<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149881</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.2551"
                        y3="-1.2046"
                        z3="0.0382"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.4148"
                        y3="-1.4335"
                        z3="-0.8032"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.3519"
                        y3="-1.4120"
                        z3="1.4704"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2552"
                        y3="-0.8845"
                        z3="1.2634"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.7142"
                        y3="0.4534"
                        z3="-0.6893"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.9184"
                        y3="-2.0867"
                        z3="-0.5968"/>
                  <atom elementType="N" id="a7" x3="3.4698" y3="5.0369" z3="0.0316"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4280"
                        y3="-0.4308"
                        z3="0.6012"/>
                  <atom elementType="C" id="a9" x3="2.6646" y3="0.9416" z3="0.4724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.3357"
                        y3="-1.3607"
                        z3="0.0840"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8367"
                        y3="1.3448"
                        z3="-0.1894"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4816"
                        y3="-0.8673"
                        z3="-0.5625"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0333"
                        y3="-1.1831"
                        z3="0.8009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7694"
                        y3="1.8981"
                        z3="0.9824"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1233"
                        y3="-2.7455"
                        z3="0.1991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.0777"
                        y3="2.7098"
                        z3="-0.3208"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.3891"
                        y3="-1.7880"
                        z3="-1.0795"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.1903"
                        y3="3.6631"
                        z3="0.1848"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6061"
                        y3="-1.7821"
                        z3="-0.1242"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.0337"
                        y3="3.2567"
                        z3="0.8379"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.0198"
                        y3="-1.6217"
                        z3="1.6912"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.3457"
                        y3="-1.0469"
                        z3="-0.5565"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.0461"
                        y3="-3.6450"
                        z3="-0.3264"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.3019"
                        y3="-1.9203"
                        z3="1.2302"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.6279"
                        y3="-1.3453"
                        z3="-1.0175"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.1812"
                        y3="-3.1650"
                        z3="-0.9669"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.7479"
                        y3="0.4694"
                        z3="-0.2321"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.0818"
                        y3="1.0906"
                        z3="-1.4220"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.0277"
                        y3="1.1223"
                        z3="0.7518"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.6816"
                        y3="2.4097"
                        z3="-1.6353"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.6277"
                        y3="2.4415"
                        z3="0.5384"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.9548"
                        y3="3.0851"
                        z3="-0.6552"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.3917"
                        y3="-1.0075"
                        z3="2.2625"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.8579"
                        y3="1.6149"
                        z3="1.5022"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.2489"
                        y3="-3.1551"
                        z3="0.6979"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.9817"
                        y3="3.0406"
                        z3="-0.8312"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.2864"
                        y3="-1.4367"
                        z3="-1.5858"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.3328"
                        y3="3.9843"
                        z3="1.2381"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.7958"
                        y3="-1.7401"
                        z3="2.7485"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.3959"
                        y3="-0.7081"
                        z3="-1.2753"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.8804"
                        y3="-4.7141"
                        z3="-0.2354"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.0356"
                        y3="-2.2853"
                        z3="1.9421"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.8542"
                        y3="-1.2318"
                        z3="-2.0746"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.9737"
                        y3="-2.3276"
                        z3="-1.5952"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.9077"
                        y3="-3.8583"
                        z3="-1.3802"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.6394"
                        y3="0.5796"
                        z3="-2.2005"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.7686"
                        y3="0.6443"
                        z3="1.6909"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.3123"
                        y3="5.3325"
                        z3="-0.4433"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.8285"
                        y3="5.7278"
                        z3="0.3978"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.9342"
                        y3="2.9102"
                        z3="-2.5655"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.0622"
                        y3="2.9678"
                        z3="1.3018"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.6427"
                        y3="4.1119"
                        z3="-0.8214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C 25 H 20 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.35809999999964</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/C25H20N4O2S/c26-17-10-15-22-24(16-17)28-23-9-5-4-8-21(23)25(22)27-18-11-13-19(14-12-18)29-32(30,31)20-6-2-1-3-7-20/h1-16,27,29H,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,23,26,28,29,15,17,20,21,22,24,25,14,16,18,13,19,27,10,9,12,11,8,7,4,5,6,2,3,1/E:(2,3)(6,7)(11,12)(13,14)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.1,31.1/rA:52SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s4;s8;s8;s5s9;s5s10;s4;s9;s10;s11;s12;s7s16;s6;s14s18;s13;s13;s15;s19s21;s19s22;s17s23;s1;s27;s27;s28;s29;s30s31;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s6;s26;s28;s29;s7;s7;s30;s31;s32;/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-31097.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=000149881.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149881</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 6 27 8 13 33 11 12 19 44 18 48 49 9 10 11 14 12 15 16 17 21 22 20 34 23 35 18 36 26 37 20 24 25 38 24 39 25 40 26 41 42 43 45 28 29 30 46 31 47 32 50 32 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4509 1.4504 1.7228 1.7699 1.4212 1.4012 1.0159 1.347 1.347 1.4277 1.0285 1.4103 1.0113 1.0113 1.3986 1.3986 1.4051 1.4058 1.4052 1.4057 1.3923 1.3923 1.3994 1.3995 1.3916 1.0868 1.3917 1.0868 1.3971 1.0896 1.3972 1.0885 1.389 1.395 1.3949 1.0867 1.3948 1.0872 1.3948 1.0869 1.3889 1.0857 1.0855 1.087 1.0859 1.3832 1.3831 1.3949 1.0854 1.3949 1.0851 1.3946 1.0861 1.395 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 2 3 3 6 8 8 13 11 1 1 19 18 18 48 4 4 9 8 8 11 8 8 12 5 5 9 5 5 10 4 4 21 9 9 20 10 10 23 11 11 18 12 12 26 7 7 16 6 6 24 14 14 18 13 13 24 13 13 25 15 15 26 19 19 21 19 19 22 17 17 23 1 1 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 6 27 6 27 27 13 33 33 12 19 44 44 48 49 49 9 10 10 11 14 14 12 15 15 9 16 16 10 17 17 21 22 22 20 34 34 23 35 35 18 36 36 26 37 37 16 20 20 24 25 25 18 38 38 24 39 39 25 40 40 26 41 41 21 42 42 22 43 43 23 45 45 28 29 29 30 46 46 31 47 47 32 50 50 32 51 51 31 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">119.7837 109.0034 106.8396 110.0312 107.769 101.8665 132.3059 112.7076 114.986 120.0929 118.8114 115.8481 114.8799 120.0566 120.0328 119.9106 119.7207 119.7104 120.5689 117.7793 121.7697 120.451 117.7705 121.7786 120.4509 121.8907 120.065 118.0443 121.8976 120.0565 118.0459 120.3359 120.3096 119.3545 120.3737 122.0228 117.6029 120.372 122.034 117.5934 121.6584 119.0433 119.2984 121.6563 119.7745 118.5693 119.9664 120.0731 119.9605 120.0461 119.962 119.9918 119.5121 119.5351 120.9528 120.3199 120.5038 119.1751 120.3264 121.2946 118.379 119.5158 120.2392 120.2449 120.0086 121.5102 118.4581 119.9988 120.6309 119.3702 119.9592 119.9338 120.107 119.1414 119.1466 121.7119 119.1432 121.9776 118.8769 119.1376 122.1421 118.7186 120.002 120.0023 119.9955 119.9993 120.0037 119.9969 120.0059 120.0075 119.9866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">2 2 3 3 27 27 2 2 3 3 6 6 13 13 33 33 8 8 33 33 12 12 11 11 1 1 44 44 48 48 49 49 4 4 10 10 4 4 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 5 5 9 9 5 5 10 10 4 4 22 22 4 4 21 21 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 7 7 16 16 6 6 25 25 6 6 24 24 13 13 39 39 13 13 40 40 15 15 41 41 1 1 29 29 1 1 28 28 27 27 46 46 27 27 47 47 28 28 50 50 29 29 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">6 6 6 6 6 6 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 19 19 19 19 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 