119999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19,21H,7-12,17-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,20,21,19,23,16,17,10,11,12,9,14,15,13,18,7,8,6,5,2,3,4,1/E:(7,8)(10,11)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:48SOO1O1NNNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5;s6s9;s5;s5;s6;s13;s14;s7s11;s8s12;s1s15;s13;s14;s15;s19s21;s18;s20s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4509914 0.0713249 0.0648421</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= 19306 NPrTT= 96716 LenC2= 14937 LenP2D= 45270.</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= 296 RedAO= T EigKep= 2.95D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 273 273 274 274 276 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">-1464.39721673819</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.41267499196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015458253767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.80444501993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.608229972034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.20783938220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.403394362278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1463.41414519063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.793694191570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.15769086303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.743545672402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.12679985106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030891011977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.17914922593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052349374872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18630227249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007153046556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18654410368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241831196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18671355197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169448288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18678287622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069324253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18679419523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011319003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18696156641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167371187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18692180270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039763712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18697288130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051078603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18697997222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007090921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18698084761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000875388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18698163326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000785647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18698169472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18698170386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18698170537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18698170554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.18698170550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1465.18698171</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.458931858092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.707963790872e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.646254234569e+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=      285538 IEndB=      285538 NGot=   402653184 MDV=   402472199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472199 LenY=   402384142</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= 402652404 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 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= 1.90D-14 1.00D-09 XBig12= 8.74D+02 9.57D+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= 1.90D-14 1.00D-09 XBig12= 3.14D+02 4.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.05D+00 2.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 9.40D-04 3.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.17D-07 3.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.98D-11 4.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 6.98D-15 1.