<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178432</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-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</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="-1.4775"
                        y3="-2.3837"
                        z3="-0.2977"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8881"
                        y3="1.9727"
                        z3="0.4049"/>
                  <atom elementType="O" id="a3" x3="1.7033" y3="1.0888" z3="1.8891"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.8006"
                        y3="-3.8141"
                        z3="1.1267"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.0585"
                        y3="-3.2862"
                        z3="2.3536"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.8580"
                        y3="-0.0448"
                        z3="0.0556"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.5719"
                        y3="1.1018"
                        z3="-0.1344"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.1152"
                        y3="-1.8945"
                        z3="-0.1905"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.6538"
                        y3="-3.3198"
                        z3="1.2495"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3835"
                        y3="0.0678"
                        z3="0.2027"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2836"
                        y3="-1.0981"
                        z3="-0.7888"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7275"
                        y3="0.7769"
                        z3="0.2008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1051"
                        y3="-1.7020"
                        z3="-0.9102"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8974"
                        y3="-1.4115"
                        z3="-0.1397"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1919"
                        y3="0.3628"
                        z3="0.0914"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.9345"
                        y3="-0.8090"
                        z3="-0.0564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7348"
                        y3="-2.2281"
                        z3="0.2158"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.7452"
                        y3="-1.7267"
                        z3="-2.1476"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.8165"
                        y3="1.6109"
                        z3="0.2408"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.5457"
                        y3="1.5271"
                        z3="0.7527"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.3399"
                        y3="-0.7551"
                        z3="-0.0547"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0102"
                        y3="-2.7815"
                        z3="0.1040"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.0206"
                        y3="-2.2802"
                        z3="-2.2594"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.2156"
                        y3="1.6477"
                        z3="0.2388"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.6530"
                        y3="-2.8076"
                        z3="-1.1336"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.9673"
                        y3="0.4844"
                        z3="0.0944"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.4324"
                        y3="2.6148"
                        z3="0.2649"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.0134"
                        y3="3.4632"
                        z3="1.1842"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.6459"
                        y3="2.7416"
                        z3="-1.0919"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.8457"
                        y3="4.4847"
                        z3="0.7261"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.4782"
                        y3="3.7630"
                        z3="-1.5501"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.0780"
                        y3="4.6345"
                        z3="-0.6410"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2028"
                        y3="-0.2674"
                        z3="1.2319"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5984"
                        y3="-0.7457"
                        z3="-1.7807"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.4410"
                        y3="1.5696"
                        z3="-1.0252"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.2247"
                        y3="-2.1978"
                        z3="1.1754"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.2660"
                        y3="-1.3185"
                        z3="-3.0332"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.2545"
                        y3="2.5306"
                        z3="0.3550"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.9312"
                        y3="-1.6583"
                        z3="-0.1685"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.5211"
                        y3="-2.2998"
                        z3="-3.2231"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.7231"
                        y3="2.6024"
                        z3="0.3529"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.6465"
                        y3="-3.2307"
                        z3="-1.2585"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.0525"
                        y3="0.5398"
                        z3="0.0965"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.8387"
                        y3="3.3634"
                        z3="2.2513"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.2288"
                        y3="2.0633"
                        z3="-1.8288"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.3121"
                        y3="5.1640"
                        z3="1.4338"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.6663"