18 18 18 18 26 26 26 26 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">19 44 19 44 19 44 28 29 28 29 28 29 9 10 9 10 21 22 21 22 9 16 10 17 24 25 24 25 16 20 16 20 11 14 11 14 12 15 12 15 5 16 5 16 20 34 20 34 5 17 5 17 23 35 23 35 18 36 18 36 26 37 26 37 24 39 24 39 25 40 25 40 18 38 18 38 26 41 26 41 7 20 7 20 23 45 23 45 14 38 14 38 21 42 21 42 22 43 22 43 19 42 19 42 19 43 19 43 17 45 17 45 30 46 30 46 31 47 31 47 32 50 32 50 32 51 32 51 31 52 31 52 30 52 30 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">165.8638 22.7344 -60.9204 155.9502 53.1923 -89.9371 -24.2807 155.7352 -154.2201 25.7959 90.0021 -89.982 90.0522 -89.9522 -89.662 90.3336 179.9552 0.0242 -0.3356 179.7334 -0.0036 -179.9997 0.0095 179.9994 59.9996 -119.9637 -156.5289 23.5078 -0.0445 179.9523 -179.9539 0.0429 179.9923 -0.0139 -0.0032 179.9906 -179.9868 0.0027 0.0087 179.9982 0.0005 179.9966 -179.9935 0.0027 179.9991 0.2786 -0.0072 -179.7276 -0.0119 179.9979 179.9984 0.0082 -179.9944 -0.2922 -0.0052 179.697 179.9946 -0.0012 -0.0017 -179.9974 -179.9994 0.0137 -0.0091 -179.9959 -179.9271 -0.3166 0.0046 179.615 179.9374 -0.1136 0.0058 179.9548 0.0106 -179.9487 179.7431 -0.2162 0.0026 179.938 -179.7125 0.2229 -179.9981 0.0051 -0.0023 -179.9991 0.0067 -179.9775 179.9937 0.0095 179.9937 -0.0476 -0.0095 179.9492 -179.9601 1.8169 0.0032 -178.2198 179.9704 0.101 0.0071 -179.8623 -0.0091 178.2677 -179.6246 -1.3478 -0.0116 179.8594 -179.9621 -0.0911 -0.0033 179.9809 -179.9387 0.0455 -179.9729 -0.5207 0.0107 179.4629 179.9805 -0.5 -0.0031 179.5164 -0.0165 179.8568 -179.4858 0.3874 0.0012 179.9581 -179.5349 0.422 0.0148 179.9657 -179.8584 0.0925 -0.0071 -179.958 -179.964 0.0851</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">293</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 143576 LenC2= 22220 LenP2D= 66891.</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= 368 RedAO= T EigKep= 3.15D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 25 out of a maximum of 293</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00300 0.00470 0.00789 0.01439 0.01546 0.01556 0.01621 0.01699 0.01716 0.01912 0.01960 0.01967 0.01997 0.02034 0.02069 0.02075 0.02087 0.02104 0.02105 0.02121 0.02125 0.02128 0.02136 0.02146 0.02149 0.02155 0.02156 0.02157 0.02159 0.02160 0.02164 0.02171 0.02175 0.02186 0.02191 0.02192 0.02202 0.02204 0.02211 0.02218 0.02225 0.02253 0.02261 0.02292 0.02531 0.02723 0.03600 0.07410 0.08251 0.09916 0.10979 0.12346 0.14378 0.15548 0.15834 0.15943 0.15983 0.15987 0.15993 0.15998 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16006 0.16022 0.16027 0.16059 0.16137 0.16382 0.20145 0.21223 0.21960 0.21989 0.22005 0.22197 0.22392 0.22501 0.22537 0.22931 0.23238 0.23568 0.23955 0.24291 0.24522 0.24745 0.24895 0.24914 0.25000 0.25172 0.25262 0.26133 0.26504 0.31801 0.34869 0.34991 0.35129 0.35169 0.35183 0.35195 0.35208 0.35270 0.35275 0.35284 0.35304 0.35330 0.35352 0.35361 0.35374 0.35535 0.38838 0.39130 0.41270 0.41903 0.42153 0.42250 0.42275 0.42486 0.42728 0.42915 0.43835 0.43970 0.44328 0.44876 0.44983 0.45190 0.45416 0.45611 0.45751 0.45759 0.45799 0.46083 0.46264 0.46357 0.46437 0.46704 0.46818 0.46938 0.47111 0.47119 0.47468 0.48188 0.48343 0.50654 0.53420 0.54482 0.54922 0.87819</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33100249D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00102249 0.00000051</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000040 0.000004 0.005505 0.001022</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.288560e-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 6 27 8 13 33 11 12 19 44 18 48 49 9 10 11 14 12 15 16 17 21 22 20 34 23 35 18 36 26 37 20 24 25 38 24 39 25 40 26 41 42 43 45 28 29 30 46 31 47 32 50 32 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.6308 1.6348 2.1257 1.9018 1.4245 1.405 1.0227 1.3734 1.3709 1.4049 1.0427 1.3918 1.0161 1.0158 1.426 1.4326 1.463 1.4394 1.4619 1.4378 1.4293 1.4403 1.4291 1.4279 1.3872 1.0959 1.3929 1.0937 1.4037 1.0948 1.3913 1.0942 1.4482 1.4314 1.4319 1.097 1.3987 1.0971 1.4009 1.0934 1.4368 1.0953 1.0931 1.0977 1.0956 1.4059 1.4057 1.4143 1.0953 1.4147 1.0947 1.4157 1.0952 1.4152 1.0951 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 2 3 3 6 8 8 13 11 1 1 19 18 18 48 4 4 9 8 8 11 8 8 12 5 5 9 5 5 10 4 4 21 9 9 20 10 10 23 11 11 18 12 12 26 7 7 16 6 6 24 14 14 18 13 13 24 13 13 25 15 15 26 19 19 21 19 19 22 17 17 23 1 1 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 6 27 6 27 27 13 33 33 12 19 44 44 48 49 49 9 10 10 11 14 14 12 15 15 9 16 16 10 17 17 21 22 22 20 34 34 23 35 35 18 36 36 26 37 37 16 20 20 24 25 25 18 38 38 24 39 39 25 40 40 26 41 41 21 42 42 22 43 43 23 45 45 28 29 29 30 46 46 31 47 47 32 50 50 32 51 51 31 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">122.6413 107.1473 106.9996 104.1659 106.4291 108.9432 128.1259 115.7177 115.4847 117.9966 111.2326 99.7402 112.3668 120.7501 121.0487 118.2012 118.6241 121.8395 119.4261 118.6128 123.4725 117.9079 117.3553 123.8696 118.7195 122.6206 117.8753 119.4978 123.8858 117.4457 118.6444 118.567 122.3937 119.0159 121.3463 119.7328 118.8931 120.8292 119.4526 119.7164 121.2906 117.0185 121.6897 120.9682 116.8726 122.1515 122.141 118.8667 118.9865 117.6628 124.094 118.2417 120.901 120.033 119.059 120.8139 119.5134 119.6649 119.9766 119.9253 120.0829 120.4915 119.8943 119.6127 120.5765 118.3378 121.0836 121.3134 119.3111 119.3713 120.2411 120.2035 119.5478 117.9827 118.2063 123.8092 117.6645 120.2675 122.0389 117.6344 120.342 122.0044 120.1568 119.6575 120.1844 120.1861 119.616 120.1971 120.5454 119.7088 119.7431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">2 2 3 3 27 27 2 2 3 3 6 6 13 13 33 33 8 8 33 33 12 12 11 11 1 1 44 44 48 48 49 49 4 4 10 10 4 4 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 5 5 9 9 5 5 10 10 4 4 22 22 4 4 21 21 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 7 7 16 16 6 6 25 25 6 6 24 24 13 13 39 39 13 13 40 40 15 15 41 41 1 1 29 29 1 1 28 28 27 27 46 46 27 27 47 47 28 28 50 50 29 29 51</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">6 6 6 6 6 6 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 19 19 19 19 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 18 18 18 18 26 26 26 26 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">19 44 19 44 19 44 28 29 28 29 28 29 9 10 9 10 21 22 21 22 9 16 10 17 24 25 24 25 16 20 16 20 11 14 11 14 12 15 12 15 5 16 5 16 20 34 20 34 5 17 5 17 23 35 23 35 18 36 18 36 26 37 26 37 24 39 24 39 25 40 25 40 18 38 18 38 26 41 26 41 7 20 7 20 23 45 23 45 14 38 14 38 21 42 21 42 22 43 22 43 19 42 19 42 19 43 19 43 17 45 17 45 30 46 30 46 31 47 31 47 32 50 32 50 32 51 32 51 31 52 31 52 30 52 30</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.2551"
                                 y3="-1.2046"
                                 z3="0.0382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.4148"
                                 y3="-1.4335"
                                 z3="-0.8032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.3519"
                                 y3="-1.4120"
                                 z3="1.4704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.2552"
                                 y3="-0.8845"
                                 z3="1.2634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.7142"
                                 y3="0.4534"
                                 z3="-0.6893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.9184"
                                 y3="-2.0867"
                                 z3="-0.5968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="3.4698" y3="5.0369" z3="0.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.4280"
                                 y3="-0.4308"
                                 z3="0.6012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.6646" y3="0.9416" z3="0.4724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.3357"
                                 y3="-1.3607"
                                 z3="0.0840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8367"
                                 y3="1.3448"
                                 z3="-0.1894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.4816"
                                 y3="-0.8673"
                                 z3="-0.5625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0333"
                                 y3="-1.1831"
                                 z3="0.8009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.7694"
                                 y3="1.8981"
                                 z3="0.9824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1233"
                                 y3="-2.7455"
                                 z3="0.1991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.0777"
                                 y3="2.7098"
                                 z3="-0.3208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.3891"
                                 y3="-1.7880"
                                 z3="-1.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.1903"
                                 y3="3.6631"
                                 z3="0.1848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.6061"
                                 y3="-1.7821"
                                 z3="-0.1242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.0337"
                                 y3="3.2567"
                                 z3="0.8379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.0198"
                                 y3="-1.6217"
                                 z3="1.6912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.3457"
                                 y3="-1.0469"
                                 z3="-0.5565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.0461"
                                 y3="-3.6450"
                                 z3="-0.3264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.3019"
                                 y3="-1.9203"
                                 z3="1.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.6279"
                                 y3="-1.3453"
                                 z3="-1.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.1812"
                                 y3="-3.1650"
