<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210858</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.10464"
                        y3="0.89737"
                        z3="-0.0267"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-9.1212"
                        y3="-0.55102"
                        z3="-0.91497"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.75816"
                        y3="-0.16079"
                        z3="0.71652"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.52299"
                        y3="0.0017"
                        z3="-0.15825"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.18498"
                        y3="0.56136"
                        z3="0.74296"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.46215"
                        y3="-5.18215"
                        z3="-0.6143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.87659"
                        y3="-0.69248"
                        z3="1.56463"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.25311"
                        y3="0.99791"
                        z3="-0.09742"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.02849"
                        y3="-1.1601"
                        z3="0.65276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.40463"
                        y3="0.52778"
                        z3="-1.00911"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.58666"
                        y3="0.23119"
                        z3="1.56727"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.32954"
                        y3="0.26606"
                        z3="0.68295"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.69847"
                        y3="-0.39119"
                        z3="-0.9976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.93828"
                        y3="0.39325"
                        z3="1.54105"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.96027"
                        y3="-0.25995"
                        z3="-0.12475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.79873"
                        y3="-0.59373"
                        z3="0.18313"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.55283"
                        y3="1.87306"
                        z3="0.31552"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.15057"
                        y3="-0.55379"
                        z3="-0.23122"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.87558"
                        y3="2.13993"
                        z3="-0.09461"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.10096"
                        y3="-1.81203"
                        z3="0.06223"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.62653"
                        y3="2.9369"
                        z3="0.32183"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.78781"
                        y3="-1.67536"
                        z3="-0.7523"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.26618"
                        y3="3.41218"
                        z3="-0.50597"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.76017"
                        y3="-2.94397"
                        z3="-0.43835"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.02974"
                        y3="4.21593"
                        z3="-0.0674"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.09825"
                        y3="-2.88892"
                        z3="-0.85009"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.3408"
                        y3="4.46066"
                        z3="-0.48524"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.03966"
                        y3="-4.18381"
                        z3="-0.53654"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.49514"
                        y3="-1.56232"
                        z3="2.14128"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.25793"
                        y3="0.05403"
                        z3="2.29505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.59813"
                        y3="1.84927"
                        z3="0.52959"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.4163"
                        y3="1.36612"
                        z3="-0.72844"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.68397"
                        y3="-2.01025"
                        z3="0.02292"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.86538"
                        y3="-1.53243"
                        z3="1.28083"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.02333"
                        y3="-0.22415"
                        z3="-1.73453"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.78455"
                        y3="1.39343"
                        z3="-1.59207"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.72533"
                        y3="1.20444"
                        z3="2.08459"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.4571"
                        y3="-0.5348"
                        z3="2.36431"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.28987"
                        y3="-0.65744"
                        z3="0.06275"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.39203"
                        y3="1.09392"
                        z3="-0.05017"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.78546"
                        y3="0.28788"
                        z3="-1.87218"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.6340"
                        y3="-1.41813"
                        z3="-1.4170"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.8569"
                        y3="1.2583"
                        z3="2.2402"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.06268"
                        y3="-0.50562"
                        z3="2.19014"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.00599"
                        y3="-1.02577"
                        z3="0.67106"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.05005"
                        y3="0.74453"
                        z3="0.32364"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.04651"
                        y3="-1.88744"
                        z3="0.33871"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.59294"
                        y3="2.77718"
                        z3="0.62131"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.82895"
                        y3="-1.61863"
                        z3="-1.08088"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.29028"
                        y3="3.59642"
                        z3="-0.83759"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.26694"
                        y3="0.14373"
                        z3="-1.58449"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.30621"
                        y3="5.03183"
                        z3="-0.05015"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.5952"
                        y3="-3.77455"
                        z3="-1.2432"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.64157"
                        y3="5.45914"
                        z3="-0.79418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
               </bondArray>
               <formula concise="C22H26N4OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.3265999999997</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/C22H26N4OS/c23-17-18-6-7-22-20(16-18)26(19-4-1-2-5-21(19)28-22)9-3-8-24-10-12-25(13-11-24)14-15-27/h1-2,4-7,16,27H,3,8-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,12,21,23,26,22,11,14,7,8,9,10,13,15,20,28,24,17,16,19,18,6,3,4,5,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:54SONNNN1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4;s5s12;s2s13;s5;s5;s1s16;s1s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s2;s25;s26;s27;/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-29902.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=000210858.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="54">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">18 19 15 51 7 8 11 9 10 13 14 16 17 28 9 29 30 10 31 32 33 34 35 36 12 37 38 14 39 40 15 41 42 43 44 45 46 18 20 19 21 22 23 24 47 25 48 26 49 27 50 26 28 27 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.7487 1.749 1.4342 0.9758 1.501 1.5 1.4999 1.5007 1.5005 1.4969 1.4898 1.4228 1.4278 1.156 1.5418 1.1111 1.1118 1.5421 1.1122 1.1109 1.1127 1.1106 1.1122 1.1106 1.5374 1.1109 1.113 1.5362 1.1131 1.1076 1.5399 1.1107 1.1112 1.1152 1.1157 1.1054 1.1037 1.4145 1.4092 1.4104 1.4106 1.3912 1.393 1.4023 1.0927 1.3964 1.0879 1.3992 1.0932 1.3986 1.0921 1.4011 1.4373 1.3976 1.0906 1.089 1.0876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">18 15 7 7 8 9 9 10 14 14 16 3 3 3 9 9 29 3 3 3 10 10 31 4 4 4 7 7 33 4 4 4 8 8 35 3 3 3 12 12 37 11 11 11 14 14 39 4 4 4 15 15 41 5 5 5 12 12 43 2 2 2 13 13 45 5 5 18 5 5 19 1 1 16 1 1 17 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">19 51 8 11 11 10 13 13 16 17 17 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 43 44 43 44 44 13 45 46 45 46 46 18 20 20 19 21 21 16 22 22 17 23 23 24 47 47 25 48 48 26 49 49 27 50 50 26 28 28 27 52 52 24 53 53 25 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">101.6314 110.7589 109.5339 110.7363 111.3219 109.4081 111.0148 111.0602 118.696 118.662 121.1248 109.2668 108.3452 112.8877 109.0263 109.6293 107.6024 109.371 112.8144 108.4039 109.5729 109.1305 107.4693 109.3306 112.8064 108.4734 109.5834 109.2808 107.2934 109.1587 112.8512 108.4185 109.615 109.1548 107.5694 108.5616 113.3026 108.4957 110.4909 109.411 106.4986 110.8193 109.3176 110.5828 110.5179 110.7578 104.6745 107.6538 110.0341 114.1211 109.2719 109.8918 105.8076 113.6248 108.0219 108.0152 110.7436 110.5055 105.5646 109.4921 102.8615 110.0421 112.5151 111.9938 109.5532 120.3053 121.4695 118.1976 120.1673 121.4885 118.3253 120.7038 117.5749 121.6487 120.8868 117.5983 121.4451 119.718 121.0499 119.2256 119.9943 120.957 119.0477 119.9771 120.4612 119.5602 119.6557 120.4435 119.8996 121.4758 119.0147 119.5084 120.9692 119.2913 119.7382 118.9602 120.3779 120.6616 119.5922 120.0699 120.3378</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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1145</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9404</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="150">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 