<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.6930"
                        y3="-1.0025"
                        z3="-1.8430"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.0984"
                        y3="1.2987"
                        z3="0.2840"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.5672"
                        y3="3.7757"
                        z3="0.0271"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.9718"
                        y3="-3.1932"
                        z3="-1.2479"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1371"
                        y3="0.4182"
                        z3="0.9448"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2144"
                        y3="1.6198"
                        z3="1.1820"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4449"
                        y3="2.5281"
                        z3="-0.1817"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.2214"
                        y3="2.5466"
                        z3="0.4920"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4524"
                        y3="3.4537"
                        z3="-0.8722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8048"
                        y3="-0.8199"
                        z3="1.5660"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0465"
                        y3="0.0421"
                        z3="0.0772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4034"
                        y3="-1.9398"
                        z3="0.7414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9024"
                        y3="-0.6240"
                        z3="-1.1514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3431"
                        y3="0.3398"
                        z3="0.5356"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5282"
                        y3="4.6576"
                        z3="-0.6323"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4683"
                        y3="-0.0070"
                        z3="-0.2119"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3903"
                        y3="-2.1165"
                        z3="-0.6455"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.8330"
                        y3="0.3221"
                        z3="0.2929"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.0398"
                        y3="-0.9626"
                        z3="-1.9003"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.3163"
                        y3="-0.6582"
                        z3="-1.4302"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.0391"
                        y3="-2.9506"
                        z3="1.4945"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.1569"
                        y3="-0.3869"
                        z3="1.6218"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.0546"
                        y3="1.8393"
                        z3="0.4435"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.6276"
                        y3="-4.0535"
                        z3="0.8921"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.5669"
                        y3="-4.1268"
                        z3="-0.4785"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2636"
                        y3="0.9777"
                        z3="1.8050"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.8603"
                        y3="2.0821"
                        z3="2.1130"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.7941"
                        y3="0.7292"
                        z3="1.4416"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3385"
                        y3="2.3138"
                        z3="-0.9170"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.0286"
                        y3="3.0626"
                        z3="0.6534"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.6982"
                        y3="2.0172"
                        z3="-0.3445"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0105"
                        y3="2.7968"
                        z3="1.2118"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.9325"
                        y3="4.3753"
                        z3="-1.1612"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.8166"
                        y3="2.9807"
                        z3="-1.7945"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.5239"
                        y3="-0.5271"
                        z3="2.3407"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.0062"
                        y3="-1.3152"
                        z3="2.1443"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.4647"
                        y3="0.8469"
                        z3="1.4904"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.9751"
                        y3="4.1950"
                        z3="-1.5197"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.0452"
                        y3="5.5925"
                        z3="-0.9374"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.3346"
                        y3="4.9311"
                        z3="0.0570"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.5756"
                        y3="-0.0298"
                        z3="-0.4363"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.9456"
                        y3="-1.4668"
                        z3="-2.8598"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.1793"
                        y3="-0.9344"
                        z3="-2.0299"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.0750"
                        y3="-2.8765"
                        z3="2.5804"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.0243"
                        y3="-1.4704"
                        z3="1.5268"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.1961"
                        y3="-0.1995"
                        z3="1.9132"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.5142"
                        y3="-0.0407"
                        z3="2.4384"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.4080"
                        y3="2.2737"
                        z3="1.2134"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.0928"
                        y3="2.0494"
                        z3="0.7228"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.8484"
                        y3="2.3578"
                        z3="-0.4995"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.1135"
                        y3="-4.8229"
                        z3="1.4798"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.0070"
                        y3="-4.9595"
                        z3="-1.0160"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 27 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.30979999999977</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/C21H27N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13,15,19H,9-12,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,24,21,20,19,25,8,9,6,7,14,10,18,16,12,11,5,13,17,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,17.3,18.3,20.3,21.3,22.2/rA:52SNNN2CCCCCCC3C3C3C3CC3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s5;s10;s1s11;s11;s3;s14;s1s4s12;s16;s13;s16s19;s12;s18;s18;s21;s4s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7135.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=000040105.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000040105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">13 17 5 6 7 8 9 15 17 25 10 11 26 8 27 28 9 29 30 31 32 33 34 12 35 36 13 14 17 21 19 16 37 38 39 40 18 20 22 23 41 20 42 43 24 44 45 46 47 48 49 50 25 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.7796 1.778 1.4615 1.468 1.4681 1.4679 1.4681 1.4615 1.3639 1.3482 1.5377 1.515 1.1016 1.5327 1.0981 1.0939 1.5325 1.0956 1.0988 1.0988 1.097 1.0969 1.0986 1.5141 1.0968 1.1034 1.405 1.4071 1.3982 1.4117 1.4033 1.3947 1.0879 1.096 1.0956 1.0955 1.4918 1.3898 1.5406 1.5407 1.0986 1.394 1.088 1.0866 1.3877 1.089 1.0957 1.0954 1.0953 1.0952 1.0954 1.0957 1.3739 1.0833 1.0844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">13 5 5 6 8 8 9 17 2 2 2 10 10 11 2 2 2 8 8 27 2 2 2 9 9 29 3 3 3 6 6 31 3 3 3 7 7 33 5 5 5 12 12 35 5 5 13 10 10 17 1 1 11 11 11 16 3 3 3 38 38 39 14 14 18 1 1 4 16 16 16 22 22 23 13 13 20 16 16 19 12 12 24 18 18 18 45 45 46 18 18 18 48 48 49 21 21 25 4 4 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">17 6 7 7 9 15 15 25 10 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 36 35 36 36 13 14 14 17 21 21 11 19 19 16 37 37 38 39 40 39 40 40 18 20 20 4 12 12 22 23 41 23 41 41 20 42 42 19 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 25 51 51 24 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">102.8917 110.8076 110.8019 110.443 110.4126 110.7989 110.8106 118.8667 112.4649 113.8605 106.6375 111.7592 104.5619 106.8038 110.8768 111.4427 111.7133 109.8141 104.5349 108.2061 110.8584 111.5545 110.983 106.6085 109.387 107.2838 110.8597 110.8363 109.7196 109.663 108.3689 107.2941 110.8358 109.6963 110.9132 108.3348 109.6426 107.3178 123.1743 110.7981 105.0034 108.8399 103.8605 102.9536 122.5728 118.7397 118.6658 129.0501 114.6508 116.2883 122.1839 117.8995 119.8648 121.0786 119.178 119.7432 112.2549 110.5275 110.5337 108.3275 108.3409 106.6591 120.1206 119.8759 120.0034 111.3671 126.3401 122.2676 112.4994 112.451 108.849 109.7936 106.4393 106.4442 120.635 120.8168 118.5482 119.8754 121.0681 119.0562 121.9013 119.8715 118.2271 110.7838 110.4978 111.978 107.8808 107.829 107.7131 111.9861 110.494 110.7812 107.7114 107.8297 107.8798 117.1766 121.2798 121.5435 123.4947 115.3406 121.1647</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">17 17 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 15 15 15 8 8 8 15 15 15 8 8 8 9 9 9 25 25 17 17 2 2 2 11 11 11 26 26 26 2 2 10 10 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 35 35 36 36 5 5 14 14 5 5 13 13 10 10 21 21 10 10 17 17 1 1 11 11 11 11 37 37 14 14 14 20 20 20 14 14 18 18 16 16 16 23 23 23 41 41 41 16 16 16 22 22 22 41 41 41 13 13 42 42 12 12 44 44 21 21 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">13 13 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 17 17 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 21 21 21 21 19 19 19 19 16 16 16 16 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">11 19 4 12 10 11 26 10 11 26 8 27 28 8 27 28 9 29 30 9 29 30 6 31 32 6 31 32 7 33 34 7 33 34 38 39 40 38 39 40 1 12 24 52 12 35 36 12 35 36 12 35 36 13 14 13 14 13 14 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 17 21 17 21 17 21 1 19 1 19 16 37 16 37 1 4 1 4 24 44 24 44 20 42 20 42 18 20 18 20 22 23 41 22 23 41 19 43 19 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 16 43 16 43 25 51 25 51 4 52 4 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-63.3125 119.3108 -134.8725 46.9324 51.577 -179.995 -62.4723 174.538 -57.0339 60.4887 179.8284 57.1746 -64.0041 56.6599 -65.9939 172.8274 -179.879 61.4757 -58.1036 -56.7072 -175.3525 65.0682 56.7668 -65.2598 176.4256 179.9192 57.8925 -60.422 -56.8109 -176.3973 65.2263 -179.9564 60.4572 -57.9192 -61.4734 177.4612 59.6133 61.4487 -59.6166 -177.4645 -179.0301 -0.7495 0.2911 -179.7686 69.5887 -61.7881 -172.2784 -59.9318 168.6914 58.2012 -175.1009 53.5223 -56.9679 -59.1684 122.5486 69.6187 -108.6643 -176.595 5.122 -56.9406 65.7689 -177.405 66.6528 -170.6376 -53.8115 -177.4669 -54.7574 62.0687 57.0279 177.4273 -65.7488 178.6234 -60.9771 55.8467 -65.6778 54.7216 171.5455 4.7789 -176.4721 136.9459 -44.3051 -113.8979 64.8511 3.6039 -179.0696 -178.1119 -0.7854 178.7934 -1.0683 0.4425 -179.4193 -2.4261 179.5618 178.8421 0.83 -179.3965 0.5126 -0.4801 179.4291 178.1836 -1.7506 0.7437 -179.1904 179.8443 -0.0411 -0.2947 179.8199 62.3954 -62.1977 -179.8896 -117.7194 117.6875 -0.0044 -0.0168 179.7962 -179.9023 -0.0893 55.1179 174.6226 -65.3015 -178.8398 -59.3352 60.7407 -64.0134 55.4913 175.5672 65.3316 -174.5919 -55.0926 -60.7382 59.3384 178.8377 -175.5615 -55.485 64.0144 -0.3356 179.8476 179.6 -0.2168 0.0648 -179.949 -179.8459 0.1404 0.0427 -179.8943 -179.9435 0.1196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 108485 LenC2= 18844 LenP2D= 57507.