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 679 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 257.50 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">360.986 5.850 253.192 -10.683 20.083 158.328</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">613.245 43.391 556.092 -34.091 81.221 327.898</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">PT7292S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T20:25:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-88.31549 -18.79785 -18.77945 -18.77929 -14.03316 -13.99919 -13.97768 -13.97745 -9.96901 -9.96862 -9.94760 -9.94659 -9.94171 -9.93843 -9.93741 -9.93343 -9.93132 -9.92653 -9.92501 -9.92407 -9.92370 -9.91700 -9.91074 -9.90342 -7.90583 -5.92542 -5.92457 -5.92293 -0.99833 -0.91346 -0.89429 -0.87825 -0.84798 -0.81636 -0.80337 -0.79876 -0.76422 -0.73500 -0.69989 -0.69518 -0.67149 -0.66737 -0.64251 -0.62474 -0.58698 -0.58488 -0.57015 -0.56160 -0.54309 -0.52200 -0.51173 -0.48314 -0.47717 -0.46751 -0.46334 -0.45942 -0.45751 -0.44704 -0.43711 -0.43532 -0.42097 -0.41422 -0.40710 -0.40139 -0.39892 -0.39048 -0.38743 -0.37714 -0.37268 -0.36936 -0.36374 -0.36027 -0.35920 -0.35386 -0.34089 -0.33536 -0.33002 -0.32438 -0.31781 -0.31456 -0.30600 -0.29930 -0.28966 -0.28028 -0.27047 -0.25972 -0.25195 -0.24774 -0.24129 -0.24087 -0.19215 -0.17965 -0.17901 -0.16519</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.11691 -0.09403 -0.06139 -0.05282 -0.01265 0.00269 0.01481 0.02836 0.03388 0.04859 0.05094 0.05312 0.05676 0.07371 0.08834 0.09026 0.09719 0.10638 0.11261 0.11707 0.12092 0.12210 0.12526 0.12879 0.13180 0.14182 0.14298 0.14959 0.15243 0.15867 0.16693 0.16827 0.17578 0.18191 0.18698 0.19149 0.19496 0.19816 0.20170 0.20932 0.21254 0.21501 0.22167 0.22383 0.22566 0.22977 0.23691 0.24908 0.25818 0.25979 0.26876 0.27411 0.28092 0.29057 0.29626 0.30251 0.31366 0.31586 0.31820 0.32190 0.33074 0.33530 0.33933 0.34682 0.35286 0.35463 0.36069 0.36162 0.36730 0.37521 0.38097 0.38402 0.39136 0.39474 0.39677 0.40024 0.40563 0.40675 0.41616 0.42245 0.43059 0.43531 0.44006 0.44679 0.44976 0.45852 0.46601 0.47147 0.48409 0.49326 0.49525 0.50705 0.52060 0.52847 0.54433 0.54893 0.55709 0.56743 0.57731 0.59327 0.59751 0.60156 0.60512 0.60626 0.62372 0.63067 0.63478 0.63706 0.65712 0.66979 0.68528 0.70061 0.73002 0.73252 0.74816 0.75739 0.77551 0.78126 0.79254 0.79735 0.82402 0.82883 0.83354 0.84398 0.85672 0.86583 0.87759 0.88174 0.89676 0.91025 0.92127 0.93794 0.94343 0.94740 0.94857 0.95733 0.95758 0.96297 0.98428 0.98937 0.99575 1.00025 1.00273 1.01578 1.02757 1.05014 1.07537 1.07766 1.08653 1.09309 1.11384 1.12446 1.14267 1.16500 1.16971 1.18401 1.20316 1.20930 1.23904 1.24886 1.26151 1.28608 1.29593 1.30932 1.33756 1.37427 1.40894 1.42649 1.43526 1.46533 1.49336 1.51899 1.57068 1.61446 5.02169 5.06387 5.11260 7.34715 22.24971 22.47445 22.48875 22.52875 22.53336 22.55662 22.57869 22.60492 22.61158 22.63704 22.63825 22.64910 22.68872 22.70507 22.75977 22.78279 31.45035 31.46047 31.52320 31.53327 41.35856 41.41308 41.46097 191.58336</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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.961742 -0.561825 -0.508927 -0.504695 -0.102728 -0.396556 -0.546707 -0.546457 -0.368739 -0.445097 -0.347065 -0.354894 0.310435 0.231628 0.507477 -0.401578 -0.402401 -0.267500 -0.398034 -0.363335 -0.439480 -0.251565 -0.280472 -0.274232 0.233862 0.211113 0.245877 0.221037 0.192741 0.188560 0.189549 0.201441 0.293438 0.205863 0.223048 0.225991 0.200639 0.228477 0.200329 0.277729 0.226010 0.299147 0.243791 0.266546 0.265124 0.267744 0.264179 0.378770</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O O N N N N 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="24">0.961742 -0.183055 -0.508927 -0.504695 -0.102728 -0.103117 -0.015037 -0.014533 0.076235 0.021817 0.034235 0.036096 0.310435 0.231628 0.507477 0.027332 0.024229 -0.267500 -0.169556 -0.163006 -0.161751 -0.025554 0.018674 -0.030440</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">2.36761979e+00 -2.82762208e-01 -1.35183133e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.60986111e+02 5.84991547e+00 2.53191987e+02 -1.06829808e+01 2.00826498e+01 1.58328028e+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">-3.3690 -0.0012 -0.0010 0.0014 3.1823 11.2412 17.9445 19.1221 21.7598</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">17.5838 18.8605 21.7550 41.5602 45.3518 52.1702 63.0668 70.9768 83.5957 96.7300 110.7010 131.8530 150.8302 158.5526 180.0753 192.8205 207.0064 218.1936 221.1557 233.5038 250.7398 263.3717 263.7896 271.9769 293.1012 313.8022 324.8802 329.2847 345.8196 358.0953 385.3089 389.1487 417.3149 467.9285 471.1604 483.0316 500.0114 508.6158 512.4354 541.1681 548.8298 551.4603 571.8956 574.8840 630.2055 659.3803 728.3752 742.6142 757.9721 761.3574 776.2075 783.6681 792.5205 822.2122 833.2755 845.1171 855.6714 866.8599 919.3000 947.7518 949.9484 955.3691 973.1356 975.5445 992.4499 1012.3583 1020.9381 1027.5483 1050.1617 1054.6894 1079.0940 1080.3097 1092.9323 1097.7678 1098.4292 1118.6665 1137.6306 1170.6957 1188.0620 1200.4889 1201.9298 1226.3274 1248.3199 1265.5412 1280.7402 1284.9585 1293.9942 1311.0500 1314.4033 1316.8427 1324.3514 1329.2961 1335.8453 1350.3996 1363.3695 1367.4126 1378.3045 1381.1315 1402.9083 1443.0449 1450.1007 1455.1296 1458.3340 1467.5008 1470.9717 1475.2302 1482.7122 1489.6009 1535.1722 1586.3340 1588.9021 1624.2143 1642.9216 1643.2787 2855.0945 2863.8471 2903.6469 2989.4057 2992.9394 2994.4441 3003.6593 3021.6392 3034.5159 3059.7150 3061.1028 3068.0259 3127.0223 3137.6434 3154.0142 3164.6537 3172.4958 3186.8146 3468.7842 