                        y3="3.8749"
                        z3="-2.6140"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.7274"
                        y3="5.4287"
                        z3="-0.9976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
               </bondArray>
               <formula concise="C 23 H 16 N 4 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.3354999999997</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/C23H16N4O4S/c28-21(14-7-2-1-3-8-14)25-19-20(15-9-6-10-16(13-15)27(30)31)32-23-24-17-11-4-5-12-18(17)26(23)22(19)29/h1-13,19-20,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,26,24,23,28,29,18,25,21,19,17,27,13,22,16,15,10,11,20,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(7,8)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,28.1,29.1,30.1,31.1/rA:48SO1O1O1O1NNN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s11;s1s6s8;s6;s8s15;s13;s13;s15;s3s7;s16;s9s17;s18;s19;s22s23;s21s24;s20;s27;s27;s28;s29;s30s31;s10;s11;s7;s17;s18;s19;s21;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3732.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=000178432.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) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178432</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">11 14 12 20 9 9 12 14 15 10 20 35 14 16 22 11 12 33 13 34 17 18 16 19 21 22 36 23 37 24 38 27 26 39 25 25 40 26 41 42 43 28 29 30 44 31 45 32 46 32 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8219 1.7281 1.2237 1.2281 1.2548 1.2548 1.4051 1.3811 1.3952 1.4476 1.3842 1.0146 1.3111 1.3666 1.4199 1.5337 1.5196 1.0974 1.5192 1.0987 1.3933 1.3934 1.3951 1.4036 1.4064 1.3948 1.0872 1.3948 1.0865 1.3996 1.0839 1.4857 1.3972 1.0855 1.3948 1.3948 1.0861 1.3925 1.0872 1.087 1.0866 1.3793 1.3793 1.395 1.0859 1.395 1.0849 1.3948 1.0862 1.3949 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">11 12 12 14 10 10 20 14 4 4 5 7 7 7 11 11 12 1 1 1 10 10 13 2 2 6 11 11 17 1 1 6 6 6 16 8 8 15 13 13 22 13 13 23 15 15 24 3 3 7 16 16 26 9 9 17 18 18 25 19 19 26 22 22 23 21 21 24 20 20 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">14 14 15 15 20 35 35 16 5 22 22 11 12 33 12 33 33 10 13 34 13 34 34 6 10 10 17 18 18 6 8 8 16 19 19 15 21 21 22 36 36 23 37 37 24 38 38 7 27 27 26 39 39 17 25 25 25 40 40 26 41 41 23 42 42 24 43 43 28 29 29 30 44 44 31 45 45 32 46 46 32 47 47 31 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">99.5612 128.0425 126.5628 105.3928 122.3112 116.655 120.7799 105.0964 122.0212 118.9888 118.99 110.4534 104.4846 109.1413 114.3005 111.3072 106.8187 108.6304 109.8804 106.3748 114.4172 108.7317 108.4977 118.8892 124.8812 116.0298 119.9115 119.864 120.2244 123.1064 123.5324 113.3611 105.1167 133.4654 121.4171 111.0046 129.0239 119.9714 119.8888 119.3903 120.7203 119.8859 120.9684 119.1457 117.9084 122.3439 119.7476 125.0022 119.2417 115.7464 118.8705 120.8172 120.3122 120.0149 119.9884 119.9967 119.9953 119.9772 120.0275 121.1848 119.3122 119.503 120.0088 122.034 117.9571 120.6475 119.5963 119.7562 118.8744 118.8586 122.267 118.8721 122.0502 119.0769 118.866 123.4448 117.649 119.9925 120.0117 119.9957 119.9965 120.0322 119.9692 120.0058 119.9957 119.9984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">14 14 14 11 11 14 14 15 15 12 12 15 15 12 12 14 14 20 20 20 35 35 35 10 10 35 35 16 16 14 14 4 4 5 5 7 7 7 12 12 12 33 33 33 7 7 11 11 33 33 1 1 10 10 34 34 11 11 18 18 11 11 17 17 6 6 19 19 6 6 16 16 8 8 15 15 13 13 36 36 13 13 37 37 15 15 38 38 3 3 7 7 16 16 39 39 9 9 17 17 18 18 40 40 19 19 41 41 20 20 29 29 20 20 28 28 27 27 44 44 27 27 45 45 28 28 46 46 29 29 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">11 11 11 14 14 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 10 10 20 20 20 20 14 14 16 16 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 26 26 26 26 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">10 13 34 6 8 2 10 2 10 1 8 1 8 16 19 16 19 11 12 33 11 12 33 3 27 3 27 1 6 15 21 17 25 17 25 1 13 34 1 13 34 1 13 34 2 6 2 6 2 6 17 18 17 18 17 18 22 36 22 36 23 37 23 37 8 21 8 21 24 38 24 38 26 39 26 39 9 25 9 25 25 40 25 40 26 41 26 41 28 29 28 29 24 43 24 43 23 42 23 42 22 42 22 42 21 43 21 43 30 44 30 44 31 45 31 45 32 46 32 46 32 47 32 47 31 48 31 48 30 48 30 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">50.5814 176.4401 -66.3089 -21.3079 158.8146 -177.9821 -2.8661 1.4447 176.5606 -2.1714 177.7173 178.3062 -1.8051 -178.2063 1.4667 1.3254 -179.0015 -121.626 115.0086 1.0551 64.1248 -59.2406 -173.1942 0.0005 -178.8496 174.0174 -4.8327 -178.655 1.4568 -0.5311 179.3435 179.93 0.0052 -0.0937 179.9814 178.7386 55.5662 -65.891 -63.7904 173.0372 51.58 57.3324 -65.8401 172.7027 -25.718 159.4956 -146.5582 38.6554 89.8692 -84.9172 -63.9715 116.0841 58.5243 -121.4202 -179.89 0.1655 -179.9507 -0.2116 -0.0064 179.7326 179.9549 0.0372 0.0106 -179.9071 -0.5334 179.579 179.7446 -0.1429 -179.5648 0.4745 0.0653 -179.8954 -179.761 0.1466 0.1039 -179.9885 -179.9278 -0.003 0.3367 -179.7385 -0.0055 -179.9709 179.9137 -0.0517 0.0495 -179.9975 -179.9887 -0.0357 -25.9354 154.0834 152.9852 -26.9961 0.0089 179.9462 -179.8992 0.0381 179.9329 -0.0691 0.0081 -179.9939 -0.0038 179.9981 179.9615 -0.0366 -0.0868 179.976 179.9603 0.0231 -179.984 -0.3106 -0.0035 179.6699 179.9866 -2.3766 0.006 177.6428 0.0011 179.9422 -179.6822 0.259 -0.0062 179.4719 -177.7801 1.6979 -0.0014 -179.8914 -179.9425 0.1674 0.0039 179.894 -179.4745 0.4156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">280</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 135140 LenC2= 20727 LenP2D= 62512.