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 4.70D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00119 0.00232 0.00236 0.00239 0.00657 0.00850 0.00870 0.00982 0.01019 0.01039 0.01259 0.01442 0.01477 0.01580 0.01610 0.01773 0.01946 0.02076 0.02081 0.02090 0.02114 0.02173 0.02176 0.02198 0.02269 0.02336 0.02382 0.02524 0.02841 0.02916 0.03798 0.04227 0.04374 0.04625 0.04840 0.04916 0.05272 0.05363 0.05391 0.05412 0.05469 0.05470 0.05476 0.05700 0.05746 0.06106 0.06179 0.06417 0.07039 0.07094 0.07545 0.07904 0.08853 0.08959 0.09068 0.09097 0.09115 0.09684 0.10100 0.10542 0.12684 0.14316 0.15268 0.15360 0.15673 0.15981 0.15988 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16014 0.16022 0.16038 0.16063 0.16146 0.16159 0.16681 0.17379 0.18391 0.19673 0.20322 0.21941 0.22332 0.22559 0.23485 0.23645 0.24120 0.24748 0.24854 0.25119 0.25204 0.25678 0.27565 0.27971 0.28326 0.28549 0.29289 0.29685 0.30822 0.31160 0.33019 0.33121 0.33452 0.33604 0.33773 0.33829 0.33834 0.33851 0.33912 0.34008 0.34040 0.34070 0.34118 0.34159 0.34167 0.34174 0.34179 0.34191 0.34200 0.34212 0.34223 0.34240 0.34469 0.34903 0.35024 0.35060 0.35187 0.35220 0.35463 0.35599 0.36372 0.36799 0.36923 0.39146 0.40184 0.41487 0.42052 0.43134 0.44934 0.45804 0.46299 0.46924 0.47534 0.48964 0.51490 0.53969</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.80169331D-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">0.00092421 0.00000037</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000004</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="303">3.47915 3.47977 2.81460 2.80638 2.80763 2.79746 2.80161 2.78652 2.57067 2.56807 2.96590 2.88373 2.12142 2.90556 2.11731 2.08568 2.90270 2.08369 2.11513 2.11720 2.09145 2.09066 2.11597 2.86925 2.08972 2.09181 2.68397 2.67571 2.69307 2.68216 2.67761 2.67724 2.07459 2.11646 2.08816 2.08863 2.89189 2.67546 2.93458 2.93265 2.09540 2.66435 2.07061 2.07268 2.66729 2.07332 2.08794 2.09011 2.09040 2.09009 2.08977 2.08774 2.66640 2.06707 2.07042 1.95785 1.96015 1.98883 1.91877 1.91993 1.96266 1.96572 2.08125 1.94185 1.97606 1.91821 1.92267 1.84980 1.84873 1.93105 1.93666 1.91048 1.90241 1.89236 1.88986 1.92301 1.90058 1.94554 1.90538 1.90002 1.88866 1.93082 1.94845 1.89858 1.89263 1.90710 1.88540 1.92868 1.89709 1.94766 1.90738 1.89372 1.88860 2.02529 1.90448 1.87214 1.87942 1.92599 1.84878 2.15068 2.06767 2.06275 2.19765 2.06831 2.01718 2.22019 1.96972 2.08928 2.14747 2.05220 2.08345 1.97938 1.91327 1.91393 1.88446 1.88476 1.88555 2.12154 2.05006 2.11155 1.88101 2.24549 2.15665 1.94547 1.95262 1.87401 1.93372 1.87653 1.87753 2.10812 2.08209 2.09295 2.10836 2.09009 2.08464 2.12335 2.06756 2.09228 1.94060 1.93105 1.93711 1.89034 1.88162 1.88102 1.93898 1.92983 1.94114 1.87972 1.88149 1.89050 2.05397 2.12142 2.10778 2.13379 2.02494 2.12445 -0.61319 2.62562 -3.05135 0.09915 1.12104 -2.98565 -0.92231 -2.96575 -0.78926 1.27408 -3.04620 1.12299 -0.96180 1.00302 -1.11098 3.08742 3.05364 0.96435 -1.11809 -1.01152 -3.10081 1.09994 1.00309 -1.10629 3.09800 -3.07394 1.09985 -0.97903 -1.01513 -3.10814 1.09363 3.06363 0.97062 -1.11079 -1.08751 3.08818 1.02085 1.09376 -1.01373 -3.08106 3.13604 -0.01390 -0.00238 3.14068 0.59422 -1.53185 2.75603 -1.61198 2.54513 0.54982 2.67881 0.55274 -1.44257 -1.13603 2.07617 1.05081 -2.02016 3.04388 -0.02710 -1.00356 1.13866 -3.09336 1.13060 -3.01036 -0.95920 -3.09885 -0.95663 1.09454 1.02346 3.11027 -1.11714 3.10984 -1.08654 0.96924 -1.11502 0.97179 3.02757 0.81916 -2.33308 2.95848 -0.19376 -1.31445 1.81649 0.15542 -3.08934 -3.05660 -0.01817 3.10123 -0.05285 0.02665 -3.12743 -0.00400 -3.13541 -3.13521 0.01656 -3.13561 0.00739 -0.00358 3.13942 3.05017 -0.10050 -0.00230 3.13022 3.13617 -0.01357 0.00728 3.14073 1.13046 -1.04559 -3.10177 -2.00271 2.10443 0.04824 -0.00799 -3.13501 3.12551 -0.00151 0.98814 3.08952 -1.10629 -3.10844 -1.00706 1.08031 -1.06128 1.04010 3.12747 1.10796 -3.08906 -0.98793 -1.07460 1.01156 3.11269 -3.12114 -1.03499 1.06615 0.01583 -3.14029 -3.11664 0.01043 -0.01093 3.13686 3.12923 -0.00616 0.01439 -3.12876 -3.13335 0.00669</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000024 0.000005 0.004597 0.000924</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">-4.337317e-08</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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">13 17 5 6 7 8 9 15 17 25 10 11 26 8 27 28 9 29 30 31 32 33 34 12 35 36 13 14 17 21 19 16 37 38 39 40 18 20 22 23 41 20 42 43 24 44 45 46 47 48 49 50 25 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8411 1.8415 1.4895 1.4851 1.4858 1.4804 1.4826 1.4746 1.3603 1.359 1.5695 1.526 1.1226 1.5376 1.1204 1.1037 1.536 1.1026 1.1193 1.1204 1.1067 1.1063 1.1197 1.5183 1.1058 1.1069 1.4203 1.4159 1.4251 1.4193 1.4169 1.4167 1.0978 1.12 1.105 1.1053 1.5303 1.4158 1.5529 1.5519 1.1088 1.4099 1.0957 1.0968 1.4115 1.0972 1.1049 1.106 1.1062 1.106 1.1059 1.1048 1.411 1.0939 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">13 5 5 6 8 8 9 17 2 2 2 10 10 11 2 2 2 8 8 27 2 2 2 9 9 29 3 3 3 6 6 31 3 3 3 7 7 33 5 5 5 12 12 35 5 5 13 10 10 17 1 1 11 11 11 16 3 3 3 38 38 39 14 14 18 1 1 4 16 16 16 22 22 23 13 13 20 16 16 19 12 12 24 18 18 18 45 45 46 18 18 18 48 48 49 21 21 25 4 4 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">17 6 7 7 9 15 15 25 10 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 36 35 36 36 13 14 14 17 21 21 11 19 19 16 37 37 38 39 40 39 40 40 18 20 20 4 12 12 22 23 41 23 41 41 20 42 42 19 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 25 51 51 24 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">112.1807 112.2986 113.933 109.9319 110.0013 112.4526 112.6253 119.2477 111.2612 113.2157 109.8971 110.1613 105.9939 105.9272 110.6394 110.9615 109.4608 108.9993 108.4264 108.2847 110.1813 108.8922 111.4678 109.1693 108.8669 108.2145 110.6267 111.6384 108.7811 108.4403 109.2688 108.0254 110.5086 108.6966 111.5906 109.2831 108.5022 108.2077 116.0404 109.1246 107.2667 107.6832 110.3454 105.9258 123.2276 118.4664 118.1869 125.914 118.5083 115.5751 127.2065 112.8571 119.7078 123.04 117.5837 119.3725 113.4101 109.6224 109.6606 107.9718 107.9896 108.0318 121.5534 117.4614 120.9836 107.7761 128.6535 123.5683 111.4742 111.8721 107.3734 110.7946 107.5141 107.5733 120.7861 119.2956 119.9163 120.7997 119.7545 119.4406 121.6584 118.4643 119.8773 111.1884 110.6406 110.992 108.3069 107.8084 107.7728 111.0941 110.573 111.2191 107.7009 107.8013 108.3171 117.6851 121.5457 120.7682 122.2554 116.0199 121.7247</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">17 17 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 15 15 15 8 8 8 15 15 15 8 8 8 9 9 9 25 25 17 17 2 2 2 11 11 11 26 26 26 2 2 10 10 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 35 35 36 36 5 5 14 14 5 5 13 13 10 10 21 21 10 10 17 17 1 1 11 11 11 11 37 37 14 14 14 20 20 20 14 14 18 18 16 16 16 23 23 23 41 41 41 16 16 16 22 22 22 41 41 41 13 13 42 42 12 12 44 44 21 21 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">13 13 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 17 17 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 21 21 21 21 19 19 19 19 16 16 16 16 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">11 19 4 12 10 11 26 10 11 26 8 27 28 8 27 28 9 29 30 9 29 30 6 31 32 6 31 32 7 33 34 7 33 34 38 39 40 38 39 40 1 12 24 52 12 35 36 12 35 36 12 35 36 13 14 13 14 13 14 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 17 21 17 21 17 21 1 19 1 19 16 37 16 37 1 4 1 4 24 44 24 44 20 42 20 42 18 20 18 20 22 23 41 22 23 41 19 43 19 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 16 43 16 43 25 51 25 51 4 52 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-35.1237 150.4438 -174.8396 5.6722 64.2532 -171.0442 -52.8285 -169.9345 -45.2319 72.9839 -174.5649 64.3149 -55.1372 57.4754 -63.6448 176.903 174.9941 55.2884 -64.0249 -57.9552 -177.6609 63.0257 57.4772 -63.3818 177.5059 -176.1245 63.0164 -56.0958 -58.1607 -178.0821 62.6638 175.5385 55.6171 -63.6371 -62.3156 176.9332 58.4858 62.657 -58.0942 -176.5416 179.682 -0.7978 -0.1371 179.9511 34.0379 -87.7821 157.893 -92.3648 145.8152 31.4903 153.4719 31.6519 -82.6729 -65.096 118.9474 60.2006 -115.756 174.4064 -1.5502 -57.5118 65.229 -177.2478 64.7638 -172.4955 -54.9723 -177.5609 -54.8202 62.7031 58.6374 178.2055 -64.0094 178.175 -62.2569 55.5282 -63.8873 55.6809 173.4659 46.9468 -133.667 169.5284 -11.0854 -75.2966 104.0896 8.9053 -177.0026 -175.1275 -1.0354 177.6855 -3.0278 1.5226 -179.1907 -0.2318 -179.6468 -179.6338 0.9512 -179.6552 0.4257 -0.2064 179.8746 174.7617 -5.7575 -0.1342 179.3466 179.6792 -0.7779 0.4047 179.9477 64.7255 -59.956 -177.7629 -114.8014 120.5171 2.7102 -0.4537 -179.6214 179.092 -0.0757 56.6133 177.0115 -63.3911 -178.1038 -57.7056 61.8918 -60.8133 59.5848 179.1823 63.4861 -176.9846 -56.5984 -61.5724 57.957 178.3432 -178.8266 -59.2972 61.089 0.9042 -179.9255 -178.5734 0.5969 -0.6271 179.7222 179.2908 -0.3599 0.8262 -179.267 -179.5203</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.6930"
                                 y3="-1.0025"
                                 z3="-1.8430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.0984"
                                 y3="1.2987"
                                 z3="0.2840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.5672"
                                 y3="3.7757"
                                 z3="0.0271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.9718"
