<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-6.44022"
                        y3="3.20719"
                        z3="-0.44882"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.46382"
                        y3="3.88541"
                        z3="0.97887"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.64613"
                        y3="-0.93146"
                        z3="0.10492"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.47789"
                        y3="-2.89206"
                        z3="0.89973"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.29743"
                        y3="3.79632"
                        z3="-1.07894"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.7755"
                        y3="3.38543"
                        z3="-0.92784"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.86614"
                        y3="-0.14962"
                        z3="-0.38464"/>
                  <atom elementType="N"
                        id="a8"
                        x3="7.07532"
                        y3="0.45235"
                        z3="0.62656"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.92017"
                        y3="-0.58099"
                        z3="-1.58777"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.90908"
                        y3="-1.47211"
                        z3="-2.42059"/>
                  <atom elementType="N"
                        id="a11"
                        x3="8.99487"
                        y3="0.19011"
                        z3="-0.72399"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.19171"
                        y3="-0.67176"
                        z3="0.32119"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.62283"
                        y3="0.4889"
                        z3="0.81382"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.16489"
                        y3="1.95216"
                        z3="0.90233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.27804"
                        y3="-0.29718"
                        z3="2.08657"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.45148"
                        y3="-0.40765"
                        z3="-0.25101"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.5929"
                        y3="-0.70728"
                        z3="-1.45002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.61897"
                        y3="0.02767"
                        z3="-0.50189"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.99116"
                        y3="-1.66604"
                        z3="0.16906"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.54081"
                        y3="0.62727"
                        z3="-0.54864"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.62038"
                        y3="-1.90177"
                        z3="0.30659"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.17551"
                        y3="0.40779"
                        z3="-0.41234"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.73442"
                        y3="-0.85931"
                        z3="0.01822"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.23099"
                        y3="-2.17588"
                        z3="0.56023"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.55821"
                        y3="-0.24773"
                        z3="0.30558"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.74629"
                        y3="-1.96467"
                        z3="0.61149"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.13402"
                        y3="1.55552"
                        z3="-0.04644"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.81541"
                        y3="1.09916"
                        z3="-0.01932"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.62788"
                        y3="-1.11897"
                        z3="0.59945"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.19751"
                        y3="0.69754"
                        z3="0.2374"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.93585"
                        y3="-0.63997"
                        z3="0.56118"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.78248"
                        y3="2.48621"
                        z3="1.6407"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.29904"
                        y3="2.47839"
                        z3="-0.05005"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.1208"
                        y3="2.04622"
                        z3="1.21021"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.86552"
                        y3="0.09394"
                        z3="2.93119"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.2203"
                        y3="-0.22167"
                        z3="2.35229"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.53908"
                        y3="-1.35731"
                        z3="1.99439"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.70578"
                        y3="-2.46413"
                        z3="0.38323"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.91109"
                        y3="1.5989"
                        z3="-0.88366"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.27506"
                        y3="-2.8790"
                        z3="0.63118"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.4505"
                        y3="1.18969"
                        z3="-0.63122"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.45837"
                        y3="-1.70532"
                        z3="-3.24637"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.95703"
                        y3="-1.20773"
                        z3="-2.63832"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.56658"
                        y3="0.36287"
                        z3="0.09256"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.41666"
                        y3="-0.40684"
                        z3="-1.42271"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.84794"
                        y3="-2.42493"
                        z3="1.56943"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.98443"
                        y3="-2.98481"
                        z3="-0.15562"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.48878"
                        y3="0.04372"
                        z3="0.08254"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.99245"
                        y3="1.78242"
                        z3="-0.25747"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.43232"
                        y3="-2.17001"
                        z3="0.85537"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.2312"
                        y3="1.05772"
                        z3="0.20118"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.76399"
                        y3="-1.3156"
                        z3="0.78511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <formula concise="C19H21FN6O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.3045031999997</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/C19H21FN6O4S/c1-19(2)25-17(21)24-18(22)26(19)13-6-8-14(9-7-13)30-11-16(27)23-12-4-3-5-15(10-12)31(20,28)29/h3-10,23H,11,21-22H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,31,29,30,19,20,21,22,28,24,25,16,23,27,26,18,17,13,2,11,10,12,9,8,7,4,5,6,3,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:52SFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;s7s8;s13;s13;s7;s7s9s10;s8s9s11;s16;s16;s19;s20;s3s21s22;s3;s12;s4s12s24;s1;s25s27;s25;s27;s29s30;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s10;s10;s11;s11;s24;s24;s12;s28;s29;s30;s31;/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-31152.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=000273206.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273206</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 19 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 1 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 3 3 4 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 19 19 20 20 21 21 22 22 24 24 24 25 25 27 27 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 5 6 27 23 24 26 13 16 17 13 18 17 18 17 42 43 18 44 45 25 26 48 14 15 32 33 34 35 36 37 19 20 21 38 22 39 23 40 23 41 26 46 47 28 29 28 30 49 31 50 31 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.5808 1.4318 1.4298 1.7273 1.3852 1.4484 1.2159 1.5545 1.4442 1.4051 1.465 1.3226 1.3404 1.4276 1.4123 1.0188 1.0118 1.4031 1.0117 1.0112 1.4309 1.398 1.031 1.5358 1.5352 1.1008 1.0963 1.0926 1.1007 1.0932 1.0957 1.4042 1.4103 1.3977 1.0925 1.3895 1.0924 1.3981 1.0861 1.4091 1.0885 1.5308 1.1078 1.108 1.4092 1.4105 1.3956 1.3956 1.0958 1.3934 1.0993 1.4008 1.0952 1.092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 2 5 5 6 23 13 13 16 13 17 17 17 42 18 18 44 25 25 26 7 7 7 8 8 14 13 13 13 32 32 33 13 13 13 35 35 36 7 7 19 7 7 9 8 8 9 16 16 21 16 16 22 19 19 23 20 20 23 3 3 21 3 3 3 26 26 46 12 12 28 4 4 12 1 1 28 25 25 27 25 25 31 27 27 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 3 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 6 27 6 27 27 24 16 17 17 18 18 42 43 43 44 45 45 26 48 48 8 14 15 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 19 20 20 9 10 10 9 11 11 21 38 38 22 39 39 23 40 40 23 41 41 21 22 22 26 46 47 46 47 47 28 29 29 12 24 24 28 30 30 27 49 49 31 50 50 31 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">103.4646 103.6012 101.6835 123.1383 110.7607 111.2728 117.8318 118.6109 119.7226 120.3925 121.6422 116.5338 114.8296 117.515 113.1229 116.4977 116.7479 115.0126 125.4952 116.2921 118.206 111.9518 106.896 108.6336 109.0732 108.4143 111.9077 109.4869 111.763 112.5326 106.3293 107.7789 108.6872 109.534 112.5479 111.8495 107.7801 106.3327 108.5299 120.5901 118.8082 120.6016 123.5543 119.05 117.3782 125.7804 120.0623 114.1395 120.1372 119.9253 119.9365 119.8581 119.9029 120.2389 118.3869 119.5375 122.0756 118.6581 121.4157 119.9261 125.4376 112.2071 122.3539 106.9588 109.8703 109.5305 110.0468 110.0388 110.334 117.3913 122.61 119.9987 124.2582 119.8881 115.8522 118.9923 120.0089 120.9977 119.3056 120.5958 120.0964 119.5892 120.2751 120.1356 119.45 120.6845 119.8636 120.6577 119.5734 119.7689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">2 2 5 5 6 6 24 24 23 23 23 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 18 13 13 18 18 17 17 42 42 43 43 44 44 45 45 26 26 48 48 25 25 48 48 7 7 7 8 8 8 15 15 15 7 7 7 8 8 8 14 14 14 7 7 20 20 7 7 19 19 16 16 38 38 16 16 39 39 19 19 40 40 20 20 41 41 3 3 46 46 47 47 12 12 29 29 12 12 28 28 1 1 30 30 1 1 28 28 25 25 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">27 27 27 27 27 27 23 23 24 24 24 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 18 18 17 17 18 18 17 17 17 17 18 18 18 18 25 25 25 25 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">28 30 28 30 28 30 21 22 26 46 47 8 14 15 8 14 15 19 20 19 20 9 10 9 10 7 14 15 9 11 7 10 8 11 7 9 7 9 8 9 8 9 28 29 28 29 4 24 4 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 3 22 3 22 3 21 3 21 4 12 4 12 4 12 27 49 27 49 31 50 31 50 25 49 25 49 31 51 31 51 30 52 30 52 29 52 29 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-92.5891 87.7982 16.8419 -162.7708 157.6432 -21.9695 1.494 -178.9161 177.9207 58.4967 -62.852 169.1049 -71.5125 49.4139 1.9408 121.3233 -117.7503 -94.0474 85.8883 73.028 -107.0362 -8.6322 169.8023 -175.5645 2.87 5.7225 -112.371 125.5421 -7.8426 170.5292 7.2033 -171.2555 1.2153 -177.2405 169.6115 -11.8577 32.8168 -148.6523 18.4648 -162.9826 159.7544 -21.693 -179.6015 0.4166 -0.5674 179.4507 -0.6328 179.8141 -179.6501 0.7968 -171.6676 -54.1255 68.4992 -50.4421 67.1 -170.2754 69.5115 -172.9465 -50.3218 175.6935 -64.4297 58.0647 53.8192 173.696 -63.8096 -66.5193 53.3574 175.8518 179.4306 -0.9232 -0.504 179.1422 -179.2411 0.6473 0.6946 -179.4169 -0.07 179.9386 -179.7162 0.2924 -0.3037 179.751 179.8082 -0.1371 -179.9821 0.4672 0.0091 -179.5415 -179.8844 -0.2798 0.0618 179.6664 176.1545 -4.2715 -64.5354 115.0385 57.2562 -123.1698 179.9971 0.5327 -0.0205 -179.4849 -179.7846 0.1012 0.234 -179.8802 -179.8771 -0.4099 -0.2683 179.1989 179.9442 0.45 0.3394 -179.1548 -0.1638 179.7744 179.9502 -0.1115 -0.12 179.9419 179.3784 -0.5597</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</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= 27028 NPrTT= 138263 LenC2= 18344 LenP2D= 55450.