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">19 19 18 18 51 51 51 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 16 16 16 17 17 17 14 14 17 17 14 14 16 16 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 5 5 20 20 5 5 18 18 5 5 21 21 5 5 19 19 1 1 16 16 1 1 17 17 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 28 28 21 21 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">18 18 19 19 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">16 22 17 23 13 45 46 9 29 30 9 29 30 10 31 32 10 31 32 12 37 38 12 37 38 7 33 34 7 33 34 8 35 36 8 35 36 15 41 42 15 41 42 12 43 44 12 43 44 18 20 18 20 19 21 19 21 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 14 39 40 14 39 40 14 39 40 5 43 44 5 43 44 5 43 44 2 45 46 2 45 46 2 45 46 1 22 1 22 24 47 24 47 1 23 1 23 25 48 25 48 26 49 26 49 27 50 27 50 26 28 26 28 27 52 27 52 24 53 24 53 25 54 25 54 22 53 22 53 23 54 23 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">-28.0702 154.9774 28.5694 -154.4255 -68.4258 171.7409 55.0794 60.099 178.7676 -62.1665 -176.7494 -58.0808 60.9852 -60.2451 61.9731 -179.1328 176.9503 -60.8316 58.0626 159.3565 -77.5028 40.5405 -78.532 44.6088 162.6521 60.5332 -61.6639 179.6197 -176.5453 61.2575 -57.4588 -60.5098 61.6349 -179.3138 176.5957 -61.2595 57.7917 84.8985 -156.1073 -37.3587 -153.1381 -34.1439 84.6047 -81.1661 155.5466 41.8108 84.9511 -38.3362 -152.072 -161.3609 16.6938 32.8765 -149.0687 161.8691 -16.5251 -32.3636 149.2422 -60.1552 63.9556 -178.7402 -178.3987 -54.288 63.0162 64.0454 -171.8438 -54.5396 60.3052 -63.7681 178.6493 -63.8355 172.0912 54.5086 178.7412 54.6679 -62.9147 -169.0345 -46.9853 67.7473 66.1477 -171.803 -57.0704 -50.7968 71.2524 -174.015 -174.5801 -52.7939 63.8202 64.075 -174.1389 -57.5247 -51.4629 70.3232 -173.0627 176.5837 -69.692 54.2366 57.1032 170.8275 -65.2439 -58.5804 55.1439 179.0725 1.6035 178.4301 -176.5139 0.3127 -177.0836 3.8433 1.0108 -178.0623 -2.5676 -179.4565 175.8768 -1.0121 178.2093 -2.159 -0.2136 179.4182 175.5423 -4.0227 -1.3796 179.0555 -175.4683 4.1321 1.5191 -178.8805 -1.3016 179.0794 177.7885 -1.8306 0.9305 -179.4883 -178.7083 0.8729 1.0908 -179.0908 -179.3404 0.478 -0.7844 179.3023 179.613 -0.3003 0.2394 -179.5785 179.8566 0.0387 -0.4305 179.4826 179.9902 -0.0968</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">320</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 25200 NPrTT= 126918 LenC2= 19557 LenP2D= 58603.</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= 340 RedAO= T EigKep= 4.66D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 320</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="310">3.44667 3.46524 2.78127 1.87191 2.80754 2.80592 2.79687 2.80624 2.80420 2.80085 2.80311 2.68975 2.70384 2.26133 2.90370 2.09040 2.11592 2.90579 2.11752 2.08693 2.11489 2.08733 2.11488 2.08998 2.91745 2.12463 2.09552 2.93504 2.08755 2.08713 2.91702 2.09580 2.11226 2.09011 2.08905 2.08261 2.09622 2.70030 2.68330 2.69079 2.69161 2.66361 2.66058 2.68521 2.06069 2.66767 2.06324 2.66068 2.06894 2.67072 2.06996 2.67839 2.71977 2.66374 2.06966 2.06564 2.06776 1.72646 1.90192 1.92171 1.95164 1.97942 1.91609 1.97258 1.97366 2.06767 2.05856 2.14116 1.92999 1.89496 1.94601 1.90836 1.89610 1.88772 1.92806 1.94110 1.90812 1.89948 1.89727 1.88888 1.92548 1.94022 1.91006 1.89989 1.90289 1.88450 1.92911 1.94916 1.89796 1.89355 1.90554 1.88770 1.97267 1.95180 1.87008 1.90657 1.89813 1.86014 1.92594 1.88858 1.93624 1.94341 1.90995 1.85883 1.95455 1.88184 1.96649 1.89308 1.89887 1.86554 2.02327 1.87269 1.88307 1.91004 1.91515 1.85166 1.94850 1.81519 1.95270 1.94281 1.90958 1.89311 2.12643 2.11302 2.04352 2.12701 2.11406 2.04205 2.11213 2.04915 2.11804 2.10849 2.04867 2.12266 2.12037 2.10656 2.05625 2.11896 2.10008 2.06414 2.11252 2.07683 2.09356 2.10286 2.08001 2.10006 2.10095 2.08435 2.09782 2.10508 2.07846 2.09957 2.06986 2.11063 2.10268 2.07379 2.09771 2.11167 3.14302 3.14160 -0.50852 2.72620 0.51039 -2.71777 -1.11997 3.06655 1.02679 1.00287 3.09653 -1.10870 -3.06306 -0.96940 1.10855 -0.99921 1.11203 -3.08634 3.08231 -1.08962 0.99519 2.94901 -1.17390 0.85837 -1.14848 1.01179 3.04406 1.01704 -1.09239 3.11071 -3.04492 1.12883 -0.95125 -1.01667 1.09318 -3.10823 3.04589 -1.12744 0.95433 1.36309 -2.83882 -0.78441 -2.72954 -0.64827 1.40614 -1.48308 2.66016 0.67173 1.47369 -0.66625 -2.65468 -2.88288 0.23612 0.45280 -2.71139 2.88523 -0.24411 -0.44949 2.70436 -1.01605 1.11731 -3.11404 -3.10165 -0.96829 1.08354 1.12490 -3.02493 -0.97309 1.01274 -1.12988 3.09974 -1.12309 3.01747 0.96390 3.10641 0.96378 -1.08979 -2.91116 -0.78090 1.25223 1.18708 -2.96584 -0.93271 -0.83670 1.29356 -2.95649 -2.93451 -0.81438 1.21071 1.25108 -2.91197 -0.88688 -0.79919 1.32094 -2.93716 -3.11065 -1.09067 1.00141 1.09789 3.11787 -1.07324 -0.92537 1.09462 -3.09649 0.11013 -3.12829 -3.00973 0.03504 -3.11564 0.02835 0.00439 -3.13481 -0.11480 3.11707 3.01502 -0.03629 3.13071 -0.01278 0.00079 3.14049 3.00077 -0.11514 -0.04736 3.11992 -3.01034 0.10707 0.04394 -3.12184 -0.03238 3.12181 3.10688 -0.02212 0.02753 -3.12768 -3.11221 0.01577 0.01844 -3.11802 3.13410 -0.00236 -0.01460 3.12169 -3.13173 0.00456 0.02073 -3.12597 -3.13355 0.00293 -0.02048 3.12646 3.13489 -0.00136</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">0.000025 0.000006 0.008115 0.001657</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">-9.334447e-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="57">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 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">18 19 15 51 7 8 11 9 10 13 14 16 17 28 9 29 30 10 31 32 33 34 35 36 12 37 38 14 39 40 15 41 42 43 44 45 46 18 20 19 21 22 23 24 47 25 48 26 49 27 50 26 28 27 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.8239 1.8337 1.4718 0.9906 1.4857 1.4848 1.4801 1.485 1.4839 1.4821 1.4834 1.4233 1.4308 1.1966 1.5366 1.1062 1.1197 1.5377 1.1206 1.1044 1.1192 1.1046 1.1192 1.106 1.5438 1.1243 1.1089 1.5532 1.1047 1.1045 1.5436 1.109 1.1177 1.106 1.1055 1.1021 1.1093 1.4289 1.4199 1.4239 1.4243 1.4095 1.4079 1.421 1.0905 1.4117 1.0918 1.408 1.0948 1.4133 1.0954 1.4173 1.4392 1.4096 1.0952 1.0931 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">18 15 7 7 8 9 9 10 14 14 16 3 3 3 9 9 29 3 3 3 10 10 31 4 4 4 7 7 33 4 4 4 8 8 35 3 3 3 12 12 37 11 11 11 14 14 39 4 4 4 15 15 41 5 5 5 12 12 43 2 2 2 13 13 45 5 5 18 5 5 19 1 1 16 1 1 17 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">19 51 8 11 11 10 13 13 16 17 17 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 43 44 43 44 44 13 45 46 45 46 46 18 20 20 19 21 21 16 22 22 17 23 23 24 47 47 25 48 48 26 49 49 27 50 50 26 28 28 27 52 52 24 53 53 25 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">98.9219 108.9741 110.1081 111.8121 113.4151 109.7855 113.0222 113.1055 118.4645 117.9496 122.6824 110.5779 108.5713 111.4987 109.3432 108.6393 108.1585 110.4711 111.2188 109.3274 108.8308 108.7036 108.225 110.3189 111.1679 109.4385 108.8559 109.0313 107.971 110.5255 111.6832 108.7471 108.4912 109.178 108.1576 113.0322 111.8297 107.1425 109.2413 108.7514 106.5774 110.3478 108.2094 110.9402 111.3457 109.4328 106.5028 111.9718 107.8311 112.6751 108.475 108.7936 106.8854 115.9223 107.2995 107.8897 109.441 109.73 106.0912 111.6464 104.0086 111.8806 111.3027 109.416 108.4623 121.8352 121.0679 117.0849 121.8693 121.1267 117.0005 121.0189 117.4048 121.3545 120.8104 117.3784 121.619 121.4885 120.6973 117.8141 121.4083 120.3256 118.266 121.0391 118.9929 119.9516 120.4862 119.175 120.3242 120.3761 119.4253 120.1946 120.6121 119.0876 120.2957 118.5934 120.9308 120.4751 118.8189 120.1907 120.9897</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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0516</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="149">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 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">19 19 18 18 51 51 51 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 16 16 16 17 17 17 14 14 17 17 14 14 16 16 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 5 5 20 20 5 5 18 18 5 5 21 21 5 5 19 19 1 1 16 16 1 1 17 17 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 28 28 21 21 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">18 18 19 19 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">16 22 17 23 13 45 46 9 29 30 9 29 30 10 31 32 10 31 32 12 37 38 12 37 38 7 33 34 7 33 34 8 35 36 8 35 36 15 41 42 15 41 42 12 43 44 12 43 44 18 20 18 20 19 21 19 21 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 14 39 40 14 39 40 14 39 40 5 43 44 5 43 44 5 43 44 2 45 46 2 45 46 2 45 46 1 22 1 22 24 47 24 47 1 23 1 23 25 48 25 48 26 49 26 49 27 50 27 50 26 28 26 28 27 52 27 52 24 53 24 53 25 54 25 54 22 53 22 53 23 54 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">-29.1267 156.2131 29.2277 -155.7297 -64.2419 175.6354 58.7685 57.4578 177.4163 -63.5262 -175.5045 -55.5459 63.5116 -57.2458 63.7201 -176.8274 176.616 -62.4182 57.0344 168.9145 -67.3022 49.1337 -65.8562 57.927 174.3629 58.2833 -62.5777 178.2448 -174.4159 64.723 -54.4544 -58.2568 62.6276 -178.0911 174.489 -64.6266 54.6546 78.2313 -162.5115 -44.7971 -156.236 -36.9789 80.7355 -84.9686 152.4167 38.489 84.4507 -38.1641 -152.0917 -165.1821 13.5166 25.9291 -155.3721 165.3106 -13.9841 -25.7465 154.9588 -58.2189 64.0137 -178.4257 -177.7131 -55.4804 62.0801 64.4484 -173.3189 -55.7584 58.0224 -64.7432 177.5972 -64.3544 172.8801 55.2204 177.9798 55.2143 -62.4454 -166.7853 -44.7336 71.7581 68.0199 -169.9284 -53.4367 -47.9325 74.1192 -169.3891 -168.2023 -46.7236 69.3065 71.6145 -166.9068 -50.8768 -45.8554 75.6233 -168.3466 -178.1185 -62.3786 57.4786 63.0041 178.744 -61.3987 -52.9204 62.8195 -177.3232 6.3133 -179.2386 -172.4348 2.0133 -178.5124 1.6222 0.2459 -179.6195 -6.5685 178.6015 172.7539 -2.076 179.3714 -0.7374 0.0436 179.9348 171.926 -6.601 -2.7151 178.7578 -172.4851 6.13 2.5148 -178.8701 -1.8534 178.866 178.0157 -1.265 1.5773 -179.2033 -178.3161 0.9033 1.0537 -178.6498 179.5668 -0.1368 -0.836 178.8584 -179.4351 0.2592 1.1902 -179.1049 -179.5347 0.1702 -1.1726 179.1357 179.6175</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.104645"
                                 y3="0.897374"
                                 z3="-0.026704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-9.121205"
                                 y3="-0.551022"
                                 z3="-0.91497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.758159"
                                 y3="-0.160794"
                                 z3="0.716518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.522989"