                                 y3="-3.1932"
                                 z3="-1.2479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1371"
                                 y3="0.4182"
                                 z3="0.9448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.2144"
                                 y3="1.6198"
                                 z3="1.1820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.4449"
                                 y3="2.5281"
                                 z3="-0.1817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.2214"
                                 y3="2.5466"
                                 z3="0.4920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4524"
                                 y3="3.4537"
                                 z3="-0.8722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.8048"
                                 y3="-0.8199"
                                 z3="1.5660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0465"
                                 y3="0.0421"
                                 z3="0.0772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4034"
                                 y3="-1.9398"
                                 z3="0.7414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9024"
                                 y3="-0.6240"
                                 z3="-1.1514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3431"
                                 y3="0.3398"
                                 z3="0.5356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5282"
                                 y3="4.6576"
                                 z3="-0.6323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4683"
                                 y3="-0.0070"
                                 z3="-0.2119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.3903"
                                 y3="-2.1165"
                                 z3="-0.6455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.8330"
                                 y3="0.3221"
                                 z3="0.2929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.0398"
                                 y3="-0.9626"
                                 z3="-1.9003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.3163"
                                 y3="-0.6582"
                                 z3="-1.4302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.0391"
                                 y3="-2.9506"
                                 z3="1.4945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.1569"
                                 y3="-0.3869"
                                 z3="1.6218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.0546"
                                 y3="1.8393"
                                 z3="0.4435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.6276"
                                 y3="-4.0535"
                                 z3="0.8921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.5669"
                                 y3="-4.1268"
                                 z3="-0.4785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.2636"
                                 y3="0.9777"
                                 z3="1.8050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.8603"
                                 y3="2.0821"
                                 z3="2.1130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.7941"
                                 y3="0.7292"
                                 z3="1.4416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.3385"
                                 y3="2.3138"
                                 z3="-0.9170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.0286"
                                 y3="3.0626"
                                 z3="0.6534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.6982"
                                 y3="2.0172"
                                 z3="-0.3445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0105"
                                 y3="2.7968"
                                 z3="1.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.9325"
                                 y3="4.3753"
                                 z3="-1.1612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.8166"
                                 y3="2.9807"
                                 z3="-1.7945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.5239"
                                 y3="-0.5271"
                                 z3="2.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.0062"
                                 y3="-1.3152"
                                 z3="2.1443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.4647"
                                 y3="0.8469"
                                 z3="1.4904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.9751"
                                 y3="4.1950"
                                 z3="-1.5197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.0452"
                                 y3="5.5925"
                                 z3="-0.9374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.3346"
                                 y3="4.9311"
                                 z3="0.0570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.5756"
                                 y3="-0.0298"
                                 z3="-0.4363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.9456"
                                 y3="-1.4668"
                                 z3="-2.8598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.1793"
                                 y3="-0.9344"
                                 z3="-2.0299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.0750"
                                 y3="-2.8765"
                                 z3="2.5804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.0243"
                                 y3="-1.4704"
                                 z3="1.5268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.1961"
                                 y3="-0.1995"
                                 z3="1.9132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.5142"
                                 y3="-0.0407"
                                 z3="2.4384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.4080"
                                 y3="2.2737"
                                 z3="1.2134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.0928"
                                 y3="2.0494"
                                 z3="0.7228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.8484"
                                 y3="2.3578"
                                 z3="-0.4995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.1135"
                                 y3="-4.8229"
                                 z3="1.4798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.0070"
                                 y3="-4.9595"
                                 z3="-1.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.30979999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13,15,19H,9-12,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,24,21,20,19,25,8,9,6,7,14,10,18,16,12,11,5,13,17,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,17.3,18.3,20.3,21.3,22.2/rA:52SNNN2CCCCCCC3C3C3C3CC3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s5;s10;s1s11;s11;s3;s14;s1s4s12;s16;s13;s16s19;s12;s18;s18;s21;s4s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2171230 0.1734514 0.1161625</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.05947 -0.04317 -0.03929 -0.03650 0.04828 0.06188 0.07329 0.08183 0.08562 0.08948 0.09513 0.10186 0.10465 0.11028 0.11344 0.11483 0.11779 0.12253 0.12525 0.13294 0.13615 0.13791 0.14040 0.14433 0.14671 0.14832 0.15880 0.16152 0.16332 0.16896 0.17590 0.18264 0.18432 0.18489 0.18892 0.19087 0.19489 0.19580 0.19852 0.20281 0.20447 0.20638 0.20918 0.21726 0.22050 0.22290 0.22554 0.23180 0.23360 0.23991 0.24360 0.24691 0.24949 0.25759 0.26881 0.27145 0.27468 0.28245 0.28765 0.29479 0.29671 0.30495 0.31103 0.31563 0.31744 0.32176 0.32889 0.33172 0.34258 0.34606 0.35253 0.35608 0.35866 0.36480 0.36697 0.37030 0.37524 0.38012 0.38128 0.38460 0.38762 0.39024 0.39456 0.39702 0.40500 0.40841 0.41559 0.42096 0.42254 0.43513 0.44235 0.44468 0.45115 0.45350 0.46090 0.46531 0.47575 0.48502 0.49387 0.50133 0.51483 0.51666 0.52286 0.52890 0.53137 0.54568 0.55303 0.56947 0.57937 0.58416 0.58754 0.60339 0.61002 0.61732 0.62573 0.63078 0.63853 0.66010 0.66378 0.66899 0.68400 0.69732 0.70179 0.71574 0.73352 0.74735 0.76631 0.77142 0.79100 0.79945 0.81695 0.84806 0.85530 0.86892 0.87945 0.88153 0.90455 0.90829 0.91606 0.93132 0.94750 0.94924 0.95471 0.96268 0.96399 0.98470 0.99554 1.00245 1.01774 1.02542 1.02946 1.03763 1.04566 1.06040 1.06286 1.08319 1.08641 1.09600 1.10580 1.12569 1.12828 1.13315 1.13763 1.14260 1.15349 1.16341 1.17315 1.18060 1.18836 1.19915 1.21423 1.22602 1.24593 1.24628 1.25199 1.26311 1.27332 1.31810 1.33597 1.38546 1.41339 1.42551 1.46103 1.50685 1.54070 1.55269 1.55696 1.70039 5.17487 5.22770 5.29580 7.61532 22.33252 22.39134 22.51511 22.52953 22.54959 22.58028 22.59735 22.60117 22.60246 22.62318 22.62919 22.63974 22.66347 22.69042 22.69661 22.70340 22.71657 22.73812 22.75368 22.76596 22.83925 31.54196 31.54488 31.58369 191.89876</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="312">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.1583 -155.3543 -155.4957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6904 -7.8414 -10.9569</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.5795 -54.2411 37.9790 -36.9371 -7.6990 13.1998 8.7273 -6.2403 9.1517 30.6775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6621.8884 -5067.8778 -1409.4043 3.5722 -128.2513 198.1955 -193.9660 -141.5352 -50.0177 -1897.6770 -1374.5739 -1123.6078 -12.9946 -45.6383 4.9832</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>
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                                 z3="-1.903301">
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="3.27978"
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                              </property>
                           </atom>
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                                 y3="-2.517498"
                                 z3="-1.413213">
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 y3="0.3571"
                                 z3="0.576872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.700614"
                                 y3="4.074027"