</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= 360 RedAO= T EigKep= 5.48D-04 NBF= 360</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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 19 out of a maximum of 276</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">0.00111 0.00283 0.00323 0.00352 0.00381 0.00690 0.01051 0.01157 0.01237 0.01328 0.01444 0.01524 0.01534 0.01648 0.01750 0.01754 0.01767 0.01840 0.01857 0.01895 0.01944 0.01981 0.02010 0.02032 0.02056 0.02062 0.02068 0.02083 0.02096 0.02105 0.02115 0.02117 0.02128 0.02133 0.02142 0.02182 0.03319 0.03407 0.04291 0.05368 0.05421 0.05517 0.05779 0.05898 0.06349 0.06849 0.07670 0.08263 0.09986 0.11508 0.13978 0.14035 0.14858 0.15299 0.15689 0.15925 0.15964 0.15985 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16005 0.16010 0.16019 0.16054 0.16055 0.16107 0.16176 0.16286 0.17717 0.20322 0.21971 0.22011 0.22637 0.22920 0.23389 0.23583 0.24031 0.24102 0.24225 0.24759 0.24869 0.24916 0.24999 0.25004 0.25007 0.25040 0.25133 0.25374 0.25649 0.26696 0.26812 0.27567 0.28106 0.29065 0.29123 0.30368 0.32822 0.32868 0.33603 0.33648 0.33733 0.33998 0.34121 0.34157 0.34227 0.34251 0.34493 0.34526 0.34564 0.34582 0.34738 0.34982 0.35231 0.35395 0.37229 0.38902 0.39309 0.39760 0.41055 0.41061 0.41545 0.41711 0.42572 0.43209 0.43991 0.44165 0.44512 0.44646 0.44681 0.44964 0.45276 0.45638 0.45688 0.45729 0.45899 0.46034 0.46627 0.46860 0.48241 0.48812 0.51524 0.55791 0.59571 0.69055 0.92615 1.05064</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.22519874D-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">0.00064613 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000056 0.000007 0.003190 0.000646</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">-3.219899e-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 3 3 4 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 19 19 20 20 21 21 22 22 24 24 24 25 25 27 27 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 5 6 27 23 24 26 13 16 17 13 18 17 18 17 42 43 18 44 45 25 26 48 14 15 32 33 34 35 36 37 19 20 21 38 22 39 23 40 23 41 26 46 47 28 29 28 30 49 31 50 31 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8572 1.6078 1.6055 1.8722 1.4125 1.4662 1.2641 1.5507 1.439 1.3908 1.4692 1.3277 1.3382 1.4131 1.3812 1.0168 1.016 1.3839 1.0156 1.0152 1.4145 1.3864 1.0286 1.555 1.5405 1.1037 1.1046 1.1057 1.1022 1.1039 1.1031 1.4168 1.4227 1.4118 1.0946 1.4075 1.0947 1.4154 1.0939 1.4146 1.0943 1.5354 1.1075 1.1074 1.4202 1.4245 1.3993 1.4031 1.0959 1.4104 1.0918 1.4139 1.0935 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 2 5 5 6 23 13 13 16 13 17 17 17 42 18 18 44 25 25 26 7 7 7 8 8 14 13 13 13 32 32 33 13 13 13 35 35 36 7 7 19 7 7 9 8 8 9 16 16 21 16 16 22 19 19 23 20 20 23 3 3 21 3 3 3 26 26 46 12 12 28 4 4 12 1 1 28 25 25 27 25 25 31 27 27 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 3 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 6 27 6 27 27 24 16 17 17 18 18 42 43 43 44 45 45 26 48 48 8 14 15 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 19 20 20 9 10 10 9 11 11 21 38 38 22 39 39 23 40 40 23 41 41 21 22 22 26 46 47 46 47 47 28 29 29 12 24 24 28 30 30 27 49 49 31 50 50 31 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">105.6918 105.9034 97.6251 122.5263 110.6154 111.1742 118.402 121.4528 116.7181 121.3383 117.0644 114.9991 116.6395 122.213 121.0542 119.2072 118.8726 121.8402 128.1844 118.1615 113.6541 110.5093 108.3308 109.2635 109.6956 108.201 110.8437 108.8867 110.2416 111.5615 108.178 108.4503 109.4408 107.5872 112.3409 110.3975 108.9582 107.8768 109.5517 120.1248 121.072 118.8031 123.8403 118.2354 117.9079 127.3099 119.7135 112.9585 121.0934 118.7673 120.1389 120.7074 119.3661 119.9264 119.1306 119.3266 121.5424 119.5906 121.0731 119.3363 123.7789 115.5497 120.671 109.1698 111.0362 111.0564 108.3145 108.3029 108.8799 117.3831 123.0927 119.524 126.2348 119.7885 113.9767 116.8039 118.1187 125.0745 117.5991 121.7781 120.619 120.122 118.928 120.9493 116.1128 121.6073 122.2778 121.5665 119.206 119.2272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 5 5 6 6 24 24 23 23 23 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 18 13 13 18 18 17 17 42 42 43 43 44 44 45 45 26 26 48 48 25 25 48 48 7 7 7 8 8 8 15 15 15 7 7 7 8 8 8 14 14 14 7 7 20 20 7 7 19 19 16 16 38 38 16 16 39 39 19 19 40 40 20 20 41 41 3 3 46 46 47 47 12 12 29 29 12 12 28 28 1 1 30 30 1 1 28 28 25 25 50 50 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">27 27 27 27 27 27 23 23 24 24 24 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 18 18 17 17 18 18 17 17 17 17 18 18 18 18 25 25 25 25 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">28 30 28 30 28 30 21 22 26 46 47 8 14 15 8 14 15 19 20 19 20 9 10 9 10 7 14 15 9 11 7 10 8 11 7 9 7 9 8 9 8 9 28 29 28 29 4 24 4 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 3 22 3 22 3 21 3 21 4 12 4 12 4 12 27 49 27 49 31 50 31 50 25 49 25 49 31 51 31 51 30 52 30 52 29 52 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-90.9392 89.6524 19.0538 -160.3546 158.6753 -20.7331 0.4865 -179.743 179.315 59.9654 -61.3374 154.5248 -85.2766 35.578 -33.411 86.7876 -152.3579 -98.9095 81.0227 89.3923 -90.6755 15.3144 -166.1891 -172.6117 5.8848 30.1596 -89.2174 149.7493 -9.4551 172.212 7.4089 -171.0922 -11.4813 166.9463 -175.729 2.8579 7.752 -173.6611 -2.298 179.1419 174.5104 -4.0497 -179.2795 0.8589 0.6827 -179.1789 -0.0046 -179.9285 -179.9683 0.1078 -175.7908 -57.2631 64.5497 -55.0855 63.4421 -174.7451 64.3394 -177.1329 -55.3201 177.1662 -62.9177 59.6867 56.7953 176.7114 -60.6842 -63.5231 56.393 178.9974 179.3771 -0.376 -0.5566 179.6903 -179.2617 0.8346 0.6714 -179.2323 0.0229 -179.7642 179.7726 -0.0145 -0.2511 179.8217 179.652 -0.2751 -179.8294 0.4112 -0.0472 -179.8065 179.9235 -0.2982 -0.148 179.6303 179.3273 -0.7435 -59.6499 120.2793 58.2871 -121.7837 179.9961 0.697 -0.1372 -179.4362 -179.8265 -0.1168 0.3147 -179.9756 -179.3315 -0.0239 0.031 179.3386 179.2595 -0.2289 -0.0953 -179.5837 -0.3903 179.822 179.9059 0.1182 0.2733 -179.939 179.758</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.440221"
                                 y3="3.207188"
                                 z3="-0.448821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.46382"
                                 y3="3.885407"
                                 z3="0.978871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.646129"
                                 y3="-0.931459"
                                 z3="0.104919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.47789"
                                 y3="-2.892064"
                                 z3="0.899726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.297431"
                                 y3="3.796324"
                                 z3="-1.078936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.775495"
                                 y3="3.385431"
                                 z3="-0.927839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.866137"
                                 y3="-0.149624"
                                 z3="-0.384643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="7.075316"
                                 y3="0.452353"
                                 z3="0.626557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.920168"
                                 y3="-0.580993"
                                 z3="-1.587765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.909076"
                                 y3="-1.472114"
                                 z3="-2.420589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="8.994872"
                                 y3="0.190108"
                                 z3="-0.72399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.191712"
                                 y3="-0.671758"
                                 z3="0.321193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.622833"
                                 y3="0.488899"
                                 z3="0.813816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.164888"
                                 y3="1.95216"
                                 z3="0.90233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.278041"
                                 y3="-0.29718"
                                 z3="2.086573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.451478"
                                 y3="-0.407653"
                                 z3="-0.251009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.592903"
                                 y3="-0.707281"
                                 z3="-1.450016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.618968"
                                 y3="0.027672"
                                 z3="-0.501889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.991157"
                                 y3="-1.66604"
                                 z3="0.169058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.540807"
                                 y3="0.627272"
                                 z3="-0.548642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.62038"
                                 y3="-1.90177"
                                 z3="0.306585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.175506"
                                 y3="0.407792"
                                 z3="-0.412344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.734424"
                                 y3="-0.859309"
                                 z3="0.018221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.230994"
                                 y3="-2.175882"
                                 z3="0.56023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.55821"
                                 y3="-0.247733"
                                 z3="0.305575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.746286"
                                 y3="-1.964668"
                                 z3="0.611493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.134016"
                                 y3="1.555524"
                                 z3="-0.046443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.815412"
                                 y3="1.099164"
                                 z3="-0.019317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.627882"
                                 y3="-1.118973"
                                 z3="0.599447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.197511"
                                 y3="0.697544"