                                 z3="-0.9669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.7479"
                                 y3="0.4694"
                                 z3="-0.2321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.0818"
                                 y3="1.0906"
                                 z3="-1.4220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.0277"
                                 y3="1.1223"
                                 z3="0.7518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.6816"
                                 y3="2.4097"
                                 z3="-1.6353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.6277"
                                 y3="2.4415"
                                 z3="0.5384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.9548"
                                 y3="3.0851"
                                 z3="-0.6552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.3917"
                                 y3="-1.0075"
                                 z3="2.2625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.8579"
                                 y3="1.6149"
                                 z3="1.5022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.2489"
                                 y3="-3.1551"
                                 z3="0.6979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.9817"
                                 y3="3.0406"
                                 z3="-0.8312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.2864"
                                 y3="-1.4367"
                                 z3="-1.5858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.3328"
                                 y3="3.9843"
                                 z3="1.2381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.7958"
                                 y3="-1.7401"
                                 z3="2.7485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.3959"
                                 y3="-0.7081"
                                 z3="-1.2753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.8804"
                                 y3="-4.7141"
                                 z3="-0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.0356"
                                 y3="-2.2853"
                                 z3="1.9421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.8542"
                                 y3="-1.2318"
                                 z3="-2.0746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.9737"
                                 y3="-2.3276"
                                 z3="-1.5952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.9077"
                                 y3="-3.8583"
                                 z3="-1.3802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.6394"
                                 y3="0.5796"
                                 z3="-2.2005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.7686"
                                 y3="0.6443"
                                 z3="1.6909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.3123"
                                 y3="5.3325"
                                 z3="-0.4433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.8285"
                                 y3="5.7278"
                                 z3="0.3978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.9342"
                                 y3="2.9102"
                                 z3="-2.5655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.0622"
                                 y3="2.9678"
                                 z3="1.3018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.6427"
                                 y3="4.1119"
                                 z3="-0.8214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 20 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.35809999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H20N4O2S/c26-17-10-15-22-24(16-17)28-23-9-5-4-8-21(23)25(22)27-18-11-13-19(14-12-18)29-32(30,31)20-6-2-1-3-7-20/h1-16,27,29H,26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,23,26,28,29,15,17,20,21,22,24,25,14,16,18,13,19,27,10,9,12,11,8,7,4,5,6,2,3,1/E:(2,3)(6,7)(11,12)(13,14)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.1,31.1/rA:52SO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s4;s8;s8;s5s9;s5s10;s4;s9;s10;s11;s12;s7s16;s6;s14s18;s13;s13;s15;s19s21;s19s22;s17s23;s1;s27;s27;s28;s29;s30s31;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s6;s26;s28;s29;s7;s7;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2099220 0.0724790 0.0580819</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.01988 -13.98244 -9.96104 -9.95684 -9.95425 -9.94205 -9.93908 -9.93748 -9.93496 -9.92788 -9.92572 -9.92384 -9.92330 -9.92271 -9.91769 -9.91746 -9.91647 -9.91498 -9.91013 -9.90744 -9.90602 -9.90569 -9.90529 -9.90420 -9.90282 -9.89893 -9.89400 -7.92825 -5.94824 -5.94554 -5.94334 -1.08815 -0.96506 -0.89021 -0.87147 -0.86738 -0.85267 -0.81467 -0.79250 -0.78591 -0.76817 -0.73332 -0.72590 -0.70417 -0.70036 -0.68948 -0.68711 -0.67640 -0.66190 -0.63120 -0.61246 -0.58485 -0.58083 -0.57603 -0.57236 -0.56070 -0.55282 -0.53423 -0.52045 -0.51212 -0.50562 -0.49418 -0.48852 -0.48533 -0.47240 -0.46915 -0.45102 -0.44152 -0.43562 -0.43413 -0.42146 -0.41957 -0.41567 -0.40365 -0.40124 -0.39857 -0.39234 -0.39108 -0.38758 -0.38559 -0.38319 -0.38173 -0.36105 -0.35778 -0.35664 -0.35322 -0.34887 -0.34297 -0.33209 -0.32615 -0.31863 -0.31769 -0.31370 -0.31206 -0.30173 -0.29222 -0.28296 -0.26951 -0.26502 -0.25940 -0.25606 -0.25039 -0.24812 -0.23990 -0.23451 -0.22972 -0.20883 -0.19605 -0.17764 -0.17168</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.10768 -0.06804 -0.05615 -0.04493 -0.03904 -0.03335 -0.03097 -0.00852 0.00766 0.02162 0.04668 0.04848 0.05634 0.05789 0.06561 0.08486 0.08962 0.09289 0.09790 0.10185 0.10519 0.10651 0.11203 0.11866 0.11948 0.12728 0.13285 0.13535 0.13909 0.14437 0.14599 0.14811 0.15509 0.15591 0.15925 0.16506 0.17045 0.17631 0.18046 0.18293 0.19280 0.20567 0.20785 0.21252 0.21834 0.22323 0.22552 0.23577 0.23987 0.24360 0.24649 0.24808 0.25273 0.25561 0.25906 0.26132 0.26585 0.27341 0.27620 0.27939 0.28991 0.29552 0.29809 0.30579 0.30860 0.31144 0.31199 0.32292 0.32377 0.32863 0.33154 0.33314 0.33639 0.34073 0.34316 0.34553 0.34707 0.35076 0.35347 0.35910 0.36309 0.36718 0.37252 0.37460 0.37631 0.38024 0.38161 0.38870 0.39058 0.39341 0.39665 0.39956 0.40477 0.40637 0.40815 0.41323 0.41661 0.42046 0.42298 0.42691 0.42803 0.43230 0.43732 0.44263 0.44721 0.45119 0.45357 0.45879 0.46516 0.46936 0.47811 0.48634 0.48931 0.49757 0.50125 0.50866 0.52030 0.52582 0.54146 0.54307 0.54957 0.55191 0.56771 0.57752 0.58339 0.58705 0.59182 0.59905 0.60326 0.60918 0.61312 0.62208 0.62547 0.62960 0.63686 0.63993 0.64847 0.65618 0.65666 0.66104 0.67567 0.68472 0.69243 0.69851 0.70310 0.70614 0.71544 0.72053 0.72365 0.73728 0.74075 0.75460 0.76545 0.77084 0.78526 0.79024 0.80109 0.80602 0.82236 0.83979 0.84440 0.84697 0.86052 0.87118 0.87897 0.89126 0.89888 0.90165 0.92394 0.93233 0.94079 0.94520 0.95334 0.96172 0.96807 0.97951 0.98135 0.98660 0.99500 1.00124 1.00826 1.01473 1.02616 1.03210 1.04088 1.04848 1.05213 1.07496 1.09725 1.12214 1.13004 1.13560 1.14526 1.15510 1.16266 1.17572 1.19427 1.20048 1.23046 1.24024 1.25045 1.27712 1.28990 1.32972 1.33282 1.35848 1.39036 1.41369 1.44943 1.48524 1.49095 1.50427 1.52613 1.53354 1.55319 1.62183 1.65584 5.06053 5.09892 5.20522 7.43172 22.25672 22.28528 22.33255 22.44746 22.50756 22.53492 22.54189 22.56068 22.57943 22.58413 22.59008 22.59774 22.63413 22.63870 22.65082 22.67274 22.70004 22.70317 22.72259 22.73394 22.77740 22.78584 22.80183 22.81372 22.85471 31.48229 31.51945 31.58497 31.59544 41.53226 41.53782 191.69918</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-49.9404 37.9281 12.0123 -15.0812 12.5471 1.8639</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">481.6181 199.2276 0.0921 171.2060 131.7219 -83.7470 21.8960 1.6453 -11.4038 -1.0736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19960.2365 -4395.8167 -1038.7951 -863.7214 62.8255 116.7584 23.2132 130.2852 -29.0742 -3411.3739 -3058.7759 -1110.9628 -8.7988 -32.3610 -119.3874</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.264262"
                                 y3="-1.126004"
                                 z3="0.588695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.688904"
                                 y3="-1.872588"
                                 z3="0.319674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.837917"
                                 y3="-0.541824"
                                 z3="2.054799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.39109"
                                 y3="-0.568879"
                                 z3="1.562161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.821438"
                                 y3="0.619904"
                                 z3="-0.763358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.728361"
                                 y3="-2.517714"
                                 z3="0.116503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.931914"
                                 y3="4.906592"
                                 z3="1.497195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.498664"
                                 y3="-0.189028"
                                 z3="0.750952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.071237"
                                 y3="1.103434"
                                 z3="0.938354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.09736"
                                 y3="-1.095388"
                                 z3="-0.183157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.264408"
                                 y3="1.459219"
                                 z3="0.17016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.251784"
                                 y3="-0.614391"
                                 z3="-0.940262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.135014"
                                 y3="-1.043072"
                                 z3="1.148279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5259"
                                 y3="2.091336"