                                 y3="0.001696"
                                 z3="-0.158245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.184979"
                                 y3="0.561362"
                                 z3="0.742964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.462146"
                                 y3="-5.182148"
                                 z3="-0.614299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.876592"
                                 y3="-0.692484"
                                 z3="1.564628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.253109"
                                 y3="0.997911"
                                 z3="-0.097422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.028494"
                                 y3="-1.160096"
                                 z3="0.652762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.404631"
                                 y3="0.527782"
                                 z3="-1.009113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.586659"
                                 y3="0.231187"
                                 z3="1.567265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.329543"
                                 y3="0.266064"
                                 z3="0.68295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.698466"
                                 y3="-0.391185"
                                 z3="-0.997604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.938281"
                                 y3="0.393254"
                                 z3="1.541047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.960273"
                                 y3="-0.259952"
                                 z3="-0.124751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.798732"
                                 y3="-0.59373"
                                 z3="0.183129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.55283"
                                 y3="1.873064"
                                 z3="0.315516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.150574"
                                 y3="-0.553791"
                                 z3="-0.231217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.87558"
                                 y3="2.139929"
                                 z3="-0.094613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.100965"
                                 y3="-1.812028"
                                 z3="0.062227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.626532"
                                 y3="2.936899"
                                 z3="0.32183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.787808"
                                 y3="-1.675355"
                                 z3="-0.752301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.266179"
                                 y3="3.412182"
                                 z3="-0.505972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.760166"
                                 y3="-2.943971"
                                 z3="-0.43835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.029737"
                                 y3="4.215926"
                                 z3="-0.067396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.098248"
                                 y3="-2.888919"
                                 z3="-0.85009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.340802"
                                 y3="4.460664"
                                 z3="-0.485241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.039664"
                                 y3="-4.183806"
                                 z3="-0.536543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.495141"
                                 y3="-1.562315"
                                 z3="2.141283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.257927"
                                 y3="0.054031"
                                 z3="2.295045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.598127"
                                 y3="1.849265"
                                 z3="0.529588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.416301"
                                 y3="1.366122"
                                 z3="-0.728437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.68397"
                                 y3="-2.010255"
                                 z3="0.022916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.865375"
                                 y3="-1.532432"
                                 z3="1.280828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.02333"
                                 y3="-0.224149"
                                 z3="-1.734534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.784551"
                                 y3="1.393433"
                                 z3="-1.592074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.725328"
                                 y3="1.204439"
                                 z3="2.084587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.4571"
                                 y3="-0.534802"
                                 z3="2.364309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.28987"
                                 y3="-0.657436"
                                 z3="0.062754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.392033"
                                 y3="1.093916"
                                 z3="-0.050172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.785461"
                                 y3="0.287883"
                                 z3="-1.872176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.634004"
                                 y3="-1.418134"
                                 z3="-1.416999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.856902"
                                 y3="1.258296"
                                 z3="2.240204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.062683"
                                 y3="-0.505618"
                                 z3="2.190144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.005985"
                                 y3="-1.025765"
                                 z3="0.671057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.050054"
                                 y3="0.744533"
                                 z3="0.323643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.046511"
                                 y3="-1.887436"
                                 z3="0.338708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.592944"
                                 y3="2.777176"
                                 z3="0.621313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.828945"
                                 y3="-1.618628"
                                 z3="-1.080876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.290278"
                                 y3="3.596416"
                                 z3="-0.83759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.266938"
                                 y3="0.143734"
                                 z3="-1.58449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.306214"
                                 y3="5.031827"
                                 z3="-0.050145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.595203"
                                 y3="-3.774553"
                                 z3="-1.243203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.641567"
                                 y3="5.459139"
                                 z3="-0.794184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" 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 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.3265999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4OS/c23-17-18-6-7-22-20(16-18)26(19-4-1-2-5-21(19)28-22)9-3-8-24-10-12-25(13-11-24)14-15-27/h1-2,4-7,16,27H,3,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,12,21,23,26,22,11,14,7,8,9,10,13,15,20,28,24,17,16,19,18,6,3,4,5,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:54SONNNN1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4;s5s12;s2s13;s5;s5;s1s16;s1s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s2;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2440014 0.0676858 0.0557068</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                  </list>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="2.215175"
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                                 y3="-1.895619"
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                              </property>
                           </atom>
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                                 y3="-1.626393"
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                              </property>
                           </atom>
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                                 z3="-0.362095">
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                           </atom>
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                                 x3="2.995794"
                                 y3="-3.019593"
                                 z3="-0.487497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.9236"
                                 y3="4.225962"
                                 z3="0.187642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.331706"
                                 y3="-2.885955"
                                 z3="-0.941732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.220237"
                                 y3="4.566285"
                                 z3="-0.248074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.33037"
                                 y3="-4.293672"
                                 z3="-0.560737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.668305"
                                 y3="-1.173486"
                                 z3="2.379185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.24431"
                                 y3="0.519126"
                                 z3="2.149664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.432022"
                                 y3="1.752706"