                                 z3="0.2374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.935848"
                                 y3="-0.639971"
                                 z3="0.561179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.782478"
                                 y3="2.486208"
                                 z3="1.640697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.299042"
                                 y3="2.47839"
                                 z3="-0.050045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.1208"
                                 y3="2.046223"
                                 z3="1.210213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.865521"
                                 y3="0.093937"
                                 z3="2.931186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.2203"
                                 y3="-0.221668"
                                 z3="2.352294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.539084"
                                 y3="-1.357305"
                                 z3="1.994385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.705779"
                                 y3="-2.464129"
                                 z3="0.383228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.911088"
                                 y3="1.598903"
                                 z3="-0.883663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.275056"
                                 y3="-2.878998"
                                 z3="0.631177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.450503"
                                 y3="1.189688"
                                 z3="-0.631218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.458369"
                                 y3="-1.705323"
                                 z3="-3.246372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.95703"
                                 y3="-1.207726"
                                 z3="-2.638316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.566585"
                                 y3="0.362868"
                                 z3="0.092557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.416662"
                                 y3="-0.406839"
                                 z3="-1.422712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.847937"
                                 y3="-2.424933"
                                 z3="1.569429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.984428"
                                 y3="-2.984808"
                                 z3="-0.155616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.488776"
                                 y3="0.043723"
                                 z3="0.082544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.992447"
                                 y3="1.782418"
                                 z3="-0.257471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.43232"
                                 y3="-2.170007"
                                 z3="0.855373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.2312"
                                 y3="1.057717"
                                 z3="0.201184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.763988"
                                 y3="-1.315604"
                                 z3="0.785114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H21FN6O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.3045031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21FN6O4S/c1-19(2)25-17(21)24-18(22)26(19)13-6-8-14(9-7-13)30-11-16(27)23-12-4-3-5-15(10-12)31(20,28)29/h3-10,23H,11,21-22H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,31,29,30,19,20,21,22,28,24,25,16,23,27,26,18,17,13,2,11,10,12,9,8,7,4,5,6,3,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:52SFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;s7s8;s13;s13;s7;s7s9s10;s8s9s11;s16;s16;s19;s20;s3s21s22;s3;s12;s4s12s24;s1;s25s27;s25;s27;s29s30;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s10;s10;s11;s11;s24;s24;s12;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3008080 0.0377481 0.0351591</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-18.77631 -14.07104 -14.03207 -14.02045 -13.99416 -13.96902 -13.95471 -10.04373 -10.01370 -9.99714 -9.99628 -9.99437 -9.98301 -9.97810 -9.97305 -9.95993 -9.95871 -9.95039 -9.94437 -9.93895 -9.93450 -9.93238 -9.93060 -9.92943 -9.87875 -9.87719 -7.98058 -5.99964 -5.99856 -5.99515 -1.21007 -1.08404 -1.02672 -1.01680 -1.01209 -0.92241 -0.89775 -0.86237 -0.84163 -0.83669 -0.80928 -0.78444 -0.77646 -0.76442 -0.73876 -0.71925 -0.71163 -0.69026 -0.67051 -0.66561 -0.62441 -0.61527 -0.59833 -0.59534 -0.58723 -0.57262 -0.56410 -0.55760 -0.53548 -0.52269 -0.51289 -0.51173 -0.49424 -0.49091 -0.48165 -0.47788 -0.47523 -0.46581 -0.45952 -0.45543 -0.44519 -0.43833 -0.43656 -0.42700 -0.42244 -0.41237 -0.41162 -0.40644 -0.39714 -0.39527 -0.39309 -0.39089 -0.38523 -0.38157 -0.37844 -0.36698 -0.36380 -0.35923 -0.35689 -0.34890 -0.34071 -0.33829 -0.32994 -0.32535 -0.32515 -0.31660 -0.31302 -0.30761 -0.30600 -0.30324 -0.29624 -0.28636 -0.27746 -0.26046 -0.24580 -0.24030 -0.23868 -0.23131 -0.22175 -0.19831 -0.17898 -0.16820</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.10312 -0.08627 -0.06578 -0.05689 -0.04144 -0.03043 -0.02099 0.00742 0.01746 0.04380 0.05281 0.05601 0.05813 0.06363 0.06698 0.07140 0.07346 0.07815 0.08572 0.09198 0.09340 0.10297 0.10516 0.11342 0.11828 0.12124 0.12521 0.12645 0.13128 0.13366 0.13868 0.14371 0.15022 0.15297 0.15621 0.16027 0.16778 0.17689 0.18230 0.18623 0.18834 0.19187 0.19489 0.19825 0.20768 0.21133 0.21890 0.22095 0.22781 0.23124 0.23340 0.23661 0.24654 0.25221 0.25373 0.25896 0.26518 0.26741 0.27680 0.27764 0.28350 0.28958 0.29024 0.29530 0.29617 0.30125 0.30326 0.31104 0.31820 0.32040 0.32552 0.32732 0.33195 0.33440 0.33703 0.34048 0.34502 0.35153 0.35879 0.36359 0.36582 0.36751 0.37636 0.37962 0.38161 0.38810 0.38863 0.39596 0.39697 0.40359 0.40791 0.40874 0.41280 0.41862 0.42148 0.43317 0.43854 0.43982 0.44848 0.45450 0.45768 0.46949 0.47687 0.48488 0.48785 0.49260 0.49401 0.51342 0.52150 0.53025 0.54118 0.55034 0.55276 0.55783 0.56010 0.56761 0.57462 0.57654 0.58595 0.58874 0.59600 0.59799 0.61103 0.61903 0.62215 0.62363 0.63550 0.64181 0.64594 0.65364 0.66098 0.66616 0.67850 0.69111 0.69395 0.70849 0.71004 0.71899 0.74852 0.75265 0.75371 0.77182 0.78210 0.78686 0.80004 0.81963 0.82331 0.82807 0.82971 0.84488 0.85542 0.87095 0.87736 0.88434 0.89467 0.89610 0.90123 0.90629 0.91742 0.92033 0.92571 0.94813 0.94944 0.95454 0.95753 0.97065 0.98312 0.99317 0.99687 0.99922 1.00919 1.01890 1.02533 1.03399 1.04952 1.05063 1.06040 1.07172 1.07332 1.11034 1.12626 1.13278 1.14875 1.16544 1.17358 1.17750 1.21408 1.23846 1.24243 1.28340 1.29269 1.30405 1.33051 1.33371 1.35562 1.39738 1.40777 1.43209 1.44501 1.47935 1.48192 1.49178 1.50364 1.52220 1.56432 1.68417 1.80959 1.84471 4.97333 5.03105 5.13451 7.27458 22.26020 22.28421 22.40153 22.41893 22.45379 22.51137 22.52527 22.52904 22.55374 22.55609 22.57519 22.61354 22.61698 22.65053 22.66330 22.66416 22.70492 22.75391 22.77552 31.46220 31.47246 31.48021 31.55217 31.57268 31.58330 41.49985 41.51205 41.52125 41.54323 52.90630 191.52929</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3572 -5.6476 0.2564</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8141</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-223.2395 -210.2692 -187.7078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.4706 -9.4150 5.5148</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.1673 -3.1970 19.3644 20.4706 -9.4150 5.5148</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">193.3451 -204.2896 -12.8189 183.6378 -342.1067 73.8242 61.8046 -65.9168 18.2244 -19.3400</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31062.8093 -4312.0791 -1042.0855 3140.2453 -239.8257 2389.0756 199.9112 259.5486 191.5063 -7126.7002 -5702.6568 -879.2058 327.3062 57.0145 635.3164</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="-6.464865"
                                 y3="3.195505"
                                 z3="-0.539113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.400636"
                                 y3="3.922322"
                                 z3="1.168713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.703569"
                                 y3="-0.931547"
                                 z3="0.177744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.498825"
                                 y3="-3.114924"
                                 z3="0.935756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.182943"
                                 y3="3.784095"
                                 z3="-1.3107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.966246"
                                 y3="3.425795"
                                 z3="-1.059048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.908298"
                                 y3="-0.188004"
                                 z3="-0.303419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="7.131174"
                                 y3="0.032389"
                                 z3="0.778076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.906406"
                                 y3="-0.363446"
                                 z3="-1.635768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.823953"
                                 y3="-0.700247"
                                 z3="-2.625138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="8.975426"
                                 y3="-0.499849"
                                 z3="-0.569058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.279766"
                                 y3="-0.83716"
                                 z3="0.339271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.727241"
                                 y3="0.460485"
                                 z3="0.842597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.64299"
                                 y3="2.005677"
                                 z3="0.690154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.14894"
                                 y3="0.011043"
                                 z3="2.197859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.488987"
                                 y3="-0.395079"
                                 z3="-0.187975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.575104"
                                 y3="-0.401615"
                                 z3="-1.505169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.622374"
                                 y3="-0.248899"
                                 z3="-0.422925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.983183"
                                 y3="-1.668381"
                                 z3="0.172872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.570344"
                                 y3="0.664034"
                                 z3="-0.429768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.595303"
                                 y3="-1.890961"
                                 z3="0.304729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.18422"
                                 y3="0.456982"
                                 z3="-0.299598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.700373"
                                 y3="-0.819719"
                                 z3="0.070524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.272592"