                                 z3="1.831902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.664875"
                                 y3="-2.453637"
                                 z3="-0.371411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.87703"
                                 y3="2.734687"
                                 z3="0.372107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.859445"
                                 y3="-1.493795"
                                 z3="-1.905648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.345785"
                                 y3="3.662882"
                                 z3="1.281287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.458636"
                                 y3="-1.993603"
                                 z3="0.411271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.137922"
                                 y3="3.32413"
                                 z3="2.004878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.789692"
                                 y3="-1.486991"
                                 z3="2.143417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.261593"
                                 y3="-1.061884"
                                 z3="-0.22334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.293046"
                                 y3="-3.280664"
                                 z3="-1.299667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.05781"
                                 y3="-1.955812"
                                 z3="1.784902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.542462"
                                 y3="-1.506555"
                                 z3="-0.575545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.390417"
                                 y3="-2.790979"
                                 z3="-2.087344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.165654"
                                 y3="0.336811"
                                 z3="-0.622613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.985127"
                                 y3="0.304099"
                                 z3="-1.764488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.272059"
                                 y3="1.381985"
                                 z3="-0.330825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.894897"
                                 y3="1.387824"
                                 z3="-2.66877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.192905"
                                 y3="2.453708"
                                 z3="-1.250898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.997763"
                                 y3="2.453144"
                                 z3="-2.414882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.469175"
                                 y3="-0.339087"
                                 z3="2.555658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.5916"
                                 y3="1.884424"
                                 z3="2.365956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.837099"
                                 y3="-2.842459"
                                 z3="0.228362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.77248"
                                 y3="2.955312"
                                 z3="-0.217826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.709607"
                                 y3="-1.097687"
                                 z3="-2.469285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.699015"
                                 y3="4.064395"
                                 z3="2.685217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.493921"
                                 y3="-1.474893"
                                 z3="3.199805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.426898"
                                 y3="-0.707226"
                                 z3="-0.995127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.954458"
                                 y3="-4.314549"
                                 z3="-1.426846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.76327"
                                 y3="-2.309703"
                                 z3="2.54118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.845963"
                                 y3="-1.492908"
                                 z3="-1.630324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.888678"
                                 y3="-2.616118"
                                 z3="-0.909074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.866256"
                                 y3="-3.451492"
                                 z3="-2.820651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.686734"
                                 y3="-0.523009"
                                 z3="-1.916974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.684508"
                                 y3="1.36558"
                                 z3="0.592683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.775426"
                                 y3="5.176903"
                                 z3="0.999236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.529933"
                                 y3="5.568121"
                                 z3="2.154919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.527504"
                                 y3="1.401851"
                                 z3="-3.562635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.509206"
                                 y3="3.28628"
                                 z3="-1.054396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.933451"
                                 y3="3.288619"
                                 z3="-3.120508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 20 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.35809999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15N4.C6H5O2S/c20-12-5-8-14(9-6-12)22-19-15-3-1-2-4-17(15)23-18-11-13(21)7-10-16(18)19;7-9(8)6-4-2-1-3-5-6/h1-11,20,22H,21H2;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,15,17,24,25,20,21,22,14,16,19,18,13,10,9,12,11,8,6,7,4,5;32,30,31,28,29,27,2,3,1/E:(5,6)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:52S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s8;s8;s5s9;s5s10;s4;s9;s10;s11;s12;s7s16;s6;s14s18;s13;s13;s15;s19s21;s19s22;s17s23;s1;s27;s27;s28;s29;s30s31;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s6;s26;s28;s29;s7;s7;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1941616 0.0608435 0.0542180</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= 346 346 346 350 350 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 143576 LenC2= 21499 LenP2D= 64024.</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= 368 RedAO= T EigKep= 3.60D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 343 344 344 344 344 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.35853275092</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.61008119325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251548442334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.79134046382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181259270565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.62408947317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.167250990653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.01369082114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.389601347972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.09356285012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079872028986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11394650535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020383655229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11649410334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002547597991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11698783080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000493727456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11707916070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091329897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11708549134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006330640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11681617385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000269317485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11683999079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023816938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11683167249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008318299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11684087630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009203813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11684122675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11684123122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11684123150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11684123175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.11684123172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1730.11684123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.725604612682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.039010618378e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.762907610441e+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=      429342 IEndB=      429342 NGot=   939524096 MDV=   939247187</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247187 LenY=   939111322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.94010033e+00 2.34203806e+00 -2.01540966e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">16 8 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 6 6 6 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">0.094054340 0.047308369 -0.050145448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.138068729 -0.038523375 -0.107204228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005713069 -0.030694239 0.173160116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003506194 -0.004229552 0.024819479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028154579 0.009818495 -0.016468399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031933233 -0.027023932 -0.018601688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005985159 -0.016012568 0.003245288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022042188 -0.001745308 -0.004216058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024626651 -0.019333805 0.013619737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023666458 -0.008988108 0.012955091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015236724 0.001689544 -0.007629539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006382086 0.016405668 -0.002704705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026133166 0.008881967 -0.004889655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013505687 0.027148152 0.007986927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001186790 -0.027921820 0.001031236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013001248 0.025977145 -0.007275469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030194108 -0.026779083 -0.017190021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037220178 0.032036940 -0.021082046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018537486 -0.007975668 -0.004727928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032141129 -0.020165967 0.018194110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005736095 -0.001743832 0.009850003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000221138 0.000920479 -0.017360835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024796553 -0.008591982 0.014136947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377252 -0.004684132 0.014947422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006869356 0.004234489 -0.005885846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024300275 0.016862645 -0.013880329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007637320 0.024601730 -0.000057947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005771772 0.000902182 -0.018279450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009179086 0.003350231 0.016739225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002248592 0.005130160 -0.009083028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005443509 0.006056129 0.005920362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004036426 0.011422573 -0.000846616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001891038 -0.002024600 0.007342639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826455 -0.006612529 0.000812309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006268578 0.003799779 0.002721182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003827385 -0.001582907 -0.002117021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002073334 0.005491398 -0.001099547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003699604 0.005093655 0.002173501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149885 -0.000750579 0.006184807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005904522 0.001588916 -0.001196815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001764989 -0.006294769 0.000940166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006388531 -0.001864614 0.000623166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002309268 0.001122095 -0.006130054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007223079 0.000464984 0.003276091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004998338 -0.003231374 -0.002839611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005370498 -0.005810967 -0.001742318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001531645 -0.005996863 0.004501413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002586786 0.002752768 -0.001440148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940245 0.004299895 0.000601277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906399 0.002430491 -0.005271281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003050800 0.002460313 0.004662218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001687802 0.006331380 -0.001078684</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.173160116</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025282805</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">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">-1730.21404071528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21417547027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134754987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21414554994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029920329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21417912134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033571404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21459967033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420548985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21461336971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013699385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21457276859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040601120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21461662957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043860979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21461932940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002699826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21461941504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21461941532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21461941621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21461941636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21461941635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1730.21461942</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.722513657829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.012512521312e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.632836665558e+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=      429342 IEndB=      429342 NGot=   939524096 MDV=   939247187</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247187 LenY=   939111322</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">
                  <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="368">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string" dictRef="x:label" size="368">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="368">-88.264466 -18.757744 -18.757404 -14.051336 -14.026506 -14.025626 -13.989531 -9.973529 -9.971536 -9.969215 -9.956735 -9.948190 -9.947921 -9.945100 -9.934429 -9.934194 -9.931514 -9.931273 -9.930613 -9.930151 -9.928004 -9.926946 -9.925901 -9.925116 -9.920322 -9.919902 -9.917456 -9.913544 -9.912930 -9.912533 -9.906110 -9.901855 -7.856940 -5.877437 -5.875176 -5.872844 -0.951896 -0.895961 -0.867711 -0.864969 -0.856280 -0.838370 -0.804080 -0.780456 -0.777477 -0.759883 -0.725226 -0.711266 -0.701315 -0.695570 -0.693295 -0.681373 -0.666580 -0.655810 -0.621560 -0.606791 -0.584254 -0.578974 -0.571624 -0.567749 -0.551677 -0.545611 -0.534322 -0.519595 -0.507947 -0.492202 -0.488984 -0.487696 -0.480958 -0.464949 -0.451997 -0.440112 -0.431279 -0.429017 -0.423252 -0.415630 -0.412354 -0.408399 -0.406953 -0.400769 -0.399689 -0.396051 -0.390844 -0.388290 -0.380195 -0.379968 -0.378516 -0.367833 -0.361175 -0.354242 -0.349258 -0.348038 -0.339479 -0.331363 -0.328075 -0.323290 -0.318620 -0.313783 -0.310496 -0.305984 -0.288590 -0.263421 -0.258915 -0.251307 -0.248800 -0.243424 -0.236533 -0.234794 -0.231668 -0.230467 -0.229071 -0.209292 -0.203959 -0.185623 -0.176130 -0.122010 -0.103768 -0.073818 -0.062139 -0.053339 -0.047781 -0.037562 -0.028302 -0.016538 -0.008918 0.005011 0.012735 0.025890 0.040343 0.045007 0.067134 0.078509 0.084173 0.087096 0.088875 0.095730 0.097768 0.101534 0.103516 0.116072 0.124910 0.126685 0.129850 0.133961 0.134603 0.140022 0.140913 0.145832 0.147917 0.151377 0.155867 0.159018 0.164878 0.165545 0.169982 0.175435 0.193865 0.199696 0.203230 0.207758 0.215794 0.219956 0.225419 0.228780 0.235889 0.239444 0.240621 0.241913 0.244660 0.252057 0.255273 0.258584 0.265122 0.273016 0.277680 0.280038 0.284797 0.289760 0.300216 0.302245 0.306032 0.310066 0.316197 0.318016 0.320282 0.321535 0.324800 0.332726 0.335102 0.337209 0.340645 0.345666 0.347587 0.347979 0.352440 0.355930 0.358912 0.361853 0.366060 0.368004 0.371400 0.373846 0.374292 0.376035 0.380396 0.382283 0.386810 0.390096 0.390463 0.393463 0.397640 0.403084 0.406835 0.412055 0.413340 0.414015 0.420342 0.422039 0.431114 0.431629 0.437174 0.439323 0.442779 0.453208 0.456112 0.459909 0.463944 0.464885 0.477761 0.478439 0.486725 0.489650 0.502956 0.507936 0.520744 0.525764 0.541974 0.551557 0.559864 0.566746 0.570587 0.576058 0.579208 0.582479 0.588596 0.597420 0.602127 0.605773 0.611404 0.613693 0.626111 0.628907 0.636558 0.643767 0.649508 0.655275 0.655923 0.663841 0.675954 0.678894 0.686068 0.691661 0.697711 0.708808 0.716382 0.723534 0.733449 0.746100 0.762349 0.766568 0.775201 0.784828 0.789326 0.802845 0.815925 0.828029 0.836869 0.861609 0.865152 0.875725 0.883215 0.896331 0.906841 0.912479 0.916808 0.924527 0.930539 0.936983 0.945265 0.951125 0.954780 0.965381 0.975899 0.986427 0.989308 0.996421 1.004515 1.012850 1.018307 1.030193 1.039576 1.043629 1.055542 1.086202 1.108084 1.114880 1.132333 1.141887 1.148735 1.154694 1.162539 1.184818 1.195908 1.207626 1.232248 1.239826 1.242983 1.260960 1.298727 1.327691 1.354799 1.364027 1.398229 1.404531 1.452780 1.459577 1.467579 1.481471 1.502720 1.514034 1.548758 1.594107 5.089922 5.124085 5.156265 7.401176 22.253358 22.261673 22.319888 22.443503 22.502280 22.509516 22.530775 22.542142 22.558925 22.562874 22.573396 22.599653 22.611027 22.618162 22.627056 22.651176 22.682351 22.683851 22.708281 22.711374 22.749098 22.752133 22.762077 22.771314 22.799710 31.475586 31.506022 31.542732 31.584894 41.436240 41.450950 191.640474</array>
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                  </module>
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            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,15,17,24,25,20,21,22,14,16,19,18,13,10,9,12,11,8,6,7,4,5;32,30,31,28,29,27,2,3,1/E:(5,6)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:52S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s8;s8;s5s9;s5s10;s4;s9;s10;s11;s12;s7s16;s6;s14s18;s13;s13;s15;s19s21;s19s22;s17s23;s1;s27;s27;s28;s29;s30s31;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s6;s26;s28;s29;s7;s7;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149881</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H20N4O2S)]</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="-5.26426"