                                 z3="-0.633025">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.155302"
                                 z3="-0.169312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.565675"
                                 y3="-1.977133"
                                 z3="-0.704461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.128491"
                                 y3="0.682889"
                                 z3="0.317807">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.426603"
                                 y3="-1.065142"
                                 z3="-1.819532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.670525"
                                 y3="-0.564405"
                                 z3="-1.383849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.716676"
                                 y3="-2.362389"
                                 z3="1.37367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.567241"
                                 y3="-0.009671"
                                 z3="1.636646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.12162"
                                 y3="2.226097"
                                 z3="0.481741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.786222"
                                 y3="-2.940087"
                                 z3="0.656285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.682039"
                                 y3="-2.988355"
                                 z3="-0.750012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.520383"
                                 y3="0.631987"
                                 z3="1.978669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-1.583515"
                                 y3="1.997522"
                                 z3="2.211138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-2.415012"
                                 y3="0.433236"
                                 z3="1.877923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="0.326087"
                                 y3="1.847831"
                                 z3="-1.003406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.060331"
                                 y3="2.86888"
                                 z3="0.455009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.639374"
                                 y3="1.371397"
                                 z3="-0.01567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.891031"
                                 y3="2.403956"
                                 z3="1.439658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.179973"
                                 y3="3.798431"
                                 z3="-1.464709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.978408"
                                 y3="2.211573"
                                 z3="-1.774974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.838697"
                                 y3="-1.140127"
                                 z3="2.588228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.397201"
                                 y3="-1.961624"
                                 z3="1.630299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.636543"
                                 y3="0.910322"
                                 z3="1.523962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.26428"
                                 y3="3.516845"
                                 z3="-1.424338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.271604"
                                 y3="4.981515"
                                 z3="-1.095043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.423074"
                                 y3="4.392706"
                                 z3="0.140336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.880766"
                                 y3="0.431891"
                                 z3="-0.457179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.36466"
                                 y3="-1.640297"
                                 z3="-2.750103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.567134"
                                 y3="-0.747783"
                                 z3="-1.988383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.765249"
                                 y3="-2.295685"
                                 z3="2.467713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.606984"
                                 y3="-1.107375"
                                 z3="1.51721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.568591"
                                 y3="0.342452"
                                 z3="1.947505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.860265"
                                 y3="0.216006"
                                 z3="2.456959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.401978"
                                 y3="2.540461"
                                 z3="1.260574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.122006"
                                 y3="2.589449"
                                 z3="0.781951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.838855"
                                 y3="2.727144"
                                 z3="-0.461417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.67071"
                                 y3="-3.33339"
                                 z3="1.165698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.478238"
                                 y3="-3.411357"
                                 z3="-1.37251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.30979999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13,15,19H,9-12,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,24,21,20,19,25,8,9,6,7,14,10,18,16,12,11,5,13,17,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,17.3,18.3,20.3,21.3,22.2/rA:52SNNN2CCCCCCC3C3C3C3CC3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s5;s10;s1s11;s11;s3;s14;s1s4s12;s16;s13;s16s19;s12;s18;s18;s21;s4s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2748550 0.1467825 0.1156620</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 296 296 297 297 297 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 21736 NPrTT= 108485 LenC2= 18819 LenP2D= 57476.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 5.50D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 300 300 300 300 300 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.83467892826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.95761972155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122940793298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.22429690614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266677184582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.23011018133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005813275196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26747356722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037363385888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26933432591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001860758686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26941444891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080123002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26943239266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017943749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26924345673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000188935931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26924319378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000262944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26924439278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001198998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26924480087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000408094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26924481947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26924482024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26924482045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.26924482038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</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">-1377.26924482</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.372645822081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.032608265221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.877194710684e+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">Keep J ints in memory in canonical form, NReq=1207758252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315054 IEndB=      315054 NGot=  4160749568 MDV=  2968323309</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2968323309 LenY=  2968225524</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">4.88776455e-01 2.70758923e-01 1.38850255e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010165740 0.008052449 -0.031070699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005559563 -0.002490955 -0.007324346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306459 0.007034309 0.004706764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226454 0.001052190 -0.006789586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004949351 -0.008406287 0.000585094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016019879 0.003072278 -0.013000092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007926771 0.005298247 -0.013515732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007991493 0.002890445 0.008416036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007065910 0.000128246 0.008613469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014434519 -0.009035051 0.005924120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523989 0.004233336 0.007574888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002405580 0.007924529 0.015524441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010009871 0.002780241 0.003619487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012015291 -0.001718509 0.001131076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000825779 0.008587773 0.006754179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010792599 0.003209066 0.006424494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008526400 -0.015111728 -0.004742987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017572870 0.005508475 0.008955159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003168113 -0.003390923 -0.008711378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109526 -0.003573922 -0.010126388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001671990 0.003871077 0.010064517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417121 -0.003327519 -0.000594087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187836 0.001379372 -0.003168357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003285114 -0.004780687 0.021521745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004484748 -0.006824699 -0.029489766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008737133 0.004236032 0.012990152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004063832 0.007204089 0.011709061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001136204 -0.007857086 0.001127097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004326821 -0.006627485 -0.001829540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005007573 0.007678794 0.010695979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004240790 -0.008943216 -0.009653990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200809 0.003533727 0.003957910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001557180 0.006497772 -0.000609879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904511 -0.007785125 -0.010698071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004634433 0.003295528 0.001075342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005723654 -0.000094647 0.003243556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000531546 0.003284509 0.004998520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007041888 -0.004905843 -0.012451432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003983152 0.004535147 -0.002471426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004948211 0.000031465 0.004419329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002802048 -0.002847441 -0.005596845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004775985 -0.003284337 -0.003294942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006347555 -0.000842908 -0.002055212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001209257 0.003726034 0.005637183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863824 -0.006354377 0.000163624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006234625 0.001626102 0.002063135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004452393 0.002502206 0.004524789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004476421 0.002060965 0.004806089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006274854 0.001207834 0.002280270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001329631 0.003630090 -0.005091808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003074273 -0.005616449 0.003303828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003727067 -0.006253133 -0.004524767</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031070699</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007375858</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">-1377.29327220981</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29328157354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009363725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29328143896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000134582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29328162905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29328163746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29328163907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29328163926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29328163927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1377.29328164</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.371137641891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.005612204923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.864562770136e+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">Keep J ints in memory in canonical form, NReq=1207758252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315054 IEndB=      315054 NGot=  4160749568 MDV=  2968323309</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2968323309 LenY=  2968225524</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-88.090460 -13.997936 -13.987888 -13.981165 -9.967010 -9.940423 -9.937188 -9.936341 -9.930170 -9.921675 -9.919288 -9.914135 -9.913018 -9.912549 -9.911714 -9.911341 -9.910826 -9.909270 -9.908104 -9.907926 -9.906479 -9.905353 -9.904141 -9.886305 -9.885928 -7.691650 -5.715265 -5.709019 -5.701300 -0.871429 -0.855312 -0.820881 -0.789355 -0.748816 -0.739894 -0.717887 -0.708374 -0.685940 -0.680334 -0.665065 -0.642707 -0.624447 -0.615776 -0.595941 -0.572326 -0.563793 -0.562468 -0.556474 -0.534607 -0.529105 -0.500949 -0.482291 -0.465413 -0.450985 -0.442702 -0.436949 -0.427627 -0.415236 -0.406352 -0.404799 -0.403547 -0.397600 -0.388938 -0.385378 -0.381412 -0.377570 -0.373159 -0.368943 -0.360587 -0.358769 -0.352055 -0.346499 -0.344294 -0.339892 -0.334982 -0.328029 -0.322181 -0.318877 -0.312769 -0.303782 -0.301335 -0.299459 -0.291936 -0.288066 -0.286102 -0.279706 -0.273760 -0.267657 -0.246392 -0.229956 -0.224738 -0.204876 -0.180976 -0.163072 -0.156275 -0.058203 -0.049385 -0.042161 -0.036128 0.026671 0.029244 0.069033 0.074241 0.077585 0.086594 0.088477 0.096075 0.099997 0.106802 0.108594 0.109782 0.111945 0.117856 0.121929 0.127049 0.131181 0.134490 0.136404 0.139971 0.142023 0.146918 0.151573 0.156481 0.158107 0.161302 0.163520 0.169320 0.178024 0.178607 0.183844 0.185351 0.187263 0.189017 0.191150 0.194934 0.197481 0.202563 0.206836 0.208689 0.213977 0.215217 0.220037 0.223019 0.225386 0.229331 0.240767 0.243071 0.253310 0.256637 0.265789 0.268237 0.279257 0.281340 0.284383 0.288941 0.292895 0.297674 0.300654 0.311541 0.318321 0.325329 0.329653 0.331361 0.335917 0.338409 0.342828 0.347604 0.351253 0.353518 0.354964 0.360454 0.361794 0.366801 0.373474 0.377627 0.382545 0.385572 0.389420 0.398659 0.401627 0.409375 0.411748 0.416034 0.418868 0.425852 0.434455 0.436031 0.440235 0.442695 0.453535 0.456305 0.460772 0.479181 0.482013 0.496739 0.501014 0.508178 0.514669 0.520588 0.531971 0.534452 0.552671 0.559965 0.569717 0.577540 0.584188 0.589960 0.599946 0.601480 0.618535 0.623691 0.633899 0.636750 0.645609 0.659787 0.667611 0.688667 0.694206 0.701900 0.716666 0.739049 0.748192 0.762061 0.779054 0.804774 0.823566 0.846598 0.854222 0.856878 0.876725 0.891772 0.900359 0.907091 0.907369 0.926997 0.934524 0.941683 0.944897 0.951008 0.961043 0.968201 0.980065 0.991543 0.999029 1.014539 1.016784 1.041548 1.052914 1.059073 1.067652 1.075727 1.077490 1.086744 1.106579 1.111734 1.114147 1.125431 1.130941 1.139734 1.154668 1.163216 1.168402 1.171912 1.187895 1.203384 1.205927 1.228522 1.231294 1.234376 1.244160 1.253270 1.275855 1.308883 1.311863 1.373662 1.399973 1.412776 1.435197 1.514381 1.520813 1.540457 1.544182 1.676787 5.146385 5.183539 5.336699 7.601683 22.333883 22.362255 22.503970 22.518847 22.542306 22.571034 22.583969 22.594050 22.597160 22.614922 22.621654 22.634296 22.655760 22.669433 22.682352 22.689875 22.706059 22.711909 22.737101 22.745710 22.813859 31.537778 31.540396 31.568502 191.882351</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">121.095702 22.045670 22.048558 22.049558 15.954984 15.957934 15.954060 15.955881 15.955148 15.954686 15.953418 15.956963 15.954975 15.954939 15.958644 15.957565 15.955653 15.954242 15.957441 15.957080 15.954524 15.952813 15.957636 15.957154 15.957172 18.392717 17.451064 17.461966 17.472485 1.833613 1.653550 1.753504 1.543905 1.607205 1.608667 1.598283 1.645537 1.544187 1.591747 1.607612 1.593675 1.802036 1.348959 1.579968 1.448775 1.556085 1.537112 1.467498 1.687985 1.395246 1.395555 1.299488 1.177910 1.175225 1.245735 1.335733 1.323059 1.262763 1.098681 1.196181 1.199754 1.152190 1.283993 1.277934 1.216538 1.123439 1.295608 1.026611 1.225253 1.257194 1.301035 1.168734 1.311302 1.046208 1.198148 1.304769 1.221413 1.234151 1.387843 1.292819 1.238804 1.155939 1.467501 1.371692 1.493807 1.478683 1.656080 1.352636 1.371402 1.232923 1.257043 1.901479 1.702280 1.716673 1.640832 1.626976 1.480683 1.447440 1.607058 2.508041 2.181379 1.219645 1.489022 1.494161 1.219865 1.458045 1.235376 1.203253 1.196789 1.356315 1.114381 1.278599 1.205072 1.322130 1.341087 1.250972 1.058497 1.209941 1.236018 1.232713 1.050563 1.352700 1.398978 1.314675 1.421774 1.195788 1.241595 1.271903 1.216154 1.104155 1.290086 1.240578 1.306277 1.105940 1.325192 1.410375 1.317551 1.449532 1.322195 1.391781 1.253446 1.574806 1.281809 1.195101 1.353097 1.333597 1.418653 1.614073 1.424211 1.309972 1.385306 1.411354 1.310056 1.488420 1.529347 1.497608 1.434901 1.587559 1.616405 1.685412 1.382417 1.498269 1.593833 1.552010 1.764165 1.813386 1.854295 1.707568 1.941026 1.894247 2.072460 1.994327 2.080011 2.030758 1.933383 2.114025 1.949000 1.900968 2.004024 1.813260 2.115849 2.169015 2.155061 2.208324 2.023945 2.266940 1.985303 2.189088 2.183652 2.128181 2.329086 2.014358 2.092040 2.282871 2.109158 1.958463 1.978444 1.946394 2.171086 2.156498 2.031078 2.082173 2.382470 2.244725 2.459491 2.214733 2.171041 2.254716 2.778621 2.388711 2.286432 2.305060 2.711683 2.299150 2.437974 2.409483 2.029811 2.178399 2.225298 2.283630 2.038240 2.296107 2.200932 2.311933 2.388760 2.368266 2.838365 2.680654 2.685596 2.892376 2.665299 2.771848 2.666980 2.803787 2.831997 2.654813 2.943056 2.890596 3.105521 2.746872 2.973842 2.870285 2.865457 2.795979 2.931137 2.839603 2.677966 2.793361 2.875222 2.820835 2.825871 2.765039 2.689617 2.749646 2.831256 2.739823 2.653508 2.807588 2.783928 2.803058 2.705570 2.912897 2.727099 2.801530 2.926488 2.697880 2.844599 2.594239 2.740191 2.753959 2.946725 2.965830 2.809459 2.888930 3.018822 3.240243 3.022591 3.148302 3.350182 3.466827 3.595567 3.260789 3.910406 13.850471 13.854172 13.878809 29.866474 57.408074 57.405889 57.408842 57.400850 57.410339 57.409246 57.403003 57.400367 57.412581 57.403750 57.397132 57.388567 57.400010 57.396207 57.385128 57.383731 57.391069 57.399948 57.387751 57.399422 57.389782 80.072898 80.069240 80.072186 495.453040</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.371137641891D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10192.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 11:05:59 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        y3="4.9815153"
                        z3="-1.09504261"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.42307416"
                        y3="4.39270602"
                        z3="0.14033633"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.88076612"
                        y3="0.43189128"
                        z3="-0.4571787"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.36465974"
                        y3="-1.64029711"
                        z3="-2.75010252"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.56713388"
                        y3="-0.74778282"
                        z3="-1.98838328"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.76524899"
                        y3="-2.29568519"