3471.2284 3476.9294 3595.9670 3598.6223 3599.2641</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">5.2487 5.6185 5.7232 5.8440 5.5948 4.3980 3.5953 4.1701 1.7396 1.8287 4.1405 5.9496 2.9238 1.7643 3.7577 4.0103 2.6902 2.9392 2.6084 3.7027 4.4498 1.1694 1.2615 2.2645 3.4887 7.4369 2.9890 4.3640 2.2700 1.9299 3.1101 3.5245 9.9705 4.7872 3.3218 5.3240 3.0953 2.5432 4.2252 3.5784 2.1125 2.4374 4.5510 2.9819 3.8555 4.5587 1.4151 3.7069 1.1363 1.1398 4.2344 1.3426 1.4889 4.1040 7.7645 4.5688 4.3449 1.5471 1.3786 1.2841 1.2500 12.3162 1.3568 1.3651 5.3574 3.4337 3.9259 3.8570 1.1887 2.4512 2.3166 2.1434 2.6497 3.4919 2.5819 2.3811 1.8752 1.5539 1.4454 1.4300 1.4220 2.0906 1.5186 1.7922 1.1869 1.2189 1.1625 1.2671 1.4826 1.2309 1.2611 1.3501 1.4144 2.3100 1.3157 1.3096 1.3349 5.0986 2.3165 3.1467 1.9603 1.0867 1.0906 1.0990 1.1233 1.1136 1.2312 1.8841 2.7262 5.9961 5.2785 6.4046 1.0915 1.0912 1.0702 1.0699 1.0696 1.0636 1.0665 1.0633 1.0835 1.0869 1.0892 1.1036 1.1035 1.1023 1.0872 1.0875 1.0904 1.0928 1.0986 1.0961 1.0445 1.0445 1.0661 1.0983 1.0984 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0010 0.0012 0.0016 0.0059 0.0068 0.0071 0.0084 0.0124 0.0072 0.0101 0.0299 0.0609 0.0392 0.0261 0.0718 0.0878 0.0679 0.0824 0.0752 0.1189 0.1648 0.0478 0.0517 0.0987 0.1766 0.4315 0.1859 0.2788 0.1599 0.1458 0.2720 0.3145 1.0230 0.6176 0.4345 0.7319 0.4559 0.3876 0.6537 0.6175 0.3749 0.4367 0.8770 0.5806 0.9022 1.1678 0.4423 1.2044 0.3846 0.3893 1.5031 0.4858 0.5510 1.6347 3.1764 1.9226 1.8743 0.6850 0.6865 0.6796 0.6646 6.6232 0.7570 0.7654 3.1090 2.0734 2.4110 2.3994 0.7724 1.6065 1.5893 1.4739 1.8648 2.4794 1.8354 1.7557 1.4299 1.2548 1.2020 1.2143 1.2104 1.8524 1.3942 1.6912 1.1470 1.1858 1.1468 1.2832 1.5092 1.2576 1.3032 1.4056 1.4871 2.4819 1.4408 1.4427 1.4942 5.7302 2.6862 3.8607 2.4287 1.3557 1.3666 1.3945 1.4321 1.4278 1.5948 2.4631 3.7855 8.8902 7.8516 9.9547 1.7359 1.7361 5.1397 5.1700 5.3131 5.6000 5.6288 5.6172 5.7596 5.8469 5.9092 6.0871 6.0925 6.1131 6.2637 6.3078 6.3908 6.4482 6.5146 6.5584 7.4048 7.4149 7.5933 8.3676 8.3809 8.2136</array>
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                  <atom elementType="H"
                        id="a32"
                        x3="-6.3707"
                        y3="0.06728"
                        z3="1.009133"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.727249"
                        y3="1.903047"
                        z3="-1.154348"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.588468"
                        y3="-1.625729"
                        z3="-0.459153"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.352971"
                        y3="-1.839514"
                        z3="-1.707348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.293796"
                        y3="1.790339"
                        z3="-0.779478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.012628"
                        y3="2.675228"
                        z3="0.064128"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.973839"
                        y3="-1.602331"
                        z3="0.02559"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.965415"
                        y3="2.730685"
                        z3="-1.214731"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.248928"
                        y3="-1.984456"
                        z3="0.903596"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.949342"
                        y3="-2.935823"
                        z3="0.815042"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.177046"
                        y3="2.317667"
                        z3="-0.31228"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.2200"
                        y3="3.695076"
                        z3="-1.161884"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.983618"
                        y3="-4.11329"
                        z3="-0.899597"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.132869"
                        y3="-3.897022"
                        z3="0.335928"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.841476"
                        y3="2.400006"
                        z3="0.995656"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.605913"
                        y3="3.184317"
                        z3="1.861425"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.382099"
                        y3="-2.053591"
                        z3="-0.562803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a47" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.26119999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19,21H,7-12,17-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,20,21,19,23,16,17,10,11,12,9,14,15,13,18,7,8,6,5,2,3,4,1/E:(7,8)(10,11)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:48SOO1O1NNNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5;s6s9;s5;s5;s6;s13;s14;s7s11;s8s12;s1s15;s13;s14;s15;s19s21;s18;s20s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