                                 y3="-2.226597"
                                 z3="0.563483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.622534"
                                 y3="-0.393113"
                                 z3="0.314517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.801648"
                                 y3="-2.105247"
                                 z3="0.631666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.182099"
                                 y3="1.408092"
                                 z3="-0.059204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.855431"
                                 y3="0.964039"
                                 z3="-0.033229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.727058"
                                 y3="-1.238466"
                                 z3="0.621947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.303146"
                                 y3="0.616451"
                                 z3="0.232541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.041958"
                                 y3="-0.730538"
                                 z3="0.574079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.284362"
                                 y3="2.47569"
                                 z3="1.455588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.012522"
                                 y3="2.312284"
                                 z3="-0.304668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.608673"
                                 y3="2.371759"
                                 z3="0.827436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.780804"
                                 y3="0.444947"
                                 z3="2.989946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.108403"
                                 y3="0.349907"
                                 z3="2.343211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.195933"
                                 y3="-1.087162"
                                 z3="2.290744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.690276"
                                 y3="-2.484166"
                                 z3="0.353764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.950485"
                                 y3="1.648264"
                                 z3="-0.72146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.236617"
                                 y3="-2.884666"
                                 z3="0.588493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.472441"
                                 y3="1.268117"
                                 z3="-0.481315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.338665"
                                 y3="-0.917548"
                                 z3="-3.474633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.809004"
                                 y3="-0.654751"
                                 z3="-2.624462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.582689"
                                 y3="-0.430725"
                                 z3="0.241997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.324021"
                                 y3="-0.795814"
                                 z3="-1.475472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.90381"
                                 y3="-2.54221"
                                 z3="1.55891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.018562"
                                 y3="-3.009345"
                                 z3="-0.177465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.539785"
                                 y3="-0.158359"
                                 z3="0.116354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.034068"
                                 y3="1.644373"
                                 z3="-0.285253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.53683"
                                 y3="-2.279985"
                                 z3="0.888405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.317898"
                                 y3="1.021382"
                                 z3="0.188101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.879643"
                                 y3="-1.394009"
                                 z3="0.810261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H21FN6O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.3045031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21FN6O4S/c1-19(2)25-17(21)24-18(22)26(19)13-6-8-14(9-7-13)30-11-16(27)23-12-4-3-5-15(10-12)31(20,28)29/h3-10,23H,11,21-22H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,31,29,30,19,20,21,22,28,24,25,16,23,27,26,18,17,13,2,11,10,12,9,8,7,4,5,6,3,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:52SFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;s7s8;s13;s13;s7;s7s9s10;s8s9s11;s16;s16;s19;s20;s3s21s22;s3;s12;s4s12s24;s1;s25s27;s25;s27;s29s30;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s10;s10;s11;s11;s24;s24;s12;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2869586 0.0372252 0.0346635</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= 331 331 331 331 331 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="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= 27028 NPrTT= 138263 LenC2= 18232 LenP2D= 54888.</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= 360 RedAO= T EigKep= 5.66D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 332 332 332 332 332 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">-1860.89231099437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.06606588437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173754890007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.05780799403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008257890342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.71326997328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.344538020750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.71332246578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052492500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.09421431413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.619108151652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.05280460745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.958590293323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.16532206785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">68.887482539607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.27515694395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-69.109834876099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.35388541810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.078728474153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.54758859850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193703180406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.76026179784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212673199336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.78391515780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023653359964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79525467652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011339518721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79637129720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001116620672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79654795382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176656624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79656112185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013168030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79657422919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013107343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79659341435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019185156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79661256956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019155209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79661469470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002125146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79661537909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000684387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79661540808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79661541662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79661541713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79661541717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.79661541726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</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">-1861.79661542</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.856277597254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.042690777000e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.677698779913e+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=      411774 IEndB=      411774 NGot=   402653184 MDV=   402388011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402388011 LenY=   402257970</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.33971240e-01 -2.22194586e+00 1.00884041e-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 9 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018710975 -0.099976384 0.018909078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001220782 0.056783575 0.132636367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009285420 0.000800729 0.001009637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038786846 -0.056315903 0.017130783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.157633132 0.078726641 -0.093290800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.186058543 0.022362519 -0.073133537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002049274 -0.014370334 -0.012159247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007333723 0.002592695 0.000019009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004468034 0.000148141 0.001000073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005580869 0.014301506 0.006319023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011089661 -0.008790686 0.003716495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005877211 0.006152925 -0.001403890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005583749 -0.003259578 -0.009918736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004933150 0.008383063 0.005753650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907064 0.000590863 0.008336505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017152081 0.004086461 -0.003543355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005606429 0.000817551 0.004413552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011445097 0.000778548 -0.004146391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005778759 -0.003976218 0.000270360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003431836 0.006677814 -0.002307066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445681 -0.006242545 0.001881878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000652953 -0.000346564 0.000180960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004402687 0.014499461 -0.004616972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000847387 0.005753205 -0.002710256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018109229 -0.004693778 -0.000245656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034171408 