</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= 5.95D-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 280</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00249 0.00446 0.00571 0.00886 0.00988 0.01139 0.01583 0.01662 0.01749 0.01893 0.01920 0.01952 0.01960 0.02030 0.02061 0.02063 0.02067 0.02078 0.02096 0.02125 0.02137 0.02142 0.02151 0.02153 0.02155 0.02156 0.02157 0.02159 0.02161 0.02168 0.02172 0.02198 0.02232 0.02257 0.02278 0.02341 0.02353 0.02644 0.03325 0.04394 0.04714 0.05087 0.05903 0.06473 0.06904 0.08435 0.09632 0.14099 0.15067 0.15822 0.15867 0.15988 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16005 0.16014 0.16024 0.16162 0.16994 0.18826 0.20251 0.21685 0.21958 0.21997 0.22003 0.22018 0.22611 0.23301 0.23530 0.23717 0.23825 0.24377 0.24610 0.24902 0.24992 0.25007 0.25013 0.25067 0.25170 0.25424 0.26210 0.26410 0.29052 0.29699 0.30769 0.31822 0.33780 0.33874 0.34552 0.35139 0.35163 0.35208 0.35220 0.35257 0.35260 0.35262 0.35286 0.35299 0.35342 0.35403 0.35577 0.35675 0.36741 0.38534 0.39747 0.40610 0.41486 0.42149 0.42389 0.42489 0.42751 0.43429 0.43810 0.44140 0.44799 0.45441 0.45492 0.45783 0.46415 0.46436 0.46471 0.46521 0.46638 0.46818 0.47730 0.48295 0.48551 0.49395 0.50853 0.60270 0.77557 0.81430 0.89398 0.93032</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.01918317D-09.</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">0.00082230 0.00000033</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="270">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</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">0.000018 0.000003 0.004213 0.000822</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.321215e-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">11 14 12 20 9 9 12 14 15 10 20 35 14 16 22 11 12 33 13 34 17 18 16 19 21 22 36 23 37 24 38 27 26 39 25 25 40 26 41 42 43 28 29 30 44 31 45 32 46 32 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.9269 1.7971 1.2619 1.2718 1.2916 1.2889 1.4027 1.443 1.433 1.4613 1.3972 1.0257 1.3235 1.4259 1.4872 1.5634 1.5455 1.1119 1.5162 1.1042 1.4151 1.4173 1.4299 1.4053 1.4077 1.4068 1.0927 1.414 1.0962 1.4161 1.0911 1.5012 1.4138 1.0934 1.4117 1.4082 1.0944 1.421 1.0952 1.0929 1.0951 1.4188 1.4202 1.4096 1.0948 1.4115 1.0963 1.4154 1.0952 1.4145 1.0953 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">11 12 12 14 10 10 20 14 4 4 5 7 7 7 11 11 12 1 1 1 10 10 13 2 2 6 11 11 17 1 1 6 6 6 16 8 8 15 13 13 22 13 13 23 15 15 24 3 3 7 16 16 26 9 9 17 18 18 25 19 19 26 22 22 23 21 21 24 20 20 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">14 14 15 15 20 35 35 16 5 22 22 11 12 33 12 33 33 10 13 34 13 34 34 6 10 10 17 18 18 6 8 8 16 19 19 15 21 21 22 36 36 23 37 37 24 38 38 7 27 27 26 39 39 17 25 25 25 40 40 26 41 41 23 42 42 24 43 43 28 29 29 30 44 44 31 45 45 32 46 46 32 47 47 31 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">97.5511 128.2285 126.2631 105.5006 120.0136 115.4796 119.0388 105.5684 124.1433 117.7241 118.1316 112.9241 107.2894 107.9639 111.4719 107.7136 109.3916 108.1173 107.378 106.5272 114.8916 109.8263 109.731 121.3902 121.6872 116.922 121.3806 119.3953 119.2239 122.7769 124.1453 113.0728 105.0567 132.3524 122.5869 110.7737 128.7848 120.4366 118.7796 122.1111 119.1088 120.9752 119.4364 119.5881 116.3403 121.5986 122.0611 121.0275 122.4825 116.4896 117.6128 120.3913 121.9958 118.5833 118.6955 122.7212 120.1941 119.9338 119.8716 121.7321 118.9624 119.3055 118.0998 119.6002 122.2997 121.2903 119.4485 119.2611 117.4794 123.0791 119.4359 120.2981 118.2465 121.455 120.1653 120.7223 119.0773 120.0884 119.8683 120.0432 120.1211 119.8509 120.0265 119.8819 120.1144 120.0019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">14 14 14 11 11 14 14 15 15 12 12 15 15 12 12 14 14 20 20 20 35 35 35 10 10 35 35 16 16 14 14 4 4 5 5 7 7 7 12 12 12 33 33 33 7 7 11 11 33 33 1 1 10 10 34 34 11 11 18 18 11 11 17 17 6 6 19 19 6 6 16 16 8 8 15 15 13 13 36 36 13 13 37 37 15 15 38 38 3 3 7 7 16 16 39 39 9 9 17 17 18 18 40 40 19 19 41 41 20 20 29 29 20 20 28 28 27 27 44 44 27 27 45 45 28 28 46 46 29 29 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">11 11 11 14 14 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 10 10 20 20 20 20 14 14 16 16 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 26 26 26 26 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">10 13 34 6 8 2 10 2 10 1 8 1 8 16 19 16 19 11 12 33 11 12 33 3 27 3 27 1 6 15 21 17 25 17 25 1 13 34 1 13 34 1 13 34 2 6 2 6 2 6 17 18 17 18 17 18 22 36 22 36 23 37 23 37 8 21 8 21 24 38 24 38 26 39 26 39 9 25 9 25 25 40 25 40 26 41 26 41 28 29 28 29 24 43 24 43 23 42 23 42 22 42 22 42 21 43 21 43 30 44 30 44 31 45 31 45 32 46 32 46 32 47 32 47 31 48 31 48 30 48 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">50.8963 175.3983 -67.0944 -18.4994 160.6369 172.4532 -7.8092 -8.714 171.0236 -2.4867 178.2903 178.4899 -0.7331 -177.6065 1.6572 1.442 -179.2943 -98.5605 138.2181 20.4125 107.7705 -15.4509 -133.2565 5.372 -174.4066 158.1146 -21.664 -179.5351 -0.3245 1.2963 -179.5211 -175.9317 4.031 4.4187 -175.6186 170.4084 50.524 -73.7342 -68.7212 171.3943 47.1362 51.2904 -68.594 167.1479 -9.8951 170.3681 -134.0063 46.257 106.9769 -72.7599 -56.4172 123.7121 63.8757 -115.995 -171.8159 8.3134 -179.7145 0.007 0.1564 179.8779 179.1434 -0.653 -0.7301 179.4735 -1.7272 179.0118 178.9185 -0.3425 -178.7721 1.2687 0.3841 -179.5751 -179.0006 0.9946 0.113 -179.8918 -179.489 0.5499 0.7811 -179.18 0.6127 -179.6613 -179.5912 0.1348 -0.2198 179.865 179.7392 -0.176 -16.8562 162.2801 162.9189 -17.9448 0.0449 179.9993 -179.9503 0.0042 179.3711 -0.4359 -0.6678 179.5252 0.0789 179.8803 -179.6473 0.1542 0.0113 -179.9432 179.9262 -0.0283 -179.773 0.4592 1.058 -178.7098 -179.9999 -2.1745 -0.8797 176.9457 -0.4264 179.6601 179.3338 -0.5797 0.0712 179.6237 -177.7899 1.7626 -0.3902 -179.9081 179.5231 0.0053 0.5673 -179.9143 -178.9844</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.4775"
                                 y3="-2.3837"
                                 z3="-0.2977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.8881"
                                 y3="1.9727"
                                 z3="0.4049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.7033" y3="1.0888" z3="1.8891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.8006"
                                 y3="-3.8141"
                                 z3="1.1267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.0585"
                                 y3="-3.2862"
                                 z3="2.3536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.8580"
                                 y3="-0.0448"
                                 z3="0.0556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.5719"