                        z3="2.46771276"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.60698433"
                        y3="-1.10737468"
                        z3="1.51721017"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.56859095"
                        y3="0.3424517"
                        z3="1.94750482"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.86026502"
                        y3="0.21600616"
                        z3="2.45695855"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.40197754"
                        y3="2.5404609"
                        z3="1.26057443"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.1220064"
                        y3="2.58944904"
                        z3="0.7819506"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.83885541"
                        y3="2.72714408"
                        z3="-0.46141672"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.67071012"
                        y3="-3.33339001"
                        z3="1.16569817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.47823844"
                        y3="-3.41135698"
                        z3="-1.37251048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.30979999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13,15,19H,9-12,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,24,21,20,19,25,8,9,6,7,14,10,18,16,12,11,5,13,17,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,17.3,18.3,20.3,21.3,22.2/rA:52SNNN2CCCCCCC3C3C3C3CC3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s5;s10;s1s11;s11;s3;s14;s1s4s12;s16;s13;s16s19;s12;s18;s18;s21;s4s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H27N3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.26855"
                        y3="-1.45631"
                        z3="-1.9033"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.94176"
                        y3="0.95235"
                        z3="0.43709"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.62549"
                        y3="3.27978"
                        z3="-0.01041"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.59333"
                        y3="-2.5175"
                        z3="-1.41321"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.12037"
                        y3="0.11761"
                        z3="1.06455"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.99937"
                        y3="1.33976"
                        z3="1.40507"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.42674"
                        y3="2.15901"
                        z3="-0.26027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.14096"
                        y3="2.08287"
                        z3="0.69187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.57361"
                        y3="2.88613"
                        z3="-0.97818"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.45362"
                        y3="-1.25718"
                        z3="1.55825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3226"
                        y3="-0.11125"
                        z3="0.15298"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.56536"
                        y3="-1.85659"
                        z3="0.71556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.25002"
                        y3="-0.84368"
                        z3="-1.06173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.58982"
                        y3="0.3571"
                        z3="0.57687"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.70061"
                        y3="4.07403"
                        z3="-0.63303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7771"
                        y3="0.1553"
                        z3="-0.16931"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.56568"
                        y3="-1.97713"
                        z3="-0.70446"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.12849"
                        y3="0.68289"
                        z3="0.31781"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4266"
                        y3="-1.06514"
                        z3="-1.81953"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.67053"
                        y3="-0.56441"
                        z3="-1.38385"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.71668"
                        y3="-2.36239"
                        z3="1.37367"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.56724"
                        y3="-0.00967"
                        z3="1.63665"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.12162"
                        y3="2.2261"
                        z3="0.48174"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.78622"
                        y3="-2.94009"
                        z3="0.65629"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.68204"
                        y3="-2.98836"
                        z3="-0.75001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.52038"
                        y3="0.63199"
                        z3="1.97867"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.58352"
                        y3="1.99752"
                        z3="2.21114"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.41501"
                        y3="0.43324"
                        z3="1.87792"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.32609"
                        y3="1.84783"
                        z3="-1.00341"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.06033"
                        y3="2.86888"
                        z3="0.45501"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.63937"
                        y3="1.3714"
                        z3="-0.01567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.89103"
                        y3="2.40396"
                        z3="1.43966"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.17997"
                        y3="3.79843"
                        z3="-1.46471"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.97841"
                        y3="2.21157"
                        z3="-1.77497"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.8387"
                        y3="-1.14013"
                        z3="2.58823"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3972"
                        y3="-1.96162"
                        z3="1.6303"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.63654"
                        y3="0.91032"
                        z3="1.52396"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.26428"
                        y3="3.51684"
                        z3="-1.42434"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.2716"
                        y3="4.98151"
                        z3="-1.09504"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.42307"
                        y3="4.39271"
                        z3="0.14034"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.88077"
                        y3="0.43189"
                        z3="-0.45718"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.36466"
                        y3="-1.6403"
                        z3="-2.7501"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.56713"
                        y3="-0.74778"
                        z3="-1.98838"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.76525"
                        y3="-2.29569"
                        z3="2.46771"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.60698"
                        y3="-1.10737"
                        z3="1.51721"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.56859"
                        y3="0.34245"
                        z3="1.94751"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.86027"
                        y3="0.21601"
                        z3="2.45696"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.40198"
                        y3="2.54046"
                        z3="1.26057"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.12201"
                        y3="2.58945"
                        z3="0.78195"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.83886"
                        y3="2.72714"
                        z3="-0.46142"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.67071"
                        y3="-3.33339"
                        z3="1.1657"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.47824"
                        y3="-3.41136"
                        z3="-1.37251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 27 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.30979999999977</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/C21H27N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13,15,19H,9-12,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,24,21,20,19,25,8,9,6,7,14,10,18,16,12,11,5,13,17,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,17.3,18.3,20.3,21.3,22.2/rA:52SNNN2CCCCCCC3C3C3C3CC3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s5;s10;s1s11;s11;s3;s14;s1s4s12;s16;s13;s16s19;s12;s18;s18;s21;s4s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9236.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=000040105-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">000040105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000522 0.000104 0.079548 0.024012</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.357106e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2392.6185127536</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H27N3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.460416"
                                 y3="-1.659537"
                                 z3="-1.703294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.850426"
                                 y3="0.997567"
                                 z3="0.422725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.345082"
                                 y3="3.41376"
                                 z3="-0.193845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.849278"
                                 y3="-2.466098"
                                 z3="-1.060084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.157322"
                                 y3="0.132654"
                                 z3="1.097251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.839172"
                                 y3="1.56042"
                                 z3="1.377288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.258358"
                                 y3="2.087778"
                                 z3="-0.394888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.93661"
                                 y3="2.333706"