0.047317858 -0.014123914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012117808 -0.052493967 0.012941506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010010403 0.003824880 -0.000979329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357326 -0.016558777 0.004741807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020164730 0.002843613 0.001175968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006942234 0.000255909 -0.000130096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001671815 -0.001113685 0.002920873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001527527 -0.000658163 -0.005806876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007666466 -0.000901562 0.002315274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001793833 0.003361997 -0.000330009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007206347 0.001176094 0.000662409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002041037 -0.004895190 -0.003451628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001507123 0.000185465 -0.000187303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001674263 -0.000140498 -0.000606636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002260981 -0.004474547 0.001500669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003184119 0.001390894 -0.000452837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007873333 -0.001746449 0.002093582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011854096 -0.000700907 0.003548671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509018 0.007099476 0.007481876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000428652 -0.003262305 -0.009841636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002771195 -0.003337236 0.000113157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003231088 -0.002725673 0.002945153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988844 -0.008321299 0.001850789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228763 0.000764819 -0.000337506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484432 0.006649312 -0.001797273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000471032 0.001439216 -0.000552238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189997 -0.000462982 0.000204083</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.186058543</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028633296</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90752673365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754526127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018527628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754504414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000217137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754531636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754538596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754540596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754541048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754541082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754541089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754541088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1861.90754541</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.854051029912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.032304795069e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.627639079933e+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=      411774 IEndB=      411774 NGot=   402653184 MDV=   402388011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402388011 LenY=   402257970</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="360">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="360">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="360">-88.345656 -24.262279 -18.838730 -18.816297 -18.815821 -18.778648 -14.079297 -14.031577 -14.021255 -13.991025 -13.966801 -13.948269 -10.047916 -10.011912 -10.005438 -10.002421 -10.001971 -9.997655 -9.977028 -9.973095 -9.967106 -9.966646 -9.960170 -9.954771 -9.947591 -9.941206 -9.938265 -9.937857 -9.937604 -9.879632 -9.878175 -7.936368 -5.956251 -5.954784 -5.953441 -1.065021 -1.016002 -1.001641 -0.990162 -0.934627 -0.928152 -0.906408 -0.862902 -0.840709 -0.833424 -0.806393 -0.782131 -0.773697 -0.753060 -0.741118 -0.719159 -0.710481 -0.686578 -0.674093 -0.667489 -0.624510 -0.618024 -0.602474 -0.595676 -0.588639 -0.567188 -0.556402 -0.547853 -0.538559 -0.523254 -0.516437 -0.500544 -0.494467 -0.487164 -0.480381 -0.475200 -0.470001 -0.464533 -0.461222 -0.456843 -0.442844 -0.435865 -0.435083 -0.431709 -0.424378 -0.412258 -0.409437 -0.405943 -0.397479 -0.393044 -0.390237 -0.383023 -0.381574 -0.376061 -0.365723 -0.363628 -0.359504 -0.350335 -0.338647 -0.332302 -0.330548 -0.328468 -0.327591 -0.322804 -0.317725 -0.312709 -0.310563 -0.305772 -0.303139 -0.293313 -0.287385 -0.280539 -0.278929 -0.261345 -0.246452 -0.244358 -0.243099 -0.234032 -0.220205 -0.195778 -0.177294 -0.165871 -0.158082 -0.111717 -0.095786 -0.072209 -0.068950 -0.064229 -0.039512 -0.021306 -0.020430 -0.005246 0.006455 0.047888 0.052017 0.056351 0.059165 0.061823 0.062967 0.066298 0.083072 0.086857 0.090866 0.100485 0.103132 0.109185 0.112684 0.117975 0.120402 0.124424 0.125446 0.130040 0.131768 0.135185 0.136541 0.146319 0.154226 0.156832 0.159486 0.167632 0.177764 0.179867 0.181895 0.188482 0.193140 0.193489 0.203756 0.210238 0.212823 0.216529 0.217576 0.223809 0.231904 0.235510 0.243852 0.246157 0.250900 0.255330 0.258661 0.263676 0.270417 0.272505 0.273338 0.277549 0.280524 0.291904 0.295062 0.299702 0.305478 0.307257 0.311941 0.315534 0.318670 0.320117 0.325191 0.329585 0.332432 0.337435 0.340167 0.343777 0.350781 0.360673 0.362767 0.367282 0.373171 0.373926 0.376715 0.378033 0.384430 0.390369 0.392269 0.397521 0.402103 0.407541 0.410858 0.419196 0.420707 0.430375 0.430954 0.434310 0.438716 0.443037 0.450606 0.462276 0.472696 0.475699 0.483997 0.490443 0.495871 0.500315 0.506101 0.509720 0.519246 0.532233 0.549070 0.550224 0.556177 0.564042 0.564791 0.569987 0.574830 0.581587 0.590170 0.594025 0.598681 0.603942 0.607354 0.616392 0.625562 0.630216 0.635298 0.645364 0.657940 0.683064 0.690242 0.697458 0.701083 0.708142 0.722743 0.739374 0.741768 0.743649 0.753670 0.767356 0.769847 0.785949 0.800341 0.803458 0.814034 0.825854 0.833717 0.848952 0.861556 0.868688 0.874900 0.878704 0.888993 0.896579 0.902160 0.905193 0.913302 0.919397 0.933166 0.938159 0.945466 0.950492 0.958510 0.962041 0.971362 0.981075 0.985741 0.993093 1.005016 1.018878 1.025848 1.031735 1.045111 1.049745 1.058241 1.078531 1.099288 1.117734 1.139413 1.151451 1.157862 1.160300 1.169028 1.183881 1.207939 1.235945 1.245054 1.263725 1.277710 1.297863 1.321180 1.326152 1.348006 1.353242 1.376873 1.393981 1.405860 1.417086 1.432479 1.484439 1.507727 1.514544 1.567776 1.669253 1.721873 1.788748 4.969419 5.021277 5.059354 7.256033 22.245502 22.280160 22.394746 22.423129 22.471172 22.501958 22.508602 22.516961 22.546779 22.558407 22.564912 22.599452 22.601116 22.648142 22.649800 22.656205 22.684736 22.728557 22.755483 31.464136 31.466465 31.484282 31.565259 31.586529 31.591229 41.388605 41.395789 41.510807 41.531450 52.846971 191.484029</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="360">121.098301 37.171905 29.116161 29.117777 29.117870 29.117230 22.043983 22.045374 22.045675 22.046233 22.046032 22.046336 15.956601 15.958786 15.956846 15.957140 15.956750 15.952798 15.958699 15.962399 15.956094 15.953162 15.954613 15.955475 15.954303 15.954375 15.954103 15.954495 15.954177 15.955624 15.955060 18.407601 17.469256 17.476856 17.477270 3.338435 2.471208 3.189044 2.524335 2.881922 1.796317 2.103557 1.883892 1.874951 1.630079 1.651252 1.942534 1.999438 1.862236 1.714330 1.714463 1.680665 1.694875 1.801255 2.432092 1.674064 1.373502 1.669160 1.783822 1.507613 1.713959 1.574428 1.998630 1.453604 1.276436 1.620504 1.517126 1.495002 1.628256 2.060799 1.134652 2.054535 1.621313 1.612154 1.748365 1.688481 1.454948 1.797416 1.686692 1.426644 1.281905 1.213528 1.742100 1.274910 1.813279 1.343299 1.568123 1.244180 1.692977 1.483009 1.254241 1.686136 1.271505 1.115660 2.959355 1.379799 2.477579 1.652239 1.864985 2.054097 2.059898 1.321372 1.703349 1.265179 2.167199 2.367224 2.494955 1.429632 1.143658 2.420200 1.849335 1.675887 1.727559 1.807858 1.792788 1.870425 1.791743 3.519542 2.470258 1.709737 1.473430 2.193068 1.678250 2.153077 1.990554 2.922222 3.026727 2.178667 1.466727 1.443838 1.717913 1.837973 1.783212 1.489007 1.759916 1.414119 1.446015 1.668429 1.323173 1.559921 1.326882 1.348362 1.499137 1.408071 1.368924 1.346960 1.446150 1.637894 1.473346 1.370054 1.456619 1.658080 1.524087 1.935622 1.772373 1.381897 1.488981 1.229809 1.476631 1.498745 1.643550 1.464671 1.395403 1.537197 1.646080 1.577144 1.227626 1.190037 1.480467 1.562968 1.702150 1.464587 1.685104 1.452445 1.535393 1.794663 1.512812 1.606448 1.470540 1.291579 1.431538 1.525712 1.625334 1.529692 1.970069 1.811884 1.876601 1.831082 1.669860 1.563765 1.645916 1.812663 1.690214 1.812741 1.668411 1.936002 1.599615 1.935642 1.827984 2.152804 2.167915 2.091229 1.834629 2.209812 2.190605 1.982504 1.948464 2.189072 2.309819 2.404669 2.188631 2.119570 2.300694 1.587467 1.848758 2.377962 2.235565 1.760591 2.288319 2.522755 3.015654 2.490133 2.482104 2.452656 2.169738 2.778032 2.100037 2.584497 2.513475 2.204461 2.224281 2.195048 2.263482 2.299853 2.343533 3.092780 2.582026 2.184355 2.412981 2.752169 2.592890 2.234683 2.151228 2.450096 2.279716 2.320187 2.638755 2.214560 2.462253 2.232030 2.538269 2.150166 2.183604 2.414554 2.467987 2.612441 2.527584 2.710097 2.454175 2.623356 2.758962 2.687848 2.640546 2.759996 2.753870 2.772861 2.790462 2.647924 2.820351 2.815922 2.673994 2.844285 2.895468 3.206894 3.122626 3.038438 2.991276 2.902392 2.985212 3.023031 2.941828 3.147148 3.026120 2.919611 2.836526 2.835837 3.020732 2.987584 2.969949 2.998066 2.951145 2.978571 2.583706 2.959161 2.766376 2.643650 2.704336 2.927277 2.738151 2.704257 2.602329 2.637090 2.658708 2.659866 2.906949 2.752173 2.966165 2.869317 2.792068 3.017857 3.397541 3.655331 4.916720 3.059396 4.035735 3.821740 3.637878 3.405939 3.375696 3.725232 4.059859 4.273820 5.056649 5.693055 5.383860 13.792323 13.871840 13.883186 29.696465 57.408261 57.406583 57.409707 57.396269 57.400193 57.408137 57.405985 57.406559 57.409093 57.409474 57.389397 57.394510 57.392856 57.396669 57.378660 57.399071 57.398228 57.383690 57.384208 80.072416 80.071164 80.073116 80.071572 80.070743 80.071599 105.854432 105.854415 105.843769 105.841969 135.458333 495.289278</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.854051029912D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18078.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T17:21:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">S F O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        y3="-0.3634462"
                        z3="-1.63576805"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.8239534"
                        y3="-0.70024731"
                        z3="-2.62513772"/>
                  <atom elementType="N"
                        id="a11"
                        x3="8.97542574"
                        y3="-0.49984934"
                        z3="-0.5690581"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.27976592"
                        y3="-0.8371597"
                        z3="0.3392711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.72724055"
                        y3="0.46048506"
                        z3="0.84259664"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.64299048"