                                 y3="1.1018"
                                 z3="-0.1344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.1152"
                                 y3="-1.8945"
                                 z3="-0.1905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.6538"
                                 y3="-3.3198"
                                 z3="1.2495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3835"
                                 y3="0.0678"
                                 z3="0.2027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2836"
                                 y3="-1.0981"
                                 z3="-0.7888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7275"
                                 y3="0.7769"
                                 z3="0.2008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.1051"
                                 y3="-1.7020"
                                 z3="-0.9102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8974"
                                 y3="-1.4115"
                                 z3="-0.1397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.1919"
                                 y3="0.3628"
                                 z3="0.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.9345"
                                 y3="-0.8090"
                                 z3="-0.0564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.7348"
                                 y3="-2.2281"
                                 z3="0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.7452"
                                 y3="-1.7267"
                                 z3="-2.1476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.8165"
                                 y3="1.6109"
                                 z3="0.2408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.5457"
                                 y3="1.5271"
                                 z3="0.7527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.3399"
                                 y3="-0.7551"
                                 z3="-0.0547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.0102"
                                 y3="-2.7815"
                                 z3="0.1040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.0206"
                                 y3="-2.2802"
                                 z3="-2.2594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.2156"
                                 y3="1.6477"
                                 z3="0.2388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.6530"
                                 y3="-2.8076"
                                 z3="-1.1336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.9673"
                                 y3="0.4844"
                                 z3="0.0944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.4324"
                                 y3="2.6148"
                                 z3="0.2649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.0134"
                                 y3="3.4632"
                                 z3="1.1842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.6459"
                                 y3="2.7416"
                                 z3="-1.0919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.8457"
                                 y3="4.4847"
                                 z3="0.7261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.4782"
                                 y3="3.7630"
                                 z3="-1.5501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.0780"
                                 y3="4.6345"
                                 z3="-0.6410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2028"
                                 y3="-0.2674"
                                 z3="1.2319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.5984"
                                 y3="-0.7457"
                                 z3="-1.7807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.4410"
                                 y3="1.5696"
                                 z3="-1.0252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.2247"
                                 y3="-2.1978"
                                 z3="1.1754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.2660"
                                 y3="-1.3185"
                                 z3="-3.0332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.2545"
                                 y3="2.5306"
                                 z3="0.3550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.9312"
                                 y3="-1.6583"
                                 z3="-0.1685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.5211"
                                 y3="-2.2998"
                                 z3="-3.2231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.7231"
                                 y3="2.6024"
                                 z3="0.3529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.6465"
                                 y3="-3.2307"
                                 z3="-1.2585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.0525"
                                 y3="0.5398"
                                 z3="0.0965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.8387"
                                 y3="3.3634"
                                 z3="2.2513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.2288"
                                 y3="2.0633"
                                 z3="-1.8288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.3121"
                                 y3="5.1640"
                                 z3="1.4338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.6663"
                                 y3="3.8749"
                                 z3="-2.6140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.7274"
                                 y3="5.4287"