                                 z3="0.043097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.360069"
                                 y3="0.845565"
                                 z3="-1.087075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.951077"
                                 y3="-1.944851"
                                 z3="0.41797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.031842"
                                 y3="-1.062466"
                                 z3="1.553189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.151019"
                                 y3="-0.722178"
                                 z3="-1.667257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.721003"
                                 y3="0.970529"
                                 z3="-1.905907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.689611"
                                 y3="1.199167"
                                 z3="1.889188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.462192"
                                 y3="-0.537805"
                                 z3="2.258471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.343413"
                                 y3="-0.789608"
                                 z3="-0.049769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.332654"
                                 y3="0.974847"
                                 z3="-0.190822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.865993"
                                 y3="0.215393"
                                 z3="-1.864289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.868256"
                                 y3="-1.434269"
                                 z3="-1.172912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.829074"
                                 y3="1.050723"
                                 z3="2.157811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.070275"
                                 y3="-0.692919"
                                 z3="2.000625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.094887"
                                 y3="-0.544003"
                                 z3="0.874784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.069305"
                                 y3="1.096163"
                                 z3="0.147814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.260154"
                                 y3="-2.038222"
                                 z3="0.336343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.569327"
                                 y3="2.660918"
                                 z3="0.788673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.987186"
                                 y3="-1.499759"
                                 z3="-1.182845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.20835"
                                 y3="3.783349"
                                 z3="-0.689476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.409135"
                                 y3="0.110982"
                                 z3="-1.59673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.154686"
                                 y3="4.999045"
                                 z3="0.290664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.866051"
                                 y3="-3.746234"
                                 z3="-1.353109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.479558"
                                 y3="5.601292"
                                 z3="-0.490589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" 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 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.3265999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4OS/c23-17-18-6-7-22-20(16-18)26(19-4-1-2-5-21(19)28-22)9-3-8-24-10-12-25(13-11-24)14-15-27/h1-2,4-7,16,27H,3,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,12,21,23,26,22,11,14,7,8,9,10,13,15,20,28,24,17,16,19,18,6,3,4,5,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:54SONNNN1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4;s5s12;s2s13;s5;s5;s1s16;s1s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s2;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2375904 0.0653053 0.0536260</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= 315 316 316 316 316 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 25200 NPrTT= 126918 LenC2= 19356 LenP2D= 57932.</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= 340 RedAO= T EigKep= 5.06D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 316 316 316 316 316 MxSgAt= 54 MxSgA2= 54.</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">-1544.08083215201</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.14365805991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062825907903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.41902426348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275366203571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.42361479888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004590535403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53093235224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107317553359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53607219860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005139846355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53744080200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001368603404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53758137715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140575150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53759484677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013469623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53737273159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000222115185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53738534591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012614324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53738103735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004308566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53738605148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005014132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53738620549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53738621265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53738621312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53738621302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53738621312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</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">-1544.53738621</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">1.538550370055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.796659139948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.121137746781e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369538 IEndB=      369538 NGot=   402653184 MDV=   402416227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416227 LenY=   402300186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.48453360e-01 2.37649447e+00 1.97024908e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.046498548 0.002113925 0.008233233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024344867 -0.015216190 -0.005354757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005434196 0.009332155 0.015880627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008158936 -0.009448948 -0.016162270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002336999 -0.001251320 0.004790324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045333021 -0.078159610 -0.006110142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122749 -0.008408740 -0.007025956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005315864 -0.008523011 -0.008966027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004489101 0.008061667 0.008072975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002003970 0.007794442 0.007804072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001600631 -0.011892977 -0.011293417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169847 -0.002074092 -0.002325139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001793961 0.008477044 0.014502150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008787022 0.001854716 0.001122221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784887 -0.004170364 -0.000710390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008849783 0.004661541 0.005797755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005945609 -0.007526789 0.005449763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010920485 -0.008390953 -0.002998369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014816178 0.011272952 -0.002531640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005777534 0.006534740 0.004055366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003889040 -0.003569121 0.002001551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005845426 -0.009676623 -0.005756263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005016045 0.006132869 -0.004176100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007238491 -0.016071178 -0.001134335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006440057 0.010566131 0.000157263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008898620 -0.004493365 -0.003603910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001614053 0.010016798 -0.002344560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043386649 0.074377956 0.005744017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074686 0.002112045 -0.002083607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001251905 0.003609251 0.000240885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002189451 0.000449455 0.003793813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002827587 -0.001289003 0.001060871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001870352 0.000245500 -0.003313542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002456812 0.001385087 -0.001305567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001233463 -0.003251686 0.000046751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000086295 -0.001752730 0.002060453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002358433 0.004458196 0.001212199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001085000 0.000740003 -0.003337432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004557928 0.005365173 0.005187334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000948804 -0.000361679 0.002631666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001212511 0.002136698 0.003327451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001263838 -0.002597131 0.001354237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001156409 -0.003023197 -0.004675583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000463926 0.003029280 -0.004802134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005259047 0.003259452 0.000969932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007326452 0.002559541 0.002973276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003777762 -0.001461442 0.000540159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001818641 -0.000583530 0.001305159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000815778 0.001607911 0.000210625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002239360 -0.001169460 -0.000293983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319804 0.008309187 -0.008194752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002313953 0.002356510 0.000093350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544398 -0.002800985 -0.000843314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437081 0.004343899 -0.001276286</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078159610</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011992068</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">-1544.55691743291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55693138230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013949389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55693085280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000529492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55693164340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000790595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55693164176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55693164881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55693164942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55693164950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55693164951</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">-1544.55693165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.537664888438e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.735216921699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.090803229614e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369538 IEndB=      369538 NGot=   402653184 MDV=   402416227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416227 LenY=   402300186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-88.114398 -18.759567 -14.057905 -14.016397 -13.997722 -13.995390 -9.980166 -9.973275 -9.961717 -9.957311 -9.955430 -9.953364 -9.949497 -9.941154 -9.934696 -9.932890 -9.930881 -9.930108 -9.924103 -9.923991 -9.923877 -9.923341 -9.923272 -9.922180 -9.921501 -9.920082 -9.916698 -9.911873 -7.716118 -5.739157 -5.734429 -5.725204 -0.924923 -0.905472 -0.865303 -0.838652 -0.829419 -0.807979 -0.798086 -0.755790 -0.727711 -0.714345 -0.708152 -0.696405 -0.687848 -0.677659 -0.654464 -0.637550 -0.606678 -0.597664 -0.583599 -0.572919 -0.563534 -0.554108 -0.548668 -0.540015 -0.518627 -0.497652 -0.483253 -0.463165 -0.457589 -0.450755 -0.449740 -0.445675 -0.435465 -0.429942 -0.423388 -0.418862 -0.414483 -0.411996 -0.406098 -0.403406 -0.397282 -0.388038 -0.382782 -0.378828 -0.374411 -0.362477 -0.359786 -0.355469 -0.352267 -0.346331 -0.342526 -0.334630 -0.332207 -0.329102 -0.323215 -0.318378 -0.312418 -0.311734 -0.306183 -0.301876 -0.300520 -0.296586 -0.295579 -0.288782 -0.275272 -0.271050 -0.249245 -0.244477 -0.219867 -0.216645 -0.176848 -0.173399 -0.171274 -0.085496 -0.062756 -0.052783 -0.036313 -0.016102 -0.009279 0.014335 0.028566 0.032239 0.053128 0.064386 0.073710 0.078031 0.079558 0.085914 0.090326 0.093112 0.098510 0.099872 0.101669 0.102538 0.111575 0.115479 0.120576 0.122815 0.126134 0.127825 0.134333 0.135168 0.139531 0.143765 0.149879 0.150255 0.152535 0.159033 0.160205 0.164457 0.165627 0.168443 0.181904 0.183820 0.184852 0.191140 0.194441 0.200896 0.203763 0.204926 0.208222 0.212698 0.219163 0.225094 0.226197 0.227985 0.235242 0.244349 0.245444 0.248962 0.254587 0.258181 0.263094 0.266829 0.271338 0.275189 0.277059 0.287820 0.294977 0.299925 0.304494 0.309005 0.318033 0.319562 0.325631 0.330954 0.337019 0.338474 0.341482 0.346073 0.351619 0.351998 0.354551 0.356976 0.360596 0.361310 0.363699 0.367937 0.368614 0.377034 0.378871 0.383386 0.389127 0.390067 0.392331 0.395915 0.402658 0.404000 0.407148 0.412884 0.417607 0.423793 0.430488 0.433828 0.439577 0.447073 0.452174 0.458570 0.463008 0.467981 0.474047 0.475584 0.484818 0.492722 0.506690 0.513205 0.515882 0.526321 0.528366 0.545936 0.557651 0.570955 0.575847 0.589939 0.593308 0.598979 0.603825 0.609884 0.620135 0.620920 0.637747 0.651161 0.653391 0.669526 0.679275 0.695057 0.702898 0.706983 0.720688 0.736556 0.746589 0.759320 0.770800 0.777319 0.822461 0.828825 0.838824 0.843690 0.850568 0.855565 0.859054 0.866663 0.872965 0.888289 0.899529 0.918754 0.922118 0.930469 0.942943 0.944693 0.948224 0.952077 0.964929 0.969510 0.988184 0.989675 1.005578 1.013710 1.018908 1.026917 1.043648 1.054423 1.056944 1.066491 1.073516 1.083392 1.097788 1.099780 1.102303 1.124508 1.126099 1.134232 1.146723 1.157306 1.165518 1.175198 1.191975 1.204773 1.211927 1.229364 1.241310 1.249083 1.275238 1.319878 1.336776 1.343206 1.347423 1.362319 1.424051 1.454640 1.479469 1.503366 1.547009 1.592851 1.611375 1.643863 5.108371 5.145199 5.259780 7.510815 22.258492 22.310070 22.470327 22.511130 22.516129 22.540148 22.542015 22.557964 22.570870 22.574573 22.590734 22.612839 22.628258 22.636653 22.647146 22.660301 22.666969 22.675574 22.684221 22.704788 22.770241 22.773044 31.482583 31.532853 31.542393 31.547412 41.477107 191.782282</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">121.095801 29.119247 22.046584 22.048180 22.049064 22.049446 15.955816 15.956119 15.954009 15.954852 15.958009 15.953999 15.947382 15.959586 15.958285 15.952910 15.954380 15.954728 15.957973 15.956958 15.957572 15.957746 15.954800 15.957339 15.954328 15.955528 15.955914 15.956320 18.391887 17.451784 17.459436 17.472568 2.540279 1.801618 1.661899 2.159680 1.805180 1.617308 1.613248 1.723578 1.524496 1.653804 1.679083 1.456098 1.588729 1.682048 1.850120 1.632712 1.559242 1.625273 1.468737 1.642544 1.539686 1.441623 1.538423 1.413592 1.424594 1.272223 1.249110 1.445239 1.186226 1.427277 1.403187 1.167936 1.298866 1.231758 1.400525 1.146277 1.148069 1.388157 1.356968 1.268191 1.204079 1.419271 1.363621 1.208519 1.472216 1.188580 1.174569 1.229837 1.352043 1.266896 1.255355 1.426077 1.273077 1.465613 1.405106 1.372265 1.272576 1.237267 1.504523 1.919070 1.563659 1.520379 1.464706 1.424171 1.411380 1.899520 1.197106 1.288010 2.243173 1.507488 1.696104 1.705483 1.658554 1.577635 1.476816 1.443940 1.627587 1.875512 1.957509 2.314818 1.860182 1.532249 1.433045 1.433741 1.268177 1.416151 1.297912 1.670340 1.376723 1.643083 1.378830 1.349775 1.279092 1.316721 1.296576 1.369678 1.356970 1.234428 1.363263 1.248452 1.341226 1.459230 1.440132 1.515041 1.361957 1.404684 1.550425 1.329868 1.492828 1.503469 1.358228 1.733399 1.524247 1.353003 1.418884 1.426364 1.387787 1.371810 1.484081 1.487346 1.263125 1.262161 1.310734 1.539967 1.463471 1.456104 1.297000 1.594996 1.756035 1.506444 1.339162 1.444585 1.590851 1.468720 1.600414 1.705004 1.415711 1.501012 1.467122 1.562453 1.672898 1.599696 1.747191 1.903732 1.583183 1.639376 1.628222 1.708985 1.666351 1.849883 1.867731 1.914560 1.847749 1.843855 1.584856 1.797571 1.584586 2.005030 2.074116 2.000756 1.656753 1.714900 1.940861 1.932726 1.976196 1.844746 2.019402 1.870398 1.878294 1.801490 2.305634 2.225663 1.980354 1.856316 2.041051 1.761062 1.885124 2.124468 2.048355 2.170594 2.538788 2.008095 2.199530 2.004101 2.014065 1.881678 2.288388 2.010472 2.005841 2.103667 2.136682 1.991763 2.124431 2.381583 2.887353 2.115925 2.864110 2.411610 2.673258 2.379460 2.156782 2.308891 2.280767 2.276343 2.504296 2.061105 2.069693 2.214324 2.137588 2.350454 2.378660 2.384859 2.575463 2.307156 2.625706 2.594185 3.025969 2.674933 3.179996 2.892448 3.335898 2.674691 2.700409 2.745342 2.774120 2.838744 2.555560 3.022786 2.960371 2.806309 2.898931 2.960840 2.921813 2.918822 2.966670 2.976299 3.045004 3.033566 2.603713 2.902694 2.757899 2.726371 3.015819 2.621618 3.138306 2.852323 2.587730 2.704650 2.663323 2.840489 2.727159 2.708158 2.773524 2.690162 2.704607 2.889532 2.829912 2.861682 2.849940 3.080596 2.706158 2.846750 2.855147 2.950354 2.932841 3.402521 3.220055 2.952611 3.041230 3.144723 2.998326 3.293569 3.890144 4.099192 3.744817 4.448578 13.847157 13.874709 13.874207 29.828146 57.409903 57.410383 57.403458 57.409844 57.412813 57.408840 57.405848 57.406512 57.411512 57.407875 57.392664 57.388751 57.404718 57.384390 57.392401 57.391529 57.388659 57.389043 57.399032 57.399233 57.383161 57.384368 80.059426 80.072849 80.071325 80.070286 105.852063 495.369518</array>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