                                 z3="0.627793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.362562"
                                 y3="2.845237"
                                 z3="-1.147481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.514363"
                                 y3="-1.137375"
                                 z3="1.729005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.305352"
                                 y3="-0.280461"
                                 z3="0.180704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.699842"
                                 y3="-1.710276"
                                 z3="0.972827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.131297"
                                 y3="-1.109085"
                                 z3="-0.959614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.620848"
                                 y3="0.111529"
                                 z3="0.528092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.369033"
                                 y3="4.240064"
                                 z3="-0.859515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.761698"
                                 y3="-0.258695"
                                 z3="-0.225924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.756923"
                                 y3="-1.956386"
                                 z3="-0.429728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.168111"
                                 y3="0.190365"
                                 z3="0.176875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.259449"
                                 y3="-1.498927"
                                 z3="-1.723127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.554875"
                                 y3="-1.071721"
                                 z3="-1.366384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.867603"
                                 y3="-2.053113"
                                 z3="1.703084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.589743"
                                 y3="-0.417525"
                                 z3="1.542223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.297139"
                                 y3="1.736741"
                                 z3="0.198883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.005118"
                                 y3="-2.596983"
                                 z3="1.068601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.951567"
                                 y3="-2.779269"
                                 z3="-0.329526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.629161"
                                 y3="0.689601"
                                 z3="1.950123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.342972"
                                 y3="2.248621"
                                 z3="2.109067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.314246"
                                 y3="0.739337"
                                 z3="1.941437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.440678"
                                 y3="1.647173"
                                 z3="-1.124992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.310187"
                                 y3="2.813382"
                                 z3="0.239952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.516333"
                                 y3="1.608188"
                                 z3="0.00108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.631911"
                                 y3="2.784314"
                                 z3="1.361543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.909361"
                                 y3="3.672753"
                                 z3="-1.725226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.848866"
                                 y3="2.140236"
                                 z3="-1.868768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.854177"
                                 y3="-0.895885"
                                 z3="2.753237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.275745"
                                 y3="-1.904081"
                                 z3="1.843981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.745223"
                                 y3="0.740755"
                                 z3="1.41906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.003443"
                                 y3="3.665858"
                                 z3="-1.58212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.880206"
                                 y3="5.061901"
                                 z3="-1.413298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.036205"
                                 y3="4.688155"
                                 z3="-0.100773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.870645"
                                 y3="-0.193317"
                                 z3="-0.590429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.118607"
                                 y3="-2.147116"
                                 z3="-2.59526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.412456"
                                 y3="-1.385705"
                                 z3="-1.973809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.874455"
                                 y3="-1.885207"
                                 z3="2.787289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.532583"
                                 y3="-1.520773"
                                 z3="1.522882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.626936"
                                 y3="-0.127749"
                                 z3="1.794384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.931667"
                                 y3="-0.058876"
                                 z3="2.355836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.632588"
                                 y3="2.180793"
                                 z3="0.963396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.333973"
                                 y3="2.036794"
                                 z3="0.439439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.026976"
                                 y3="2.174489"
                                 z3="-0.778839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.902512"
                                 y3="-2.864714"
                                 z3="1.633856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.800669"
                                 y3="-3.185027"
                                 z3="-0.890555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.30979999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13,15,19H,9-12,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,24,21,20,19,25,8,9,6,7,14,10,18,16,12,11,5,13,17,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,17.3,18.3,20.3,21.3,22.2/rA:52SNNN2CCCCCCC3C3C3C3CC3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s6;s3s7;s5;s5;s10;s1s11;s11;s3;s14;s1s4s12;s16;s13;s16s19;s12;s18;s18;s21;s4s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2748550 0.1467825 0.1156620</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= 21736 NPrTT= 108485 LenC2= 18819 LenP2D= 57476.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 5.50D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 300 300 300 300 300 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.87133290446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.97133474398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100001839521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.24379979300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272465049024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.24795859514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004158802132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29058812896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042629533826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29304489169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002456762732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29316992151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125029814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29320635303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036431527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29321124882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004895788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29332164355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110394725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29332982244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008178889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29332777122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002051220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29333017892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002407701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29333024381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29333024460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29333024470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29333024482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.29333024481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1377.29333024</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.371137261255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.005611520986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.864562416733e+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=      314950 IEndB=      314950 NGot=   402653184 MDV=   402452531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402452531 LenY=   402354746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652348 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= 760000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 6.39D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 9.28D+01 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 7.82D-01 6.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 3.77D-04 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 4.69D-08 1.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 3.54D-12 1.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.40D-15 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 721 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 268.72 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">363.119 34.814 218.239 -12.289 10.980 224.816</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">611.400 82.202 343.765 -28.573 57.285 477.088</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">PT12528.