                                 z3="-0.9976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 N 4 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.3354999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16N4O4S/c28-21(14-7-2-1-3-8-14)25-19-20(15-9-6-10-16(13-15)27(30)31)32-23-24-17-11-4-5-12-18(17)26(23)22(19)29/h1-13,19-20,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,26,24,23,28,29,18,25,21,19,17,27,13,22,16,15,10,11,20,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(7,8)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,28.1,29.1,30.1,31.1/rA:48SO1O1O1O1NNN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s11;s1s6s8;s6;s8s15;s13;s13;s15;s3s7;s16;s9s17;s18;s19;s22s23;s21s24;s20;s27;s27;s28;s29;s30s31;s10;s11;s7;s17;s18;s19;s21;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.314485"
                                 y3="4.782198"
                                 z3="-2.400368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.976196"
                                 y3="5.527824"
                                 z3="-0.67262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 N 4 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.3354999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16N4O4S/c28-21(14-7-2-1-3-8-14)25-19-20(15-9-6-10-16(13-15)27(30)31)32-23-24-17-11-4-5-12-18(17)26(23)22(19)29/h1-13,19-20,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,26,24,23,28,29,18,25,21,19,17,27,13,22,16,15,10,11,20,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(7,8)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,28.1,29.1,30.1,31.1/rA:48SO1O1O1O1NNN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s11;s1s6s8;s6;s8s15;s13;s13;s15;s3s7;s16;s9s17;s18;s19;s22s23;s21s24;s20;s27;s27;s28;s29;s30s31;s10;s11;s7;s17;s18;s19;s21;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 4.563586 0.000000 4.775276 4.571304 0.000000 6.627682 9.098679 5.115527 0.000000 5.217337 7.835131 4.090326 2.279970 0.000000 2.849476 2.324613 5.152631 8.760823 7.250659 0.000000 4.182010 2.670449 2.324085 6.717289 5.825442 3.713463 0.000000 2.766117 4.622491 6.755974 9.323666 7.688158 2.308824 5.709100 0.000000 5.415614 7.958178 4.149427 1.291599 1.288913 7.520621 5.704310 8.078407 0.000000 2.833867 2.455503 2.791399 6.706896 5.472582 2.513796 1.461343 4.313893 5.542564 0.000000 1.926935 3.629285 3.581361 6.176406 5.163422 2.956824 2.521796 4.074172 5.044950 1.563378 0.000000 3.309726 1.261862 4.112133 8.226944 6.875313 1.402721 2.422059 3.658683 7.037523 1.545457 2.569321 0.000000 2.785140 4.889991 3.308508 4.808019 4.185147 4.447493 3.004393 5.369247 3.784379 2.595815 1.516161 3.940680 0.000000 1.797124 3.685851 5.491835 8.271709 6.716160 1.442957 4.419329 1.323506 7.024771 3.010146 2.802296 2.560222 4.153273 0.000000 4.024281 2.913570 6.442929 10.157681 8.563989 1.432986 4.950922 2.350336 8.904543 3.883558 4.359783 2.529620 5.861926 2.289273 0.000000 3.944011 4.266764 7.267172 10.424472 8.754270 2.272167 5.984728 1.425864 9.162043 4.728842 4.851378 3.639434 6.287664 2.190372 1.429930 0.000000 3.222464 5.680227 2.951340 3.643522 2.771309 5.165677 3.640701 5.916552 2.488602 3.230501 2.556490 4.694295 1.415089 4.753780 6.579780 6.921547 0.000000 3.898314 5.645969 4.203821 5.006495 5.008196 5.433459 3.673046 6.361319 4.271577 3.647907 2.533195 4.863517 1.417332 5.198191 6.794013 7.247423 2.443301 0.000000 5.371861 3.015405 7.143955 11.264441 9.686739 2.596441 5.518305 3.685835 10.023351 4.729428 5.447269 3.210889 6.945263 3.680603 1.405274 2.486760 7.700090 7.805429 0.000000 4.971921 3.834818 1.271776 5.987583 5.205800 4.875336 1.397190 6.760205 5.081036 2.475939 3.424032 3.628446 3.377423 5.462239 6.121866 7.114813 3.534956 4.028078 6.675908 0.000000 5.266515 5.367451 8.612889 11.769984 10.044872 3.615653 7.317336 2.555214 10.504091 6.105165 6.249740 4.924380 7.682363 3.566234 2.462837 1.407660 8.304820 8.612987 2.900038 8.451479 0.000000 4.506469 6.943918 3.632583 2.380629 2.383451 6.559281 4.661821 7.248942 1.487241 4.528510 3.833180 6.030991 2.428696 6.121578 7.977518 8.301521 1.406835 2.784377 9.086962 4.276507 9.678491 0.000000 5.030615 6.928865 4.708323 4.175892 4.800067 6.787060 4.700748 7.631677 3.776902 4.849520 3.842562 6.177788 2.463987 6.488867 8.169018 8.589414 2.836097 1.414027 9.189128 4.698773 9.957815 2.418399 0.000000 6.383466 4.420481 8.500483 12.510934 10.855462 3.796431 6.930878 4.214366 11.252772 6.089958 6.706117 4.595699 8.215969 4.602513 2.397057 2.804454 8.951202 9.076418 1.416053 8.077923 2.470792 10.349267 10.470179 0.000000 5.295598 7.513211 4.474132 2.768852 3.649766 7.285737 5.136864 8.034963 2.494208 5.225091 4.367502 6.690854 2.851733 6.897594 8.705906 9.071775 2.473716 2.446500 9.778718 4.819926 10.453400 1.411720 1.408191 11.063158 0.000000 6.342975 5.406015 9.145399 12.739143 11.016053 4.188033 7.706148 3.785199 11.467871 6.665059 7.043155 5.289324 8.533786 4.561163 2.787400 2.413540 9.214654 9.429763 2.478098 8.857215 1.413799 10.611073 10.811283 1.420974 11.363652 0.000000 6.407333 4.623737 2.433470 6.658600 6.244121 6.098830 2.465148 8.120237 5.971033 3.823379 4.729150 4.750934 4.563969 6.829722 7.246223 8.358823 4.764013 4.866473 7.602845 1.501230 9.655712 5.222134 5.320476 9.005377 5.496754 9.924408 0.000000 7.423207 5.778258 2.865306 6.666834 6.335265 7.223828 3.725697 9.191856 6.131015 4.945325 5.883653 5.908469 5.564202 7.915618 8.350079 9.444764 5.452635 5.911343 8.677862 2.496465 10.726091 5.695373 6.133918 10.055057 6.036887 10.982601 1.418802 0.000000 6.995198 4.725268 3.709037 7.612296 7.406048 6.448217 2.925041 8.559476 6.987889 4.385309 5.162276 5.071280 5.093296 7.291765 7.504456 8.694031 5.607602 5.085770 7.727761 2.568638 9.950412 6.050744 5.580583 9.115964 6.054611 10.118742 1.420182 2.451615 0.000000 8.761394 6.787923 4.269146 7.629430 7.552797 8.438749 4.901999 10.485353 7.257746 6.221144 7.139761 7.079589 6.789842 9.210936 9.504175 10.666919 6.739074 6.954215 9.709518 3.803181 11.920212 6.849630 7.058656 11.071846 7.011775 12.085338 2.453121 1.409574 2.828039 0.000000 8.403472 5.921097 4.875964 8.466015 8.470032 7.788168 4.326974 9.938351 7.993322 5.788081 6.559606 6.400595 6.410105 8.683200 8.774015 10.011516 6.864949 6.267576 8.874549 3.851890 11.230797 7.146804 6.582518 10.230605 7.025557 