                        y3="-1.1260"
                        z3="0.5887"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.6889"
                        y3="-1.87259"
                        z3="0.31967"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.83792"
                        y3="-0.54182"
                        z3="2.0548"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.39109"
                        y3="-0.56888"
                        z3="1.56216"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.82144"
                        y3="0.6199"
                        z3="-0.76336"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.72836"
                        y3="-2.51771"
                        z3="0.1165"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.93191"
                        y3="4.90659"
                        z3="1.4972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.49866"
                        y3="-0.18903"
                        z3="0.75095"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.07124"
                        y3="1.10343"
                        z3="0.93835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09736"
                        y3="-1.09539"
                        z3="-0.18316"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.26441"
                        y3="1.45922"
                        z3="0.17016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.25178"
                        y3="-0.61439"
                        z3="-0.94026"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.13501"
                        y3="-1.04307"
                        z3="1.14828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5259"
                        y3="2.09134"
                        z3="1.8319"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.66488"
                        y3="-2.45364"
                        z3="-0.37141"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.87703"
                        y3="2.73469"
                        z3="0.37211"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.85945"
                        y3="-1.4938"
                        z3="-1.90565"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.34579"
                        y3="3.66288"
                        z3="1.28129"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.45864"
                        y3="-1.9936"
                        z3="0.41127"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.13792"
                        y3="3.32413"
                        z3="2.00488"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.78969"
                        y3="-1.48699"
                        z3="2.14342"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.26159"
                        y3="-1.06188"
                        z3="-0.22334"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.29305"
                        y3="-3.28066"
                        z3="-1.29967"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.05781"
                        y3="-1.95581"
                        z3="1.7849"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.54246"
                        y3="-1.50656"
                        z3="-0.57555"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.39042"
                        y3="-2.79098"
                        z3="-2.08734"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.16565"
                        y3="0.33681"
                        z3="-0.62261"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.98513"
                        y3="0.3041"
                        z3="-1.76449"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.27206"
                        y3="1.38199"
                        z3="-0.33083"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.8949"
                        y3="1.38782"
                        z3="-2.66877"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.1929"
                        y3="2.45371"
                        z3="-1.2509"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.99776"
                        y3="2.45314"
                        z3="-2.41488"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.46918"
                        y3="-0.33909"
                        z3="2.55566"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.5916"
                        y3="1.88442"
                        z3="2.36596"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8371"
                        y3="-2.84246"
                        z3="0.22836"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.77248"
                        y3="2.95531"
                        z3="-0.21783"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.70961"
                        y3="-1.09769"
                        z3="-2.46929"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.69902"
                        y3="4.0644"
                        z3="2.68522"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.49392"
                        y3="-1.47489"
                        z3="3.19981"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.4269"
                        y3="-0.70723"
                        z3="-0.99513"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.95446"
                        y3="-4.31455"
                        z3="-1.42685"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.76327"
                        y3="-2.3097"
                        z3="2.54118"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.84596"
                        y3="-1.49291"
                        z3="-1.63032"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.88868"
                        y3="-2.61612"
                        z3="-0.90907"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.86626"
                        y3="-3.45149"
                        z3="-2.82065"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.68673"
                        y3="-0.52301"
                        z3="-1.91697"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.68451"
                        y3="1.36558"
                        z3="0.59268"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.77543"
                        y3="5.1769"
                        z3="0.99924"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.52993"
                        y3="5.56812"
                        z3="2.15492"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.5275"
                        y3="1.40185"
                        z3="-3.56264"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.50921"
                        y3="3.28628"
                        z3="-1.0544"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.93345"
                        y3="3.28862"
                        z3="-3.12051"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C 25 H 20 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.35809999999964</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/C19H15N4.C6H5O2S/c20-12-5-8-14(9-6-12)22-19-15-3-1-2-4-17(15)23-18-11-13(21)7-10-16(18)19;7-9(8)6-4-2-1-3-5-6/h1-11,20,22H,21H2;1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,15,17,24,25,20,21,22,14,16,19,18,13,10,9,12,11,8,6,7,4,5;32,30,31,28,29,27,2,3,1/E:(5,6)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:52S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s8;s8;s5s9;s5s10;s4;s9;s10;s11;s12;s7s16;s6;s14s18;s13;s13;s15;s19s21;s19s22;s17s23;s1;s27;s27;s28;s29;s30s31;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s6;s26;s28;s29;s7;s7;s30;s31;s32;/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-22502.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=000149881-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149881</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000187 0.000045 0.085442 0.023881</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">-2.026538e-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">3039.5602788226</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H20N4O2S</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="5.063527"
                                 y3="-0.304614"
                                 z3="-0.83397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.589156"
                                 y3="-0.871282"
                                 z3="-0.730497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.482419"
                                 y3="0.423077"
                                 z3="-2.177576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.648637"
                                 y3="-0.56717"
                                 z3="-1.489452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.077431"
                                 y3="-0.238629"
                                 z3="1.103609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.759685"
                                 y3="-1.956077"
                                 z3="-0.531511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.89409"
                                 y3="4.27506"
                                 z3="-0.464088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.751884"
                                 y3="-0.473918"
                                 z3="-0.593229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.504659"
                                 y3="0.736722"
                                 z3="-0.560094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.169722"
                                 y3="-1.584752"
                                 z3="0.209233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.691635"
                                 y3="0.800548"
                                 z3="0.29277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.336045"
                                 y3="-1.391211"
                                 z3="1.069172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.319007"
                                 y3="-0.912827"
                                 z3="-1.195363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.148514"
                                 y3="1.913717"