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 11:58:41 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-88.09047 -13.99793 -13.98792 -13.98117 -9.96699 -9.94042 -9.93717 -9.93634 -9.93017 -9.92167 -9.91928 -9.91416 -9.91302 -9.91255 -9.91172 -9.91136 -9.91082 -9.90927 -9.90812 -9.90795 -9.90648 -9.90535 -9.90415 -9.88630 -9.88593 -7.69166 -5.71527 -5.70903 -5.70131 -0.87143 -0.85533 -0.82088 -0.78935 -0.74882 -0.73989 -0.71789 -0.70838 -0.68594 -0.68033 -0.66507 -0.64272 -0.62444 -0.61578 -0.59594 -0.57233 -0.56380 -0.56247 -0.55648 -0.53461 -0.52911 -0.50096 -0.48229 -0.46543 -0.45099 -0.44272 -0.43696 -0.42763 -0.41524 -0.40636 -0.40480 -0.40355 -0.39760 -0.38894 -0.38538 -0.38141 -0.37757 -0.37316 -0.36895 -0.36059 -0.35877 -0.35205 -0.34650 -0.34429 -0.33989 -0.33498 -0.32803 -0.32218 -0.31888 -0.31277 -0.30378 -0.30134 -0.29946 -0.29194 -0.28807 -0.28611 -0.27971 -0.27375 -0.26765 -0.24639 -0.22995 -0.22474 -0.20487 -0.18099 -0.16308 -0.15627</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.05820 -0.04938 -0.04216 -0.03613 0.02668 0.02925 0.06903 0.07423 0.07757 0.08660 0.08847 0.09608 0.10000 0.10680 0.10859 0.10978 0.11195 0.11785 0.12193 0.12704 0.13118 0.13450 0.13641 0.13997 0.14202 0.14692 0.15157 0.15648 0.15811 0.16130 0.16351 0.16931 0.17802 0.17859 0.18383 0.18535 0.18726 0.18902 0.19115 0.19492 0.19747 0.20256 0.20683 0.20868 0.21397 0.21521 0.22003 0.22303 0.22537 0.22934 0.24077 0.24307 0.25330 0.25663 0.26580 0.26823 0.27924 0.28134 0.28437 0.28894 0.29291 0.29768 0.30068 0.31152 0.31832 0.32534 0.32967 0.33135 0.33589 0.33840 0.34283 0.34761 0.35125 0.35350 0.35496 0.36045 0.36179 0.36680 0.37346 0.37760 0.38253 0.38557 0.38942 0.39865 0.40162 0.40937 0.41175 0.41603 0.41887 0.42585 0.43448 0.43606 0.44026 0.44270 0.45352 0.45632 0.46077 0.47919 0.48201 0.49674 0.50102 0.50818 0.51467 0.52059 0.53197 0.53445 0.55265 0.55997 0.56969 0.57754 0.58419 0.58997 0.59996 0.60149 0.61853 0.62369 0.63390 0.63675 0.64562 0.65976 0.66759 0.68865 0.69423 0.70190 0.71667 0.73906 0.74821 0.76207 0.77895 0.80477 0.82359 0.84654 0.85419 0.85688 0.87671 0.89177 0.90035 0.90710 0.90739 0.92700 0.93452 0.94166 0.94487 0.95101 0.96102 0.96820 0.98006 0.99155 0.99902 1.01456 1.01677 1.04155 1.05293 1.05906 1.06764 1.07572 1.07749 1.08675 1.10656 1.11175 1.11415 1.12543 1.13095 1.13972 1.15467 1.16322 1.16840 1.17191 1.18790 1.20339 1.20593 1.22854 1.23130 1.23437 1.24416 1.25328 1.27585 1.30888 1.31187 1.37367 1.39998 1.41277 1.43519 1.51437 1.52080 1.54045 1.54419 1.67677 5.14634 5.18351 5.33669 7.60167 22.33389 22.36226 22.50397 22.51883 22.54230 22.57103 22.58397 22.59404 22.59714 22.61492 22.62165 22.63428 22.65576 22.66944 22.68234 22.68987 22.70605 22.71191 22.73711 22.74571 22.81386 31.53778 31.54040 31.56848 191.88234</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">S N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.233404 -0.103497 -0.060230 0.010360 -0.188023 -0.355913 -0.348662 -0.393119 -0.399429 -0.625330 0.597929 0.629432 -0.420645 -0.650996 -0.614661 0.583864 -0.483691 -0.253401 -0.247256 -0.492500 -0.366541 -0.691935 -0.693164 -0.187106 -0.370744 0.201099 0.188104 0.217685 0.230816 0.186962 0.195491 0.202347 0.203280 0.199535 0.222918 0.253338 0.241153 0.189845 0.221511 0.220019 0.209849 0.250768 0.239141 0.238415 0.227603 0.213753 0.211776 0.210816 0.213767 0.228364 0.230112 0.243386</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.233404 -0.103497 -0.060230 0.010360 0.013077 0.049876 0.069116 0.004720 0.003387 -0.149074 0.597929 0.629432 -0.420645 -0.409842 0.016714 0.583864 -0.483691 -0.043552 0.003512 -0.253360 -0.128127 -0.038803 -0.040217 0.043006 -0.127358</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.34466189e-01 4.51853508e-01 1.26622831e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.63118909e+02 3.48143349e+01 2.18238796e+02 -1.22888047e+01 1.09801584e+01 2.24815906e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1488 -0.0013 -0.0011 0.0006 6.7571 11.6651 21.6116 28.9636 32.9834</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">21.5957 28.7047 32.9398 51.5238 61.4094 81.1279 87.4162 114.7398 126.1429 150.9723 181.8032 189.9090 205.7672 213.2308 221.5782 237.5867 241.8355 249.5745 264.4877 282.2808 283.0142 310.8316 323.2757 343.2137 361.6291 378.9942 393.8745 407.5057 419.6346 449.8442 451.6137 482.2550 494.3953 495.7228 503.4975 539.6917 576.3164 610.0754 627.9494 639.9511 653.4545 682.3043 717.1433 742.2200 753.6966 758.6005 779.5925 793.3722 840.7047 844.3840 849.5012 855.3088 901.8326 910.7722 917.4058 926.0458 929.2813 949.0962 953.2222 963.1659 971.8420 994.3776 1010.0642 1029.9625 1033.2231 1047.4846 1051.5638 1057.8395 1074.7671 1081.2954 1083.4960 1112.7801 1115.8082 1125.3357 1130.6587 1136.6021 1148.9242 1150.0341 1152.9045 1178.2609 1183.3384 1195.3019 1209.4002 1223.9407 1241.8871 1249.6597 1258.7955 1272.4789 1283.8149 1289.3976 1306.0434 1309.0371 1318.2872 1324.6580 1336.6580 1341.7391 1353.7046 1359.1035 1375.3735 1375.9361 1378.3220 1388.8092 1394.8779 1402.2302 1417.4425 1426.1767 1429.8020 1450.1836 1452.4544 1458.5246 1462.4946 1465.0567 1467.0977 1467.3953 1472.4504 1473.7694 1479.5304 1481.8679 1488.0768 1542.4984 1574.4450 1575.3909 1605.3655 2814.5552 2846.2254 2852.7262 2861.4515 2863.7477 2877.7556 2974.0900 2976.7258 2980.9644 2988.8618 3015.4964 3021.8892 3028.5241 3035.8584 3051.3199 3062.5106 3066.5330 3073.5565 3073.6690 3077.2289 3081.4615 3107.1294 3119.1510 3121.0683 3135.4286 3145.1630 3169.7938</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">4.4360 3.8307 3.4723 2.9774 4.1695 4.0832 4.2382 3.6241 4.2507 3.9744 3.2968 4.2394 2.8214 1.1231 1.1767 1.2311 3.1503 2.9592 2.6935 3.6872 2.4168 2.5238 2.9803 2.8946 2.9095 4.1085 2.4209 3.4231 4.4350 4.3561 4.6132 2.9861 3.4697 3.3121 3.4776 4.4283 3.1550 3.7194 3.8370 6.3513 4.0733 4.3136 3.8089 4.2692 3.3292 3.2730 5.0086 1.3682 1.3822 3.1521 1.5795 3.7518 2.4247 1.6260 1.1849 1.8042 1.6848 2.0695 1.4389 1.3769 1.4512 2.6990 2.4268 5.2698 2.6791 1.6405 3.2387 2.9126 1.6565 1.7380 1.6753 2.5718 2.0322 2.1044 1.8989 2.0259 2.1002 3.1531 2.1163 1.3941 1.6878 1.1029 1.4978 1.9449 1.6199 1.5266 1.6809 1.3589 1.5213 1.6080 1.2916 1.3272 1.8717 6.0454 1.5277 1.4374 1.5625 1.6158 1.4136 1.1967 2.0840 1.7721 1.2176 1.8668 2.3608 2.5522 1.1682 1.0792 1.0775 1.0776 1.1159 1.1391 1.0461 1.0511 1.8745 1.1070 1.0537 1.0537 1.1654 5.4128 6.7407 6.6666 6.0500 1.0810 1.0695 1.0627 1.0701 1.0669 1.0669 1.0348 1.0352 1.0844 1.0607 1.0729 1.0887 1.0906 1.1010 1.0868 1.0890 1.0999 1.0991 1.1009 1.1005 1.0997 1.0901 1.0894 1.0876 1.0902 1.0963 1.0994</array>
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                        x3="-1.573608"
                        y3="2.886127"
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                        x3="-0.453619"
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                        y3="-1.856589"
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                        y3="-0.843676"
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                        y3="0.3571"
                        z3="0.576872"/>
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                        id="a15"
                        x3="-3.700614"
                        y3="4.074027"
                        z3="-0.633025"/>
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                        id="a16"
                        x3="3.777096"
                        y3="0.155302"
                        z3="-0.169312"/>
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                        x3="-1.565675"
                        y3="-1.977133"
                        z3="-0.704461"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.128491"
                        y3="0.682889"
                        z3="0.317807"/>
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                        y3="-1.065142"
                        z3="-1.819532"/>
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                        y3="-0.009671"
                        z3="1.636646"/>
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                        z3="-0.750012"/>
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                        x3="-1.583515"
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                        z3="-1.774974"/>
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                        y3="-1.961624"
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                        id="a37"
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                        y3="0.910322"
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                        z3="-1.424338"/>
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                        x3="-3.271604"
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                        z3="-1.095043"/>
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                        z3="-2.750103"/>
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                        x3="-2.765249"
                        y3="-2.295685"
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                        id="a45"
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                        z3="1.51721"/>
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                        id="a46"
                        x3="6.568591"
                        y3="0.342452"
                        z3="1.947505"/>
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                        id="a47"
                        x3="4.860265"
                        y3="0.216006"
                        z3="2.456959"/>
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                        id="a48"
                        x3="4.401978"
                        y3="2.540461"
                        z3="1.260574"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.122006"
                        y3="2.589449"
                        z3="0.781951"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.838855"
                        y3="2.727144"
                        z3="-0.461417"/>
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                        id="a51"
                        x3="-4.67071"
                        y3="-3.33339"
                        z3="1.165698"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.478238"
                        y3="-3.411357"
                        z3="-1.37251"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.30979999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13,15,19H,9-12,14H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