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                  <scalar dataType="xsd:date">2017-11-20T14:34:43.000+01:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O N N N N C C C C C C C C C C C C C C C C C C C C C C 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>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="340">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="340">0.74106 1.22732 0.97837 1.00652 1.08242 0.88230 1.79583 1.78908 1.81050 0.21123 0.21191 0.20908 0.66829 0.58556 0.85317 0.52136 0.28081 0.91052 1.13238 0.85948 0.94853 0.90673 1.11391 1.24077 1.07566 0.39964 0.46456 0.29535 1.15942 0.83084 0.83222 0.75900 0.90498 1.14354 0.95720 0.06911 0.30160 0.11279 1.15940 0.83090 0.83038 0.74985 0.90095 1.14716 0.96161 0.06621 0.31586 0.12410 1.15909 0.83114 0.80656 0.75949 1.02899 0.94080 1.12373 0.22989 0.03333 0.32770 1.16045 0.82963 0.95256 0.76653 0.86507 1.00987 0.82759 0.20831 0.17269 0.23148 1.17433 0.81415 0.73192 0.62791 0.83311 0.93364 0.86555 0.05847 0.19680 0.13511 1.17432 0.81416 0.73073 0.63609 0.91148 0.86500 0.86005 0.10568 0.15192 0.10905 1.17432 0.81415 0.73106 0.63661 0.90865 0.86648 0.85974 0.11466 0.15125 0.11377 1.17433 0.81416 0.73191 0.63352 0.83142 0.93443 0.86522 0.06788 0.19644 0.13856 1.17434 0.81418 0.73053 0.62790 0.82030 0.92641 0.87941 0.01779 0.22303 0.12277 1.17426 0.81415 0.72267 0.63782 0.84694 0.93662 0.88706 0.03937 0.22712 0.13141 1.17436 0.81419 0.73673 0.61200 0.81440 0.93345 0.88179 0.03174 0.19769 0.13697 1.17430 0.81419 0.72820 0.69433 0.79482 0.96620 0.87529 0.04911 0.28167 0.13646 1.17443 0.81420 0.74589 0.60204 0.74678 0.94448 0.88422 0.05389 0.22178 0.14704 1.17435 0.81398 0.76199 0.29447 0.89666 0.86913 0.81627 -0.21474 -0.11403 0.15406 1.17436 0.81400 0.76178 0.30744 0.92332 0.83183 0.82265 -0.26323 -0.03779 0.16426 1.17437 0.81389 0.73822 0.68739 0.88385 0.86461 0.83974 0.03979 0.09213 0.24221 1.17436 0.81390 0.73670 0.67718 0.85266 0.89350 0.84709 -0.00844 0.09259 0.25954 1.17430 0.81390 0.74612 0.58481 0.92942 0.89110 0.81396 0.20319 0.09098 0.24687 1.17432 0.81407 0.74977 0.52425 0.91556 0.90901 0.80917 0.17706 -0.01422 0.26460 1.17436 0.81407 0.75253 0.53451 0.92955 0.89901 0.79458 0.19321 -0.03518 0.19968 1.17437 0.81407 0.75310 0.53841 0.93421 0.89821 0.78506 0.18095 -0.02524 0.21910 1.17429 0.81402 0.75301 0.40147 0.91226 0.87456 0.84529 -0.21006 -0.12824 0.14123 1.17440 0.81411 0.75336 0.54294 0.91656 0.91963 0.77184 0.06073 0.08718 0.22287 1.17437 0.81404 0.75202 0.56849 0.89092 0.92850 0.79449 0.09429 0.17058 0.22413 1.17439 0.81418 0.75348 0.52682 0.89761 0.93021 0.78476 -0.00072 0.13874 0.22989 1.17459 0.81359 0.78608 0.34403 0.82136 0.91936 0.78869 0.24040 0.16378 0.22255 0.51546 0.27656 0.50958 0.30327 0.50925 0.30710 0.51762 0.27344 0.50920 0.29525 0.51675 0.28181 0.50953 0.29817 0.51588 0.27831 0.51027 0.31564 0.51583 0.27193 0.51300 0.24958 0.51619 0.24082 0.51581 0.29401 0.51002 0.28476 0.51397 0.23880 0.51460 0.23490 0.51880 0.26397 0.51343 0.28403 0.51603 0.21611 0.51858 0.23364 0.51301 0.23515 0.51385 0.23981 0.49144 0.17618 0.51566 0.25392 0.51267 0.22365 0.51493 0.24884</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O N N N N C C C C C C C C C C C C C C C C C C C C C C 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="54">0.234680 -0.437006 -0.070691 -0.086423 -0.240711 -0.024180 -0.370995 -0.358466 -0.370692 -0.387876 -0.336656 -0.417422 -0.333305 -0.514592 -0.334762 0.547871 0.501396 -0.376202 -0.339077 -0.494648 -0.323589 -0.256334 -0.272252 0.422170 -0.263622 -0.411831 -0.249358 -0.274433 0.207982 0.187154 0.183651 0.208942 0.195551 0.201442 0.192300 0.205817 0.174092 0.212242 0.237421 0.242984 0.190177 0.205214 0.247235 0.250499 0.217231 0.202541 0.267866 0.247785 0.251847 0.246334 0.332382 0.230413 0.263682 0.236226</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.37523887e-01 2.33114387e+00 3.95085688e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6037 5.9252 0.1004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9567</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-188.6790 -194.4106 -169.7009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5830 2.0861 -5.8460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.4155 -10.1471 14.5626 -7.5830 2.0861 -5.8460</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">326.7193 218.5353 -13.7991 -0.6377 70.7257 -123.5784 -68.4697 -18.2922 1.7422 21.4376</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22593.8447 -6097.8089 -851.5377 -1520.6636 531.0099 -9.9766 -332.6628 135.1438 -202.4982 -3973.9127 -3068.4123 -1071.6943 -213.5916 -59.2602 -173.0470</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1544.5569316</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.535E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.99E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.2828281,-7.5441128,10.8269409,-5.6377747,1.5509783,-4.3463693</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H26N4O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2375239 2.3311439 0.0395086</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.24205006"
                        y3="0.9984137"
                        z3="-0.00442298">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025515 -0.000005665 -0.000001792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003278 0.000012017 -0.000013782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004174 0.000016802 -0.000004424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001658 0.000015732 0.000010646</array>
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               <formula convention="iupac:inchi"
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      </module>
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210858</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26N4OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.24205"
                        y3="0.99841"
                        z3="-0.00442"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-9.31599"
                        y3="-0.40216"
                        z3="-0.75457"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.81893"
                        y3="-0.21264"
                        z3="0.69601"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.57131"
                        y3="0.02301"
                        z3="-0.21502"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.21957"
                        y3="0.4884"
                        z3="0.69163"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.77805"
                        y3="-5.35351"
                        z3="-0.62126"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.96339"
                        y3="-0.42599"
                        z3="1.61903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.19947"
                        y3="0.74033"
                        z3="-0.3772"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.18971"
                        y3="-0.93998"
                        z3="0.8490"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.43032"
                        y3="0.22566"
                        z3="-1.14182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.59148"
                        y3="0.1805"
                        z3="1.42361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.32714"
                        y3="0.14535"
                        z3="0.53838"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.8264"
                        y3="-0.34865"
                        z3="-0.91022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.95014"
                        y3="0.23831"
                        z3="1.41712"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-8.07581"
                        y3="0.01008"
                        z3="-0.07768"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.91819"
                        y3="-0.62399"
                        z3="0.14353"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.55818"
                        y3="1.8432"
                        z3="0.37999"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.27623"
                        y3="-0.52231"
                        z3="-0.2892"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.87044"
                        y3="2.21517"
                        z3="-0.02879"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.29676"
                        y3="-1.89562"
                        z3="0.02936"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.59257"
                        y3="2.88538"
                        z3="0.48101"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.95345"
                        y3="-1.62639"
                        z3="-0.84518"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.19055"
                        y3="3.54509"
                        z3="-0.3621"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.99579"
                        y3="-3.01959"
                        z3="-0.4875"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.9236"
                        y3="4.22596"
                        z3="0.18764"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.33171"
                        y3="-2.88596"
                        z3="-0.94173"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.22024"
                        y3="4.56629"
                        z3="-0.24807"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.33037"
                        y3="-4.29367"
                        z3="-0.56074"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.66831"
                        y3="-1.17349"
                        z3="2.37919"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.24431"
                        y3="0.51913"
                        z3="2.14966"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.43202"
                        y3="1.75271"
                        z3="0.0431"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.36007"
                        y3="0.84557"
                        z3="-1.08708"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.95108"
                        y3="-1.94485"
                        z3="0.41797"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.03184"
                        y3="-1.06247"
                        z3="1.55319"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.15102"
                        y3="-0.72218"
                        z3="-1.66726"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.7210"
                        y3="0.97053"
                        z3="-1.90591"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.68961"
                        y3="1.19917"
                        z3="1.88919"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.46219"
                        y3="-0.53781"
                        z3="2.25847"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.34341"
                        y3="-0.78961"
                        z3="-0.04977"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.33265"
                        y3="0.97485"
                        z3="-0.19082"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.86599"
                        y3="0.21539"
                        z3="-1.86429"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.86826"
                        y3="-1.43427"
                        z3="-1.17291"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.82907"
                        y3="1.05072"
                        z3="2.15781"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.07028"
                        y3="-0.69292"
                        z3="2.00062"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.09489"
                        y3="-0.5440"
                        z3="0.87478"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.0693"
                        y3="1.09616"
                        z3="0.14781"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.26015"