11.309887 2.454320 2.826811 1.411463 2.449316 0.000000 9.197097 6.850383 5.103076 8.479640 8.539480 8.688341 5.145709 10.823246 8.118123 6.577495 7.432097 7.292424 7.157411 9.553369 9.694968 10.924422 7.360651 7.113065 9.798960 4.334991 12.152257 7.504008 7.262864 11.152750 7.463133 12.236576 2.834955 2.447576 2.448872 1.415383 1.414527 0.000000 2.881704 3.090973 2.359164 6.307499 4.793213 2.896217 2.091465 4.427787 5.088302 1.111934 2.176782 2.183108 2.898434 3.191636 4.204270 4.921595 3.025381 4.168637 5.092569 2.539622 6.273051 4.333403 5.204333 6.392198 5.286308 6.889656 4.005187 4.872853 4.868524 6.235449 6.233826 6.817485 0.000000 2.478504 3.604589 4.434926 6.961992 6.157058 3.031331 2.897062 4.148585 5.911291 2.198753 1.104230 2.717159 2.156038 2.993836 4.290137 4.807543 3.452624 2.597205 5.297730 4.017203 6.148805 4.582198 4.009063 6.522467 4.837282 6.881066 5.128960 6.411059 5.267468 7.561029 6.621074 7.654507 3.086682 0.000000 4.827874 2.219723 3.211102 7.671434 6.848510 3.817975 1.025701 5.986211 6.695917 2.115942 3.170548 2.445295 3.824241 4.767242 4.869380 6.050271 4.614641 4.290914 5.206672 2.096535 7.306792 5.608268 5.359701 6.616182 5.953807 7.528667 2.635798 3.973343 2.646952 4.954865 3.974073 4.957097 2.891512 3.237064 0.000000 3.031871 5.560574 2.796243 3.953525 2.415019 4.894241 3.787345 5.552764 2.673159 3.151566 2.809721 4.526990 2.200039 4.447669 6.254351 6.543573 1.092653 3.449751 7.385036 3.630149 7.894680 2.160708 3.928021 8.590913 3.447814 8.812571 4.987788 5.561101 5.998317 6.922370 7.278435 7.681646 2.591616 3.863648 4.795633 0.000000 4.175384 5.455039 4.872472 6.078706 6.080953 5.337585 3.814683 6.321661 5.367737 3.842258 2.725009 4.789906 2.176610 5.212297 6.600216 7.095130 3.435238 1.096205 7.530354 4.441422 8.412944 3.880562 2.175284 8.772090 3.435819 9.158842 5.157473 6.346090 5.095809 7.299816 6.244040 7.259980 4.595453 2.323476 4.194253 4.360372 0.000000 5.792613 2.448187 6.826396 11.256301 9.767774 2.945301 5.103346 4.533820 10.048496 4.587634 5.514318 3.061626 6.958713 4.261726 2.184517 3.478677 7.738952 7.756299 1.091110 6.223828 3.991122 9.089350 9.116191 2.199101 9.730758 3.474566 6.981623 8.038766 7.014318 8.974969 8.074394 8.991440 5.017784 5.353926 4.637841 7.474292 7.459056 0.000000 5.617547 6.368200 9.334005 12.125368 10.378430 4.445726 8.154620 2.858996 10.871451 6.866527 6.843471 5.813579 8.202600 4.085586 3.456227 2.175872 8.763653 9.130367 3.993412 9.261899 1.093423 10.099869 10.433349 3.470705 10.888122 2.198316 10.526845 11.586422 10.865340 12.818993 12.174462 13.090752 6.975823 6.761870 8.219616 8.334083 8.959722 5.084472 0.000000 5.941948 7.633885 5.626295 4.839999 5.772631 7.598456 5.454750 8.449759 4.662221 5.727541 4.710048 6.971025 3.451774 7.337515 8.941125 9.376827 3.930407 2.177480 9.914047 5.481703 10.721301 3.416086 1.094351 11.186038 2.171560 11.547240 5.894853 6.706070 5.939991 7.472017 6.791596 7.515512 6.185417 4.679731 5.985051 5.022370 2.501376 9.808584 11.196480 0.000000 7.414633 4.953513 9.190162 13.410796 11.768240 4.733621 7.574624 5.308851 12.160861 6.880049 7.603806 5.352293 9.107495 5.650567 3.394391 3.899401 9.861060 9.929549 2.169439 8.693934 3.452878 11.251784 11.323615 1.095153 11.944284 2.177597 9.495612 10.511217 9.525672 11.437754 10.543488 11.452872 7.200783 7.388943 7.151491 9.508726 9.585704 2.525775 4.365914 12.011723 0.000000 6.328885 8.556553 5.257481 2.421694 3.967590 8.372711 6.109705 9.081983 2.689115 6.279670 5.460077 7.761700 3.944117 7.964887 9.794282 10.145054 3.450842 3.451553 10.865315 5.656090 11.522257 2.170615 2.195944 12.152915 1.092900 12.448069 6.170545 6.537397 6.718162 7.386500 7.544888 7.857215 6.292932 5.914012 6.911054 4.326982 4.357928 10.803022 11.933678 2.537355 13.031743 0.000000 7.353663 6.443935 10.218684 13.782677 12.027288 5.281354 8.790960 4.707857 12.508534 7.759094 8.120946 6.377666 9.606689 5.591632 3.882248 3.410017 10.278092 10.491510 3.458315 9.936535 2.172651 11.671896 11.872834 2.177064 12.429529 1.095093 10.985583 12.029686 11.161206 13.114463 12.326607 13.252699 7.965025 7.939242 8.589805 9.858261 10.200790 4.367106 2.531686 12.597325 2.492286 13.511839 0.000000 7.277121 6.067772 2.514573 6.155815 5.647521 7.270112 4.012331 9.098630 5.602555 4.997904 5.941140 6.048558 5.565660 7.848630 8.417432 9.423171 5.191909 6.097650 8.829410 2.655221 10.704690 5.401981 6.271792 10.182550 5.948535 11.030605 2.163789 1.094842 3.433348 2.190026 3.921315 3.449369 4.683584 6.629528 4.460687 5.134737 6.683541 8.273364 11.515542 6.958991 10.687296 6.417766 12.073663 0.000000 6.528135 4.212192 4.052669 7.868972 7.633859 5.893531 2.642436 7.982837 7.177413 4.020522 4.648667 4.565548 4.733241 6.745190 6.919599 8.096320 5.505452 4.616163 7.151730 2.817639 9.337189 6.065277 5.287445 8.527652 5.989038 9.508503 2.193073 3.451060 1.096290 3.923661 2.167508 3.435410 4.726294 4.550678 2.156704 5.976295 4.420207 6.469468 10.247364 5.593602 8.954784 6.742113 10.546142 4.343779 0.000000 9.582549 7.718969 4.924065 7.909948 7.884423 9.326952 5.858152 11.333395 7.643851 7.109054 8.042636 7.992150 7.628088 10.069922 10.383269 11.527515 7.422990 7.832388 10.581915 4.669484 12.770626 7.428078 7.831020 11.924857 7.633546 12.933998 3.444181 2.173458 3.923218 1.095183 3.442229 2.180565 7.003865 8.535274 5.970379 7.538053 8.254864 9.849489 13.658593 8.249242 12.275070 7.903649 13.952741 2.526372 5.018759 0.000000 8.995004 6.330313 5.838894 9.294212 9.391513 8.263643 4.990435 10.423227 8.847299 6.427764 7.110738 6.903523 7.018078 9.201091 9.174858 10.434468 7.622303 6.721349 9.192927 4.739897 11.611474 7.905493 7.051192 10.511246 7.650742 11.626496 3.445789 3.922073 2.175084 3.442340 1.095322 2.179730 7.002181 7.012365 4.485146 8.109872 6.535214 8.356885 12.570915 7.122682 10.765482 8.158949 12.617590 5.016504 2.489624 4.348059 0.000000 10.281837 7.816252 6.174562 9.321319 9.505684 9.725232 6.218161 11.883892 9.050887 7.657406 8.499762 8.324922 8.202985 10.621197 10.691762 11.947901 8.406045 8.081585 10.727190 5.430422 13.153074 8.476657 8.155739 12.057852 8.358881 13.183927 3.930506 3.440257 3.440878 2.181635 2.179656 1.095552 7.908448 8.681804 5.973620 8.747041 8.192085 9.876024 14.108691 8.318979 12.299952 8.672247 14.182619 4.358396 4.336799 2.513361 2.510449 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1732934 0.0839617 0.0625450</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= 334 334 334 334 334 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 135140 LenC2= 20571 LenP2D= 61783.