                        y3="2.00567659"
                        z3="0.69015427"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.14894"
                        y3="0.0110434"
                        z3="2.19785891"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.48898708"
                        y3="-0.39507866"
                        z3="-0.18797477"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.57510377"
                        y3="-0.40161534"
                        z3="-1.5051687"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.62237367"
                        y3="-0.24889867"
                        z3="-0.42292533"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9831826"
                        y3="-1.66838068"
                        z3="0.1728717"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.57034411"
                        y3="0.66403381"
                        z3="-0.42976835"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.59530251"
                        y3="-1.89096063"
                        z3="0.30472866"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.18421964"
                        y3="0.45698165"
                        z3="-0.29959806"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.70037252"
                        y3="-0.81971914"
                        z3="0.07052395"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.27259228"
                        y3="-2.22659712"
                        z3="0.56348257"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.62253417"
                        y3="-0.39311293"
                        z3="0.31451706"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.80164796"
                        y3="-2.10524723"
                        z3="0.63166556"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.18209867"
                        y3="1.40809169"
                        z3="-0.05920411"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.85543127"
                        y3="0.96403892"
                        z3="-0.03322911"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.72705792"
                        y3="-1.23846641"
                        z3="0.62194746"/>
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                        id="a30"
                        x3="-7.30314604"
                        y3="0.61645103"
                        z3="0.23254144"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.04195784"
                        y3="-0.73053787"
                        z3="0.57407904"/>
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                        id="a32"
                        x3="6.2843622"
                        y3="2.47568955"
                        z3="1.45558766"/>
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                        id="a33"
                        x3="6.01252201"
                        y3="2.31228411"
                        z3="-0.30466756"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.60867319"
                        y3="2.3717592"
                        z3="0.82743602"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7808039"
                        y3="0.44494656"
                        z3="2.98994635"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.10840311"
                        y3="0.34990726"
                        z3="2.3432108"/>
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                        id="a37"
                        x3="5.19593346"
                        y3="-1.08716172"
                        z3="2.29074375"/>
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                        id="a38"
                        x3="3.69027647"
                        y3="-2.48416599"
                        z3="0.35376373"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.95048474"
                        y3="1.64826448"
                        z3="-0.72145967"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.23661731"
                        y3="-2.88466629"
                        z3="0.58849321"/>
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                        id="a41"
                        x3="0.47244075"
                        y3="1.26811679"
                        z3="-0.48131484"/>
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                        id="a42"
                        x3="5.33866454"
                        y3="-0.91754812"
                        z3="-3.4746332"/>
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                        id="a43"
                        x3="3.80900366"
                        y3="-0.65475099"
                        z3="-2.62446188"/>
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                        id="a44"
                        x3="9.58268899"
                        y3="-0.43072489"
                        z3="0.24199696"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.3240214"
                        y3="-0.79581374"
                        z3="-1.47547176"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.90380976"
                        y3="-2.54221015"
                        z3="1.55891011"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.01856217"
                        y3="-3.00934468"
                        z3="-0.17746458"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.5397852"
                        y3="-0.15835886"
                        z3="0.11635415"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.03406806"
                        y3="1.64437349"
                        z3="-0.28525276"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.53682971"
                        y3="-2.27998491"
                        z3="0.88840536"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.31789762"
                        y3="1.02138212"
                        z3="0.18810136"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.87964258"
                        y3="-1.39400856"
                        z3="0.81026083"/>
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               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.3045031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21FN6O4S/c1-19(2)25-17(21)24-18(22)26(19)13-6-8-14(9-7-13)30-11-16(27)23-12-4-3-5-15(10-12)31(20,28)29/h3-10,23H,11,21-22H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,31,29,30,19,20,21,22,28,24,25,16,23,27,26,18,17,13,2,11,10,12,9,8,7,4,5,6,3,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:52SFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;s7s8;s13;s13;s7;s7s9s10;s8s9s11;s16;s16;s19;s20;s3s21s22;s3;s12;s4s12s24;s1;s25s27;s25;s27;s29s30;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s10;s10;s11;s11;s24;s24;s12;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</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(C19H21FN6O4S)]</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="-6.46487"
                        y3="3.19551"
                        z3="-0.53911"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.40064"
                        y3="3.92232"
                        z3="1.16871"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.70357"
                        y3="-0.93155"
                        z3="0.17774"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.49883"
                        y3="-3.11492"
                        z3="0.93576"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.18294"
                        y3="3.7841"
                        z3="-1.3107"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.96625"
                        y3="3.42579"
                        z3="-1.05905"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.9083"
                        y3="-0.1880"
                        z3="-0.30342"/>
                  <atom elementType="N"
                        id="a8"
                        x3="7.13117"
                        y3="0.03239"
                        z3="0.77808"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.90641"
                        y3="-0.36345"
                        z3="-1.63577"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.82395"
                        y3="-0.70025"
                        z3="-2.62514"/>
                  <atom elementType="N"
                        id="a11"
                        x3="8.97543"
                        y3="-0.49985"
                        z3="-0.56906"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.27977"
                        y3="-0.83716"
                        z3="0.33927"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.72724"
                        y3="0.46049"
                        z3="0.8426"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.64299"
                        y3="2.00568"
                        z3="0.69015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.14894"
                        y3="0.01104"
                        z3="2.19786"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.48899"
                        y3="-0.39508"
                        z3="-0.18798"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.5751"
                        y3="-0.40162"
                        z3="-1.50517"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.62237"
                        y3="-0.2489"
                        z3="-0.42293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.98318"
                        y3="-1.66838"
                        z3="0.17287"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.57034"
                        y3="0.66403"
                        z3="-0.42977"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.5953"
                        y3="-1.89096"
                        z3="0.30473"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.18422"
                        y3="0.45698"
                        z3="-0.2996"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.70037"
                        y3="-0.81972"
                        z3="0.07052"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.27259"
                        y3="-2.2266"
                        z3="0.56348"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.62253"
                        y3="-0.39311"
                        z3="0.31452"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.80165"
                        y3="-2.10525"
                        z3="0.63167"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.1821"
                        y3="1.40809"
                        z3="-0.0592"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.85543"
                        y3="0.96404"
                        z3="-0.03323"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.72706"
                        y3="-1.23847"
                        z3="0.62195"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.30315"
                        y3="0.61645"
                        z3="0.23254"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.04196"
                        y3="-0.73054"
                        z3="0.57408"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.28436"
                        y3="2.47569"
                        z3="1.45559"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.01252"
                        y3="2.31228"
                        z3="-0.30467"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.60867"
                        y3="2.37176"