                        y3="-2.03822"
                        z3="0.33634"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.56933"
                        y3="2.66092"
                        z3="0.78867"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.98719"
                        y3="-1.49976"
                        z3="-1.18285"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.20835"
                        y3="3.78335"
                        z3="-0.68948"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.40914"
                        y3="0.11098"
                        z3="-1.59673"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.15469"
                        y3="4.99905"
                        z3="0.29066"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.86605"
                        y3="-3.74623"
                        z3="-1.35311"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.47956"
                        y3="5.60129"
                        z3="-0.49059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
               </bondArray>
               <formula concise="C22H26N4OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.3265999999997</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/C22H26N4OS/c23-17-18-6-7-22-20(16-18)26(19-4-1-2-5-21(19)28-22)9-3-8-24-10-12-25(13-11-24)14-15-27/h1-2,4-7,16,27H,3,8-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,12,21,23,26,22,11,14,7,8,9,10,13,15,20,28,24,17,16,19,18,6,3,4,5,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:54SONNNN1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4;s5s12;s2s13;s5;s5;s1s16;s1s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s2;s25;s26;s27;/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-30885.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=000210858-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">000210858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="54">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000434 0.000077 0.075179 0.023454</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.104875e-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">2562.1919255476</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">788</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C22H26N4OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.384296"
                                 y3="-0.645887"
                                 z3="-0.074565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="9.225918"
                                 y3="0.03114"
                                 z3="-0.812263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.732229"
                                 y3="0.069439"
                                 z3="0.665038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.465294"
                                 y3="-0.236472"
                                 z3="-0.282511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.336741"
                                 y3="-0.358126"
                                 z3="0.639305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.58446"
                                 y3="5.540809"
                                 z3="-0.187214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.889134"
                                 y3="0.143603"
                                 z3="1.594196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.057766"
                                 y3="-0.809812"
                                 z3="-0.486337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.139211"
                                 y3="0.653582"
                                 z3="0.860553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.312416"
                                 y3="-0.299859"
                                 z3="-1.214565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.487426"
                                 y3="-0.316676"
                                 z3="1.366445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.224321"
                                 y3="-0.140295"
                                 z3="0.496454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.736635"
                                 y3="0.124098"
                                 z3="-0.953613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.053624"
                                 y3="-0.23763"
                                 z3="1.373758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.967225"
                                 y3="-0.369086"
                                 z3="-0.162882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.975893"
                                 y3="0.831851"
                                 z3="0.190579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.748823"
                                 y3="-1.662186"
                                 z3="0.218748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.338658"
                                 y3="0.839393"
                                 z3="-0.239158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.080389"
                                 y3="-1.928049"
                                 z3="-0.209898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.287098"
                                 y3="2.073479"
                                 z3="0.177839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.840554"
                                 y3="-2.75934"
                                 z3="0.225824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.956906"
                                 y3="2.020611"
                                 z3="-0.696586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.472724"
                                 y3="-3.206535"
                                 z3="-0.65012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.925943"
                                 y3="3.272396"
                                 z3="-0.238787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.244252"
                                 y3="-4.05118"
                                 z3="-0.1754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.2684"
                                 y3="3.24875"
                                 z3="-0.692769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.558588"
                                 y3="-4.284139"
                                 z3="-0.628375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.19297"
                                 y3="4.510702"
                                 z3="-0.210856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.63696"
                                 y3="0.839904"
                                 z3="2.415922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.120169"
                                 y3="-0.856101"
                                 z3="2.042459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.236557"
                                 y3="-1.864672"
                                 z3="-0.153258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.211903"
                                 y3="-0.810475"
                                 z3="-1.196344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.953915"
                                 y3="1.70219"
                                 z3="0.516194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.988718"
                                 y3="0.671736"
                                 z3="1.566301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.083164"
                                 y3="0.70204"
                                 z3="-1.65744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.56033"
                                 y3="-0.992976"
                                 z3="-2.039965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.531779"
                                 y3="-1.374374"
                                 z3="1.745107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.399436"
                                 y3="0.335474"
                                 z3="2.258981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.289336"
                                 y3="0.83819"
                                 z3="-0.012142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.183012"
                                 y3="-0.90527"
                                 z3="-0.29912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.743041"
                                 y3="-0.359818"
                                 z3="-1.95148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.836247"
                                 y3="1.224026"
                                 z3="-1.125561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.974461"
                                 y3="-1.114234"
                                 z3="2.043536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.121697"
                                 y3="0.646843"
                                 z3="2.033427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.018862"
                                 y3="0.101915"
                                 z3="0.832127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.902783"
                                 y3="-1.468267"
                                 z3="-0.028302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.243442"
                                 y3="2.13433"
                                 z3="0.488018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.80583"
                                 y3="-2.616372"
                                 z3="0.543576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.996922"
                                 y3="1.978052"
                                 z3="-1.036028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.502814"
                                 y3="-3.361877"
                                 z3="-0.988701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.28886"
                                 y3="-0.414318"
                                 z3="-1.694778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.517871"
                                 y3="-4.870198"
                                 z3="-0.142544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.756723"
                                 y3="4.167668"
                                 z3="-1.027383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.874049"
                                 y3="-5.27998"