                                 z3="-1.308167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.546503"
                                 y3="-2.879931"
                                 z3="0.171426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.482499"
                                 y3="1.990983"
                                 z3="0.310245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.764725"
                                 y3="-2.481577"
                                 z3="1.906972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.133002"
                                 y3="3.109848"
                                 z3="-0.462005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.416226"
                                 y3="-1.581152"
                                 z3="-0.699829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.93139"
                                 y3="3.05819"
                                 z3="-1.268683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.602085"
                                 y3="-1.067707"
                                 z3="-2.27705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.150465"
                                 y3="-1.077523"
                                 z3="0.143092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.004631"
                                 y3="-3.91648"
                                 z3="0.981313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.939884"
                                 y3="-1.39819"
                                 z3="-2.037205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.497241"
                                 y3="-1.381615"
                                 z3="0.380008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.11404"
                                 y3="-3.710803"
                                 z3="1.870896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.832427"
                                 y3="0.9335"
                                 z3="0.590981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.709585"
                                 y3="0.849683"
                                 z3="1.686451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.790145"
                                 y3="1.871684"
                                 z3="0.493516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.521759"
                                 y3="1.763462"
                                 z3="2.749491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.615771"
                                 y3="2.772966"
                                 z3="1.569934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.475291"
                                 y3="2.715246"
                                 z3="2.692675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.811237"
                                 y3="-0.206422"
                                 z3="-2.432511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.225168"
                                 y3="1.9239"
                                 z3="-1.898313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.707301"
                                 y3="-3.053272"
                                 z3="-0.508145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.366245"
                                 y3="1.991506"
                                 z3="0.956402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.629029"
                                 y3="-2.298959"
                                 z3="2.552722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.635164"
                                 y3="3.946072"
                                 z3="-1.840879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.250417"
                                 y3="-0.941816"
                                 z3="-3.308584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.536948"
                                 y3="-0.943153"
                                 z3="0.982655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.521836"
                                 y3="-4.898629"
                                 z3="0.936308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.644821"
                                 y3="-1.531677"
                                 z3="-2.861895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.852958"
                                 y3="-1.480968"
                                 z3="1.413668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.987458"
                                 y3="-2.181238"
                                 z3="0.460767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.454791"
                                 y3="-4.533762"
                                 z3="2.508914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.524652"
                                 y3="0.118055"
                                 z3="1.686322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.16097"
                                 y3="1.908285"
                                 z3="-0.401554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.738237"
                                 y3="4.345246"
                                 z3="0.09719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.622425"
                                 y3="5.077264"
                                 z3="-1.024871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.194215"
                                 y3="1.735365"
                                 z3="3.613434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.815279"
                                 y3="3.519015"
                                 z3="1.526848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.336145"
                                 y3="3.419199"
                                 z3="3.520413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 20 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.35809999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15N4.C6H5O2S/c20-12-5-8-14(9-6-12)22-19-15-3-1-2-4-17(15)23-18-11-13(21)7-10-16(18)19;7-9(8)6-4-2-1-3-5-6/h1-11,20,22H,21H2;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,15,17,24,25,20,21,22,14,16,19,18,13,10,9,12,11,8,6,7,4,5;32,30,31,28,29,27,2,3,1/E:(5,6)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:52S3O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s8;s8;s5s9;s5s10;s4;s9;s10;s11;s12;s7s16;s6;s14s18;s13;s13;s15;s19s21;s19s22;s17s23;s1;s27;s27;s28;s29;s30s31;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s6;s26;s28;s29;s7;s7;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1941616 0.0608435 0.0542180</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= 27966 NPrTT= 143576 LenC2= 21499 LenP2D= 64024.</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= 368 RedAO= T EigKep= 3.60D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 342 342 343 344 344 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.42064135964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.72870751496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.691933844677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.28734740723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.441360107736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.82286403062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535516623394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80588958079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.983025550167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.08034129186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274451711069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.14693841899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066597127128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.20504608413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058107665145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.20894366599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003897581853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21354482640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004601160415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21440044470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000855618298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21442834975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027905047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21446190563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033555880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21447230474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010399116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21447796206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005657322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21449973704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021774979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21447399990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025737144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21450125652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027256621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21450271390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001457374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21450275168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21450275436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21450275503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21450275508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.21450275508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1730.21450276</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.722514394098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.012512665830e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.632837482622e+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=      429946 IEndB=      429946 NGot=   939524096 MDV=   939246583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939246583 LenY=   939110718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523204 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= 630000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 4.29D+03 5.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 1.76D+03 8.