                        z3="0.82744"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7808"
                        y3="0.44495"
                        z3="2.98995"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.1084"
                        y3="0.34991"
                        z3="2.34321"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.19593"
                        y3="-1.08716"
                        z3="2.29074"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.69028"
                        y3="-2.48417"
                        z3="0.35376"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.95049"
                        y3="1.64826"
                        z3="-0.72146"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.23662"
                        y3="-2.88467"
                        z3="0.58849"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.47244"
                        y3="1.26812"
                        z3="-0.48132"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.33866"
                        y3="-0.91755"
                        z3="-3.47463"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.8090"
                        y3="-0.65475"
                        z3="-2.62446"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.58269"
                        y3="-0.43073"
                        z3="0.2420"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.32402"
                        y3="-0.79581"
                        z3="-1.47547"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.90381"
                        y3="-2.54221"
                        z3="1.55891"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.01856"
                        y3="-3.00935"
                        z3="-0.17747"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.53979"
                        y3="-0.15836"
                        z3="0.11635"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.03407"
                        y3="1.64437"
                        z3="-0.28525"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.53683"
                        y3="-2.27998"
                        z3="0.88841"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.3179"
                        y3="1.02138"
                        z3="0.1881"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.87964"
                        y3="-1.39401"
                        z3="0.81026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <formula concise="C19H21FN6O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.3045031999997</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/C19H21FN6O4S/c1-19(2)25-17(21)24-18(22)26(19)13-6-8-14(9-7-13)30-11-16(27)23-12-4-3-5-15(10-12)31(20,28)29/h3-10,23H,11,21-22H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,31,29,30,19,20,21,22,28,24,25,16,23,27,26,18,17,13,2,11,10,12,9,8,7,4,5,6,3,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:52SFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;s7s8;s13;s13;s7;s7s9s10;s8s9s11;s16;s16;s19;s20;s3s21s22;s3;s12;s4s12s24;s1;s25s27;s25;s27;s29s30;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s10;s10;s11;s11;s24;s24;s12;s28;s29;s30;s31;/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-8917.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=000273206-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273206</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 19 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 1 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000191 0.000037 0.056805 0.020786</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">-4.117603e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2979.4502356598</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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">C19H21FN6O4S</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="6.618462"
                                 y3="-2.173531"
                                 z3="-0.237713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.684058"
                                 y3="-2.5702"
                                 z3="1.575408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.371753"
                                 y3="1.243804"
                                 z3="-0.039154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.863857"
                                 y3="3.869525"
                                 z3="0.184863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.412438"
                                 y3="-3.055018"
                                 z3="-0.832351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.127113"
                                 y3="-2.303161"
                                 z3="-0.771265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.098427"
                                 y3="-0.287796"
                                 z3="-0.132691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-7.251182"
                                 y3="-0.584318"
                                 z3="1.066102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-7.126739"
                                 y3="-0.621566"
                                 z3="-1.386851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.12695"
                                 y3="-0.212382"
                                 z3="-2.510376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-9.175012"
                                 y3="-0.553667"
                                 z3="-0.274516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.940028"
                                 y3="1.511412"
                                 z3="0.025198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.801666"
                                 y3="-0.809742"
                                 z3="1.146991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.514528"
                                 y3="-2.332498"
                                 z3="1.276298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.263258"
                                 y3="-0.044551"
                                 z3="2.370823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.717611"
                                 y3="0.116925"
                                 z3="-0.118651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.810266"
                                 y3="-0.389774"
                                 z3="-1.323215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.798053"
                                 y3="-0.59779"
                                 z3="-0.143673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.379837"
                                 y3="1.489274"
                                 z3="-0.019082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.670361"
                                 y3="-0.842442"
                                 z3="-0.202159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.031928"
                                 y3="1.908149"
                                 z3="0.009603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.322148"
                                 y3="-0.439231"
                                 z3="-0.172214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.006411"
                                 y3="0.935356"
                                 z3="-0.063207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.769729"
                                 y3="2.650073"
                                 z3="0.078147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.329393"
                                 y3="1.245933"
                                 z3="0.023971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.302294"
                                 y3="2.740098"
                                 z3="0.101098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.108405"
                                 y3="-0.378975"
                                 z3="-0.081108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.735015"
                                 y3="-0.111203"
                                 z3="-0.07938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.316602"
                                 y3="2.268006"
                                 z3="0.123438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.11887"
                                 y3="0.589961"
                                 z3="0.012064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.686458"
                                 y3="1.932421"
                                 z3="0.112403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.072827"
                                 y3="-2.7291"
                                 z3="2.141843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.858394"
                                 y3="-2.864458"
                                 z3="0.371308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.438166"
                                 y3="-2.531161"
                                 z3="1.433313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.816461"
                                 y3="-0.399782"
                                 z3="3.255529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.184219"
                                 y3="-0.214399"
                                 z3="2.530515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.454856"
                                 y3="1.036464"
                                 z3="2.26318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.186094"
                                 y3="2.227292"
                                 z3="0.039964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.920958"
                                 y3="-1.904236"
                                 z3="-0.292131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.804005"
                                 y3="2.974946"
                                 z3="0.090984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.511885"
                                 y3="-1.172275"
                                 z3="-0.233125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.68196"
                                 y3="-0.225432"
                                 z3="-3.362187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.115194"
                                 y3="-0.126823"
                                 z3="-2.545341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.752237"
                                 y3="-0.54691"
                                 z3="0.561021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-9.577008"
                                 y3="-0.479511"
                                 z3="-1.203816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.380845"
                                 y3="3.096536"
                                 z3="1.014056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.39948"
                                 y3="3.241395"
                                 z3="-0.781786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.293354"
                                 y3="0.71397"
                                 z3="-0.037519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.007361"
                                 y3="-0.925987"
                                 z3="-0.16688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.993918"
                                 y3="3.307967"
                                 z3="0.202845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.177623"