                                 z3="-0.954081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" 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 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.3265999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4OS/c23-17-18-6-7-22-20(16-18)26(19-4-1-2-5-21(19)28-22)9-3-8-24-10-12-25(13-11-24)14-15-27/h1-2,4-7,16,27H,3,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,12,21,23,26,22,11,14,7,8,9,10,13,15,20,28,24,17,16,19,18,6,3,4,5,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:54SONNNN1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4;s5s12;s2s13;s5;s5;s1s16;s1s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s2;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2375904 0.0653053 0.0536260</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= 25200 NPrTT= 126918 LenC2= 19356 LenP2D= 57932.</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= 340 RedAO= T EigKep= 5.06D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 314 315 316 316 316 MxSgAt= 54 MxSgA2= 54.</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">-1544.11662544281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.15556241886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038936976049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.42794772692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272385308064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.37461352021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053334206713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.53660724163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161993721419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55290326158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016296019950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55658524576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003681984184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55683696708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251721318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55686212551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025158428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55682316032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038965189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55683220035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009040027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55682408627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008114080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55683456973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010483465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55683515584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000586111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55683516728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55683516788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55683516790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1544.55683516787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1544.55683517</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">1.537665218220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.735217188445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.090803209510e+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=      370102 IEndB=      370102 NGot=   402653184 MDV=   402415663</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402415663 LenY=   402299622</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652300 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= 640000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 9.47D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.98D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.96D+00 1.84D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.38D-03 3.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 2.17D-07 5.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 4.41D-11 6.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 7.93D-15 6.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 758 with 165 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 299.71 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">335.992 17.959 387.524 20.107 4.007 175.624</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">571.486 54.404 758.677 61.414 8.546 302.093</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">PT11084.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T15:21:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-88.11441 -18.75956 -14.05790 -14.01640 -13.99772 -13.99539 -9.98016 -9.97328 -9.96172 -9.95730 -9.95543 -9.95337 -9.94950 -9.94115 -9.93470 -9.93288 -9.93088 -9.93010 -9.92410 -9.92399 -9.92387 -9.92334 -9.92328 -9.92218 -9.92151 -9.92008 -9.91670 -9.91187 -7.71613 -5.73917 -5.73444 -5.72521 -0.92492 -0.90547 -0.86530 -0.83865 -0.82942 -0.80797 -0.79809 -0.75579 -0.72771 -0.71435 -0.70815 -0.69641 -0.68785 -0.67766 -0.65446 -0.63755 -0.60668 -0.59767 -0.58360 -0.57292 -0.56353 -0.55411 -0.54867 -0.54001 -0.51863 -0.49765 -0.48325 -0.46317 -0.45758 -0.45075 -0.44974 -0.44567 -0.43546 -0.42994 -0.42339 -0.41887 -0.41448 -0.41200 -0.40610 -0.40341 -0.39728 -0.38803 -0.38278 -0.37883 -0.37441 -0.36248 -0.35979 -0.35547 -0.35227 -0.34633 -0.34253 -0.33463 -0.33221 -0.32910 -0.32322 -0.31838 -0.31242 -0.31174 -0.30618 -0.30188 -0.30052 -0.29658 -0.29558 -0.28878 -0.27528 -0.27105 -0.24925 -0.24448 -0.21987 -0.21665 -0.17685 -0.17340 -0.17128</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.08550 -0.06276 -0.05279 -0.03631 -0.01610 -0.00928 0.01434 0.02856 0.03224 0.05313 0.06439 0.07371 0.07803 0.07956 0.08591 0.09033 0.09312 0.09851 0.09987 0.10167 0.10254 0.11158 0.11548 0.12058 0.12282 0.12614 0.12783 0.13433 0.13517 0.13953 0.14377 0.14988 0.15025 0.15254 0.15904 0.16021 0.16446 0.16563 0.16844 0.18190 0.18382 0.18485 0.19114 0.19445 0.20090 0.20376 0.20492 0.20821 0.21270 0.21916 0.22510 0.22620 0.22797 0.23525 0.24435 0.24546 0.24896 0.25458 0.25818 0.26311 0.26683 0.27134 0.27519 0.27707 0.28782 0.29500 0.29994 0.30450 0.30900 0.31803 0.31957 0.32561 0.33093 0.33702 0.33845 0.34148 0.34609 0.35162 0.35200 0.35457 0.35696 0.36057 0.36132 0.36370 0.36794 0.36862 0.37703 0.37888 0.38342 0.38913 0.39010 0.39234 0.39593 0.40269 0.40401 0.40715 0.41289 0.41762 0.42379 0.43048 0.43383 0.43958 0.44708 0.45220 0.45857 0.46300 0.46798 0.47404 0.47559 0.48483 0.49274 0.50670 0.51320 0.51588 0.52633 0.52837 0.54594 0.55767 0.57098 0.57585 0.58993 0.59331 0.59897 0.60382 0.60988 0.62013 0.62093 0.63774 0.65119 0.65335 0.66955 0.67926 0.69507 0.70292 0.70698 0.72068 0.73655 0.74658 0.75931 0.77080 0.77730 0.82249 0.82886 0.83885 0.84371 0.85057 0.85556 0.85906 0.86666 0.87295 0.88831 0.89955 0.91876 0.92211 0.93046 0.94295 0.94470 0.94823 0.95209 0.96492 0.96952 0.98819 0.98968 1.00556 1.01371 1.01890 1.02692 1.04363 1.05442 1.05693 1.06648 1.07354 1.08338 1.09779 1.09978 1.10231 1.12450 1.12611 1.13424 1.14673 1.15731 1.16551 1.17519 1.19199 1.20479 1.21194 1.22940 1.24131 1.24908 1.27525 1.31987 1.33678 1.34320 1.34744 1.36233 1.42405 1.45465 1.47948 1.50334 1.54701 1.59286 1.61140 1.64386 5.10836 5.14519 5.25978 7.51080 22.25849 22.31007 22.47033 22.51114 22.51613 22.54015 22.54202 22.55796 22.57087 22.57457 22.59074 22.61284 22.62826 22.63666 22.64714 22.66030 22.66697 22.67558 22.68422 22.70479 22.77024 22.77305 31.48259 31.53285 31.54240 31.54741 41.47711 191.78227</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O N N N N C C C C C C C C C C C C C C C C C C C C C C 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="54">0.234699 -0.437016 -0.070527 -0.086371 -0.240923 -0.024184 -0.371481 -0.358124 -0.370258 -0.388279 -0.336817 -0.417275 -0.333274 -0.514463 -0.334764 0.548111 0.501506 -0.376470 -0.339137 -0.494427 -0.323581 -0.256364 -0.272236 0.422089 -0.263623 -0.411816 -0.249374 -0.274424 0.208071 0.187197 0.183583 0.208896 0.195461 0.201368 0.192321 0.205888 0.174120 0.212260 0.237373 0.242954 0.190166 0.205216 0.247244 0.250445 0.217219 0.202547 0.267806 0.247783 0.251840 0.246325 0.332382 0.230424 0.263671 0.236243</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.234699 -0.104634 -0.070527 -0.086371 -0.240923 -0.024184 0.023787 0.034355 0.026570 0.009930 0.049564 0.063052 0.062108 -0.016774 0.085002 0.548111 0.501506 -0.376470 -0.339137 -0.226620 -0.075798 -0.004523 -0.025911 0.422089 -0.033199 -0.148146 -0.013131 -0.274424</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.62789929e-01 -2.31033480e+00 -1.52651247e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35992104e+02 1.79588937e+01 3.87524469e+02 2.01066170e+01 4.00693363e+00 1.75623581e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.7174 -2.4296 -0.0005 0.0002 0.0006 3.1162 7.1634 20.5289 25.8082</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="156">-9.4173 19.6160 25.6474 25.9042 42.1129 54.7077 67.5900 73.8043 85.2615 101.4067 111.1648 121.9272 147.8364 174.8514 191.7099 197.2600 230.7664 246.3387 253.3348 257.1106 270.8505 296.3482 306.9469 320.1539 329.9736 354.4964 358.7517 371.4015 378.2580 406.4436 414.7646 425.5283 440.2968 455.4001 467.2674 484.1417 487.0757 518.8898 542.5786 556.0429 557.4800 607.5579 618.9581 633.2343 658.3573 667.1666 705.6365 718.6786 725.1109 750.8074 758.0906 764.0422 785.6946 798.8708 808.5993 825.9628 846.0359 848.0817 865.1900 870.9981 928.3105 930.2050 950.0178 955.8735 966.4589 971.8194 1000.7107 1010.1315 1023.4771 1025.4001 1039.4418 1045.9418 1049.4836 1053.3124 1062.1014 1071.0122 1089.5144 1096.3767 1119.5476 1125.3152 1133.5002 1142.6579 1149.4419 1150.3999 1157.0565 1177.0767 1182.1554 1196.4897 1198.8385 1225.9806 1249.8366 1257.7115 1261.7189 1271.5867 1281.0255 1282.6300 1289.3775 1291.4416 1296.5647 1303.4526 1310.6500 1337.9861 1342.6840 1346.4663 1360.9094 1364.8092 1368.3685 1374.0468 1381.0116 1385.8974 1395.1812 1396.8954 1409.5327 1430.1304 1452.4249 1453.3042 1460.8279 1464.9035 1467.2845 1470.4994 1475.0189 1482.4869 1482.8926 1492.7227 1503.9479 1561.2614 1571.1888 1589.1225 1608.9272 2174.4196 2810.9375 2850.1531 2862.5334 2868.9262 2876.4352 2889.8662 2982.0581 2991.9176 2996.6270 3001.0270 3014.8328 3027.3638 3029.2405 3044.4922 3047.1436 3048.8598 3074.4374 3086.5225 3135.8344 3143.7646 3147.1723 3167.9197 3177.1507 3182.6966 3192.3134 3560.5620</array>
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               <property>
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      </module>
   </module>
</module>