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 8.55D+00 3.92D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 1.01D-02 9.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 2.66D-06 1.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 2.17D-10 1.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 3.36D-14 1.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 780 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 439.21 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">619.451 -41.337 418.313 -12.353 -31.152 279.873</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1451.001 -120.468 963.517 -69.405 -145.672 642.683</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">PT12295.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-24T18:37:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-88.26446 -18.75773 -18.75740 -14.05134 -14.02650 -14.02563 -13.98952 -9.97353 -9.97152 -9.96920 -9.95673 -9.94819 -9.94790 -9.94509 -9.93442 -9.93418 -9.93151 -9.93126 -9.93061 -9.93013 -9.92800 -9.92693 -9.92588 -9.92512 -9.92032 -9.91991 -9.91745 -9.91354 -9.91293 -9.91253 -9.90611 -9.90184 -7.85694 -5.87743 -5.87517 -5.87284 -0.95189 -0.89596 -0.86771 -0.86496 -0.85627 -0.83837 -0.80406 -0.78045 -0.77748 -0.75988 -0.72522 -0.71127 -0.70132 -0.69557 -0.69329 -0.68137 -0.66658 -0.65581 -0.62156 -0.60679 -0.58425 -0.57897 -0.57162 -0.56775 -0.55167 -0.54561 -0.53432 -0.51959 -0.50794 -0.49220 -0.48897 -0.48768 -0.48095 -0.46495 -0.45199 -0.44011 -0.43127 -0.42901 -0.42325 -0.41562 -0.41235 -0.40840 -0.40695 -0.40077 -0.39969 -0.39605 -0.39084 -0.38829 -0.38019 -0.37996 -0.37851 -0.36783 -0.36118 -0.35424 -0.34925 -0.34803 -0.33948 -0.33136 -0.32807 -0.32329 -0.31862 -0.31378 -0.31049 -0.30598 -0.28859 -0.26342 -0.25892 -0.25130 -0.24880 -0.24342 -0.23653 -0.23479 -0.23166 -0.23047 -0.22907 -0.20929 -0.20395 -0.18562 -0.17613</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.12201 -0.10376 -0.07381 -0.06214 -0.05334 -0.04778 -0.03756 -0.02829 -0.01653 -0.00891 0.00501 0.01274 0.02590 0.04034 0.04502 0.06713 0.07851 0.08418 0.08711 0.08888 0.09575 0.09778 0.10155 0.10353 0.11609 0.12493 0.12670 0.12987 0.13396 0.13461 0.14004 0.14092 0.14584 0.14793 0.15139 0.15587 0.15903 0.16489 0.16558 0.17001 0.17549 0.19393 0.19974 0.20325 0.20779 0.21583 0.22000 0.22543 0.22879 0.23593 0.23947 0.24066 0.24194 0.24468 0.25211 0.25531 0.25862 0.26517 0.27304 0.27772 0.28005 0.28483 0.28981 0.30022 0.30229 0.30605 0.31008 0.31619 0.31806 0.32028 0.32157 0.32484 0.33274 0.33514 0.33724 0.34064 0.34568 0.34759 0.34799 0.35243 0.35596 0.35892 0.36188 0.36606 0.36802 0.37138 0.37385 0.37429 0.37606 0.38042 0.38236 0.38682 0.39012 0.39049 0.39347 0.39766 0.40310 0.40684 0.41205 0.41335 0.41402 0.42034 0.42205 0.43111 0.43161 0.43717 0.43934 0.44278 0.45322 0.45611 0.45992 0.46395 0.46489 0.47775 0.47844 0.48674 0.48965 0.50294 0.50794 0.52072 0.52574 0.54195 0.55155 0.55987 0.56674 0.57057 0.57604 0.57917 0.58247 0.58861 0.59742 0.60211 0.60578 0.61138 0.61367 0.62612 0.62891 0.63653 0.64377 0.64950 0.65526 0.65592 0.66382 0.67595 0.67892 0.68604 0.69166 0.69771 0.70881 0.71640 0.72354 0.73345 0.74609 0.76233 0.76657 0.77520 0.78482 0.78932 0.80287 0.81592 0.82805 0.83686 0.86162 0.86513 0.87572 0.88321 0.89635 0.90682 0.91248 0.91680 0.92453 0.93055 0.93699 0.94529 0.95113 0.95480 0.96537 0.97592 0.98645 0.98935 0.99643 1.00457 1.01290 1.01834 1.03027 1.03962 1.04363 1.05554 1.08622 1.10809 1.11493 1.13231 1.14189 1.14875 1.15471 1.16259 1.18483 1.19592 1.20766 1.23230 1.23984 1.24299 1.26099 1.29873 1.32777 1.35481 1.36401 1.39825 1.40451 1.45277 1.45958 1.46756 1.48144 1.50268 1.51404 1.54876 1.59409 5.08991 5.12408 5.15628 7.40119 22.25337 22.26168 22.31989 22.44351 22.50229 22.50952 22.53079 22.54214 22.55894 22.56288 22.57340 22.59966 22.61103 22.61817 22.62707 22.65119 22.68236 22.68386 22.70828 22.71139 22.74911 22.75214 22.76208 22.77132 22.79972 31.47560 31.50601 31.54273 31.58490 41.43625 41.45096 191.64048</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O 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 C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.926898 -0.533424 -0.534063 -0.499763 -0.048630 -0.449693 -0.696086 0.217152 0.261215 0.229626 -0.034716 -0.115898 0.455668 -0.390360 -0.341934 -0.554262 -0.316050 0.543177 0.240945 -0.453095 -0.453700 -0.319663 -0.267630 -0.255525 -0.346181 -0.237080 -0.112903 -0.258533 -0.226833 -0.203612 -0.209178 -0.220139 0.308764 0.231048 0.265304 0.260273 0.264227 0.221914 0.231836 0.273706 0.231704 0.276148 0.230137 0.257991 0.231758 0.289534 0.285398 0.316492 0.311247 0.240753 0.239622 0.236413</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S O 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 C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.926898 -0.533424 -0.534063 -0.190999 -0.048630 -0.191702 -0.068347 0.217152 0.261215 0.229626 -0.034716 -0.115898 0.455668 -0.159312 -0.076630 -0.293988 -0.051823 0.543177 0.240945 -0.231180 -0.221864 -0.045957 -0.035926 0.020623 -0.116044 -0.005322 -0.112903 0.031001 0.058565 0.037141 0.030444 0.016274</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">-2.67606539e+00 1.99640476e+00 1.15699602e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.19451220e+02 -4.13368804e+01 4.18312713e+02 -1.23533632e+01 -3.11518289e+01 2.79873257e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2079 -3.3559 -0.0010 0.0002 0.0005 1.7709 6.1320 11.9661 15.3317</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">4.6866 11.7150 15.3228 33.8334 40.0427 50.6221 61.0020 77.4861 90.8761 99.2365 113.8979 123.3275 153.1487 153.6080 173.2874 179.6485 208.0114 216.0955 238.2351 264.7040 280.3631 292.7546 326.3906 328.4640 341.8916 366.7522 368.9566 376.3642 380.1031 399.3019 402.8425 412.0854 418.8240 429.5253 434.0742 457.0891 468.9240 486.1032 496.6387 500.0091 529.2478 542.5219 550.7725 584.1128 586.9916 602.3424 629.2513 638.4504 642.8277 648.4124 657.3554 691.9632 707.6155 726.7009 741.5124 754.5520 758.4946 770.7363 783.7817 788.1697 798.1881 808.7170 816.5458 833.7215 839.1546 851.7452 857.5946 872.8512 877.5429 881.6479 915.1546 931.6675 934.6119 947.8350 948.6174 954.3449 961.2924 965.7913 976.7241 982.4265 992.4141 993.2733 1003.0883 1005.8559 1019.7317 1041.6494 1044.0874 1074.2315 1077.9136 1112.8849 1126.4460 1155.6246 1167.7645 1171.7167 1175.1518 1179.6977 1183.8209 1207.7270 1225.4435 1255.3518 1266.4318 1274.8700 1298.1445 1300.0758 1318.6105 1333.1133 1349.3493 1362.6923 1374.5816 1382.6558 1393.9374 1425.3973 1433.3349 1441.8434 1448.9455 1455.6245 1464.0773 1478.7031 1497.2057 1498.2889 1522.6847 1547.3757 1556.8531 1570.8022 1575.2424 1598.6768 1612.9742 1615.7436 1640.6994 1651.9046 3118.6766 3121.2839 3122.6033 3132.0532 3134.5769 3143.3385 3144.3943 3146.6936 3151.2385 3153.8666 3163.1145 3163.6907 3167.8356 3172.4137 3172.7261 3185.3993 3318.4759 3518.3175 3563.1170 3703.2100</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">6.3708 6.5933 6.1440 4.7628 5.4938 5.2922 5.4145 5.2411 4.6531 4.7884 6.1896 7.2382 4.8838 7.7558 7.3748 5.1182 5.5061 5.8836 9.1157 4.9300 5.0485 4.4818 5.9653 5.1844 5.0306 9.1499 1.1075 4.6958 5.5343 3.4385 2.8601 2.8952 2.7588 4.8730 1.3846 4.2847 2.6641 2.3018 3.4324 3.1424 2.9669 3.3017 4.8999 5.5044 7.0723 6.4738 6.3466 4.2747 4.5326 6.9299 6.2416 2.4869 5.3721 4.0653 3.1986 1.4361 3.6610 1.6708 4.9815 2.2769 6.6976 1.3328 2.2210 1.8230 4.9192 1.2443 5.9681 1.6267 1.7935 1.3390 5.2221 1.3457 7.0959 1.8571 1.4427 1.6759 1.3820 1.3530 6.1074 1.3893 2.6023 1.3599 1.3378 4.6600 2.1698 2.0204 1.4973 1.5559 3.7770 1.4708 1.7364 1.2698 1.2380 1.0574 1.1239 1.2628 1.1313 1.9410 1.5905 2.3626 1.9394 2.1017 3.5761 1.3082 1.7802 2.8247 2.3311 2.2448 3.7233 8.8482 3.8099 5.3480 2.2148 3.6746 2.0256 3.0931 4.5050 2.2813 3.1697 3.5721 7.0709 7.6798 6.8850 3.6466 5.7835 6.8442 6.2108 5.7247 1.5262 2.9059 1.0859 1.0900 1.0902 1.0857 1.0855 1.0965 1.0884 1.0891 1.0924 1.0928 1.0965 1.0950 1.0944 1.0999 1.1014 1.0950 1.0750 1.0749 1.0451 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0001 0.0005 0.0008 0.0032 0.0052 0.0080 0.0119 0.0185 0.0226 0.0278 0.0473 0.0649 0.0675 0.1078 0.1305 0.0973 0.1404 0.1619 0.3048 0.2035 0.2338 0.2263 0.3744 0.3296 0.3465 0.7251 0.0888 0.3919 0.4711 0.3230 0.2735 0.2897 0.2851 0.5297 0.1537 0.5274 0.3452 0.3205 0.4988 0.4629 0.4896 0.5726 0.8757 1.1065 1.4357 1.3839 1.4806 1.0266 1.1035 1.7166 1.5891 0.7016 1.5849 1.2649 1.0362 0.4817 1.2410 0.5848 1.8030 0.8334 2.5141 0.5136 0.8725 0.7466 2.0409 0.5318 2.5861 0.7302 0.8137 0.6132 2.5768 0.6882 3.6519 0.9830 0.7649 0.8993 0.7524 0.7436 3.4328 0.7900 1.5101 0.7905 0.7931 2.7778 1.3294 1.2916 0.9617 1.0579 2.5856 1.0733 1.2982 0.9991 0.9946 0.8553 0.9145 1.0354 0.9341 1.6680 1.4072 2.1937 1.8326 2.0126 3.5506 1.3028 1.8237 2.9577 2.5007 2.4560 4.1449 9.9663 4.3616 6.4019 2.6809 4.5009 2.5055 3.8614 5.6895 2.9390 4.1863 4.7246 9.6593 10.8341 9.8322 5.3013 8.4554 10.3060 9.5203 8.8054 2.4205 4.6720 6.2228 6.2569 6.2630 6.2749 6.2840 6.3832 6.3403 6.3537 6.3915 6.4043 6.4640 6.4575 6.4706 6.5219 6.5323 6.5461 6.9748 7.8398 7.8176 8.9203</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">1.1742 0.8297 0.1188 0.1762 0.6025 0.1384 0.7349 2.8648 3.0025 10.0170 13.5970 40.6590 33.7260 29.3919 6.3813 11.4798 15.3606 27.2484 5.7595 10.3740 4.4432 20.6099 1.0651 0.2032 3.6053 7.9451 124.0499 2.5634 16.1837 31.4300 1.0346 20.0932 42.4523 47.8240 110.9985 2.6351 26.2346 299.4543 14.0463 54.5935 2.8563 3.9260 14.4870 17.1563 3.6350 0.0062 2.9729 21.9027 1.6630 1.3360 4.4289 28.4465 9.8569 7.8542 4.7890 40.5616 14.6983 76.9409 27.1087 15.0954 107.1512 13.9111 19.4606 67.4402 5.9212 1.2693 2.3388 0.4015 37.2314 122.4323 2.6412 2.0102 35.3314 1.0561 8.4311 5.4036 1.2160 3.3460 11.1322 0.2921 0.6982 0.2972 0.7989 3.8175 8.4880 16.1324 2.3621 5.7366 4.6537 14.3740 4.4430 14.9300 31.0917 0.6148 23.8019 15.1261 68.2529 35.1738 12.5028 16.2100 68.1692 22.2352 88.1444 4.7929 45.6440 39.6663 44.8505 121.4396 107.0228 3.3279 30.6647 226.0610 14.7734 17.1328 14.0992 131.9515 42.9061 123.1123 279.2348 102.3700 41.7496 59.4482 9.7782 83.8470 17.6423 1.4178 534.5641 119.7764 3.0027 536.6814 6.8373 21.8256 3.4081 4.9186 0.9833 24.6969 8.2916 9.2237 17.6752 2.1361 7.3907 20.1040 4.4049 34.5500 28.6487 1.1971 18.4078 45.2124 159.3571 23.5402</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">16 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