                                 y3="0.316967"
                                 z3="-0.001449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.43224"
                                 y3="2.729903"
                                 z3="0.186721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H21FN6O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.3045031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21FN6O4S/c1-19(2)25-17(21)24-18(22)26(19)13-6-8-14(9-7-13)30-11-16(27)23-12-4-3-5-15(10-12)31(20,28)29/h3-10,23H,11,21-22H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,31,29,30,19,20,21,22,28,24,25,16,23,27,26,18,17,13,2,11,10,12,9,8,7,4,5,6,3,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:52SFOO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;;;;s7s8;s13;s13;s7;s7s9s10;s8s9s11;s16;s16;s19;s20;s3s21s22;s3;s12;s4s12s24;s1;s25s27;s25;s27;s29s30;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s10;s10;s11;s11;s24;s24;s12;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2869586 0.0372252 0.0346635</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= 27028 NPrTT= 138263 LenC2= 18232 LenP2D= 54888.</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= 360 RedAO= T EigKep= 5.66D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 332 332 332 332 332 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">-1860.95474991701</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.99072811471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035978197698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1833.02596395332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">27.964764161391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.53053513282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-27.504571179506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.57220262509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.958332507730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.82368834287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.251485717781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.69236296361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.131325379267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.89206548964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199702526030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90476452108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012699031438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90671030978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001945788702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90722164779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000511338013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90754651448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000324866694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90756586902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019354538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90746490281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000100966216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90730699901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000157903794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90750503244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198033424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90750908997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004057532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90751484157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005751604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90751594428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001102706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90751655842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000614144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90751663437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90751663963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90751664031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90751664038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1861.90751664041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1861.90751664</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.854051164830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.032304849658e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.627639579454e+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=      412366 IEndB=      412366 NGot=   402653184 MDV=   402387419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402387419 LenY=   402257378</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= 402652300 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 550000000 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= 2.84D-14 1.00D-09 XBig12= 9.56D+02 1.18D+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= 2.84D-14 1.00D-09 XBig12= 5.86D+02 5.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.11D+00 4.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 1.83D-03 1.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">127 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 7.69D-07 7.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.25D-11 6.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.78D-15 1.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 777 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 311.55 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">461.245 4.962 282.895 0.988 5.798 190.505</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">804.229 20.929 575.831 2.763 26.380 375.947</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">PT10803.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T18:07:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-88.34566 -24.26227 -18.83872 -18.81630 -18.81582 -18.77864 -14.07929 -14.03157 -14.02125 -13.99101 -13.96680 -13.94826 -10.04791 -10.01192 -10.00543 -10.00242 -10.00197 -9.99765 -9.97702 -9.97310 -9.96710 -9.96664 -9.96017 -9.95477 -9.94759 -9.94120 -9.93826 -9.93785 -9.93761 -9.87964 -9.87817 -7.93637 -5.95626 -5.95479 -5.95345 -1.06502 -1.01600 -1.00164 -0.99016 -0.93463 -0.92815 -0.90640 -0.86290 -0.84071 -0.83343 -0.80639 -0.78213 -0.77369 -0.75306 -0.74112 -0.71916 -0.71048 -0.68658 -0.67409 -0.66749 -0.62451 -0.61803 -0.60247 -0.59567 -0.58864 -0.56719 -0.55640 -0.54785 -0.53856 -0.52325 -0.51643 -0.50054 -0.49446 -0.48716 -0.48038 -0.47520 -0.47000 -0.46453 -0.46122 -0.45684 -0.44284 -0.43586 -0.43508 -0.43171 -0.42438 -0.41225 -0.40944 -0.40594 -0.39748 -0.39304 -0.39024 -0.38302 -0.38157 -0.37606 -0.36572 -0.36362 -0.35950 -0.35034 -0.33865 -0.33230 -0.33055 -0.32846 -0.32759 -0.32280 -0.31772 -0.31271 -0.31055 -0.30577 -0.30314 -0.29331 -0.28739 -0.28054 -0.27892 -0.26134 -0.24644 -0.24436 -0.24310 -0.23403 -0.22020 -0.19577 -0.17729 -0.16586</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.15808 -0.11172 -0.09578 -0.07221 -0.06895 -0.06423 -0.03951 -0.02131 -0.02043 -0.00525 0.00647 0.04788 0.05202 0.05635 0.05917 0.06183 0.06297 0.06630 0.08307 0.08687 0.09087 0.10048 0.10314 0.10919 0.11268 0.11797 0.12042 0.12443 0.12545 0.13005 0.13177 0.13520 0.13655 0.14632 0.15423 0.15684 0.15949 0.16764 0.17777 0.17987 0.18191 0.18849 0.19314 0.19347 0.20376 0.21024 0.21285 0.21653 0.21759 0.22386 0.23195 0.23552 0.24389 0.24616 0.25091 0.25536 0.25869 0.26370 0.27044 0.27253 0.27335 0.27758 0.28055 0.29190 0.29507 0.29970 0.30551 0.30727 0.31194 0.31555 0.31867 0.32014 0.32521 0.32959 0.33243 0.33744 0.34018 0.34381 0.35079 0.36069 0.36280 0.36727 0.37319 0.37393 0.37673 0.37803 0.38445 0.39041 0.39229 0.39756 0.40213 0.40755 0.41086 0.41922 0.42073 0.43040 0.43095 0.43433 0.43873 0.44305 0.45062 0.46229 0.47271 0.47572 0.48402 0.49046 0.49589 0.50031 0.50610 0.50972 0.51924 0.53224 0.54907 0.55020 0.55616 0.56404 0.56477 0.56998 0.57482 0.58159 0.59011 0.59402 0.59868 0.60396 0.60740 0.61639 0.62559 0.63021 0.63531 0.64538 0.65797 0.68307 0.69025 0.69746 0.70110 0.70817 0.72275 0.73942 0.74179 0.74369 0.75369 0.76734 0.76986 0.78596 0.80034 0.80347 0.81402 0.82587 0.83371 0.84894 0.86155 0.86869 0.87490 0.87873 0.88900 0.89658 0.90217 0.90519 0.91329 0.91940 0.93317 0.93816 0.94547 0.95049 0.95851 0.96205 0.97136 0.98108 0.98576 0.99310 1.00501 1.01889 1.02585 1.03175 1.04510 1.04976 1.05825 1.07854 1.09928 1.11773 1.13942 1.15145 1.15787 1.16031 1.16903 1.18387 1.20794 1.23594 1.24505 1.26374 1.27771 1.29786 1.32118 1.32616 1.34804 1.35323 1.37688 1.39399 1.40591 1.41711 1.43249 1.48444 1.50771 1.51452 1.56781 1.66925 1.72185 1.78874 4.96943 5.02132 5.05932 7.25603 22.24550 22.28016 22.39475 22.42313 22.47118 22.50196 22.50861 22.51696 22.54678 22.55841 22.56492 22.59946 22.60112 22.64814 22.64980 22.65620 22.68474 22.72856 22.75549 31.46414 31.46647 31.48430 31.56526 31.58653 31.59123 41.38860 41.39579 41.51081 41.53146 52.84697 191.48402</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 F O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">1.083409 -0.343310 -0.336894 -0.235233 -0.482398 -0.473426 -0.312962 -0.095057 -0.172940 -0.633188 -0.613956 -0.458794 0.188271 -0.684745 -0.705125 0.322375 0.228316 -0.022027 -0.354246 -0.306966 -0.342354 -0.389202 0.416091 -0.387437 0.543632 0.125601 -0.049320 -0.451732 -0.339841 -0.254589 -0.186614 0.238109 0.232610 0.206468 0.243329 0.204065 0.227589 0.262754 0.262778 0.255238 0.250778 0.335388 0.337679 0.316686 0.320808 0.255481 0.253589 0.374459 0.286442 0.319668 0.290403 0.250338</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S F O O O O N N N N N N 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="31">1.083409 -0.343310 -0.336894 -0.235233 -0.482398 -0.473426 -0.312962 -0.095057 -0.172940 0.039879 0.023538 -0.084336 0.188271 -0.007557 -0.030142 0.322375 0.228316 -0.022027 -0.091492 -0.044188 -0.087116 -0.138424 0.416091 0.121633 0.543632 0.125601 -0.049320 -0.165290 -0.020174 0.035814 0.063724</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">-8.03352878e-01 1.97062960e+00 -8.23023484e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.61245211e+02 4.96152432e+00 2.82894848e+02 9.88023400e-01 5.79765218e+00 1.90504999e+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">-4.2148 -1.3711 -0.0018 -0.0013 -0.0005 3.2957 10.0776 12.7642 17.1872</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>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">8.3068 4.9633 5.7237 8.3816 6.1717 5.5863 4.7872 7.1232 5.9413 6.1364 6.8967 8.8069 4.4921 5.1005 2.6440 6.7292 5.7322 5.7535 9.6976 1.1628 7.8441 4.7496 6.7706 4.1021 1.0378 3.6141 2.8552 8.2043 2.8825 12.5259 3.7647 1.3522 1.3605 3.6781 2.8609 4.9961 5.2544 3.0040 7.9626 4.0110 4.3847 2.3408 2.3609 5.2979 1.1680 1.5041 5.1375 7.0237 4.2984 2.8864 6.9128 3.8149 4.9871 6.8396 6.4862 6.2942 6.3743 2.4962 5.5927 5.5925 6.8438 1.1572 1.3189 3.7102 5.3395 1.3291 1.7041 8.1039 10.2746 2.8464 1.5246 1.5842 4.5239 1.3602 1.6938 4.3548 1.7620 1.3473 5.3779 1.3423 15.0436 6.8651 2.5191 1.8372 1.3455 3.5174 2.1931 1.5557 1.9458 1.3129 2.2262 2.0424 1.1997 1.0915 3.4446 1.0727 2.9982 3.5422 4.3313 1.6024 4.3303 1.3564 1.5421 1.5775 3.5841 1.2403 4.7457 1.2714 4.0665 3.5865 3.6078 4.0949 1.0531 1.1180 1.0979 1.0687 1.0674 2.5188 2.4929 2.5773 2.5502 1.7212 4.4711 7.2895 2.4693 3.6933 2.7434 5.8515 6.4293 1.0347 1.0556 1.0356 1.1064 1.1001 1.0999 1.1006 1.0992 1.0927 1.0884 1.0881 1.0886 1.0967 1.0975 1.0956 1.0968 1.0765 1.0443 1.0437 1.1053 1.1058</array>
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         </module>
      </module>
   </module>
</module>