</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= 6.54D-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= 334 335 335 335 336 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1801.33748844467</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1800.49514585082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.842342593845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.48387165168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.011274199143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1801.72362833729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.239756685611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1801.91223121379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188602876502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1801.82368630963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088544904157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1801.96521922550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141532915865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05516490040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089945674903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05610322743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000938327026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05737005643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001266829002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05742973476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059678327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05743730987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007575113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05734040352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096906354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05736193416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021530641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05731999788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041936275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05736343769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043439806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05736670218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003264489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05736674559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05736674849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05736674864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05736674872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.05736674863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000092</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">-1802.05736675</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.796876949902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.065492427156e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.838235538607e+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=      411766 IEndB=      411766 NGot=   402653184 MDV=   402388019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402388019 LenY=   402257978</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.38540146e-01 1.73357261e+00 -2.90153628e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.009397300 -0.051192198 0.006552371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772955 0.045475953 0.003733444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005353121 -0.031592792 0.051480516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046115256 -0.018207762 -0.012792567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029666863 0.004321739 0.040010943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013783573 0.019749677 -0.002115391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008764246 -0.010086223 0.002329857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005002041 -0.040041116 -0.008055025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002208484 -0.002018688 0.006832755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009022811 0.014623873 -0.006992310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010626372 0.012844266 -0.009729074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017523601 -0.034252578 0.004652901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019302864 0.008317555 0.004841548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327312 -0.016113078 -0.002331795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013005177 0.035494444 0.005084169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042123555 0.006024898 0.003690005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006740920 0.000733860 0.012929076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000343138 0.002549483 -0.011533414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010048633 0.008175561 0.000588732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065489 0.024165954 -0.032299551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689036 -0.009318260 -0.001038187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014305993 0.011616947 -0.024090746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003229118 0.000001521 -0.005021653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003814858 0.013959828 0.001645097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016743604 -0.005384739 -0.011040364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011346356 -0.010639113 -0.001641953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025961864 -0.025122125 0.000431676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011135231 0.015499690 0.017539516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009569137 0.009431749 -0.024926560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004589572 0.006579124 0.008727371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002683471 0.001230359 -0.013716808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007714629 0.009798307 -0.005239342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006051255 -0.001999179 0.006812742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256821 0.003049007 -0.005202113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202049 0.006127337 -0.001085440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001251666 -0.001865152 0.006054198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004744055 0.002385517 -0.004337577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005043843 0.002835990 0.000780170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985832 -0.006243804 -0.000607120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003155833 -0.000522087 -0.004431186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500601 0.005206502 0.000724155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004000216 -0.003083184 0.005713576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005797918 -0.000158912 -0.000026218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003566461 -0.005487782 0.004032084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003518306 -0.006476008 -0.002366853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002524753 0.003972679 0.004018633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515609 0.000901479 -0.006314438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859528 0.004731483 -0.002269854</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051480516</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014553771</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">-1802.09998843434</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10001467145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026237106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10001457813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10001467004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10001479256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10001485778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10001486009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10001486001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10001486009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</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">-1802.10001486</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.794464561406e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.057080656083e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.798045850546e+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=      411766 IEndB=      411766 NGot=   402653184 MDV=   402388019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402388019 LenY=   402257978</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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-88.134214 -18.800636 -18.800011 -18.796862 -18.754288 -14.210910 -14.102981 -14.049957 -14.022711 -10.059584 -10.022162 -10.019386 -9.994738 -9.987989 -9.980033 -9.969759 -9.958186 -9.955197 -9.946233 -9.944389 -9.943928 -9.941735 -9.938409 -9.932658 -9.928748 -9.928300 -9.927750 -9.924565 -9.924300 -9.923996 -9.923299 -9.923204 -7.735141 -5.758448 -5.753616 -5.744032 -1.109895 -1.014938 -0.968691 -0.962843 -0.954610 -0.875444 -0.855647 -0.829453 -0.802338 -0.796990 -0.781325 -0.746693 -0.725495 -0.721829 -0.703860 -0.695550 -0.690975 -0.683226 -0.651979 -0.635078 -0.628924 -0.588195 -0.578895 -0.571648 -0.565482 -0.561748 -0.554718 -0.541927 -0.527777 -0.509412 -0.502016 -0.489075 -0.476292 -0.468715 -0.467918 -0.464030 -0.459649 -0.453106 -0.444184 -0.439982 -0.429829 -0.424420 -0.421954 -0.420844 -0.414727 -0.412072 -0.405958 -0.402747 -0.393990 -0.393014 -0.387980 -0.381884 -0.371162 -0.360986 -0.358637 -0.354127 -0.343536 -0.343204 -0.336309 -0.333881 -0.331971 -0.330613 -0.325346 -0.318929 -0.298919 -0.271699 -0.267201 -0.265930 -0.264428 -0.259676 -0.256326 -0.248377 -0.246485 -0.245807 -0.241993 -0.237948 -0.233087 -0.225664 -0.214717 -0.138462 -0.111293 -0.091296 -0.080913 -0.066163 -0.057576 -0.055646 -0.040992 -0.030773 -0.009662 -0.007140 0.007985 0.048702 0.052065 0.065956 0.073090 0.075263 0.083529 0.090077 0.091557 0.094381 0.095469 0.104173 0.113342 0.115601 0.118693 0.120896 0.125003 0.129484 0.131993 0.136534 0.141311 0.143258 0.145224 0.150414 0.153397 0.161035 0.167807 0.171038 0.177850 0.182122 0.192782 0.194582 0.201793 0.210455 0.211091 0.220734 0.224777 0.228769 0.234239 0.238704 0.243023 0.248110 0.251200 0.255685 0.261412 0.265776 0.268700 0.271026 0.277855 0.278523 0.284664 0.288753 0.293208 0.298533 0.303333 0.305125 0.313571 0.317789 0.320768 0.321748 0.327550 0.329573 0.335017 0.336727 0.340722 0.343509 0.344800 0.350202 0.353427 0.355879 0.359451 0.360352 0.362168 0.370578 0.374146 0.375109 0.377401 0.383820 0.387780 0.390070 0.395080 0.398419 0.399066 0.402245 0.404703 0.409298 0.415359 0.418036 0.421570 0.422926 0.427165 0.432174 0.444422 0.450961 0.458770 0.468449 0.475883 0.480261 0.483397 0.492148 0.499968 0.506207 0.510889 0.512855 0.527818 0.535248 0.543272 0.548275 0.562066 0.566321 0.567866 0.576449 0.577827 0.588435 0.593578 0.595289 0.600627 0.602714 0.604435 0.610314 0.615852 0.626522 0.630636 0.645058 0.655136 0.657948 0.663490 0.672709 0.679274 0.681848 0.684755 0.690831 0.701224 0.720327 0.729932 0.738094 0.756844 0.761616 0.780680 0.783208 0.789515 0.807639 0.819124 0.825557 0.836601 0.849016 0.861930 0.871519 0.893234 0.901174 0.906554 0.911008 0.920095 0.926841 0.934456 0.938240 0.943850 0.954881 0.962439 0.971446 0.977605 0.985524 0.991546 1.002122 1.016007 1.024110 1.037733 1.059591 1.068776 1.082304 1.087089 1.106359 1.126030 1.129852 1.140910 1.150592 1.159355 1.179809 1.202900 1.221092 1.238529 1.254567 1.281686 1.308087 1.318487 1.338244 1.373411 1.381477 1.422479 1.447803 1.462451 1.473222 1.476328 1.543982 1.568963 1.655012 1.729648 1.752295 5.103707 5.130269 5.255919 7.470473 22.257178 22.298516 22.325936 22.429956 22.437632 22.479795 22.522866 22.527176 22.530690 22.536066 22.564199 22.578695 22.590453 22.622686 22.633366 22.646050 22.654309 22.662852 22.666815 22.677483 22.752183 22.756271 22.757003 31.345783 31.466501 31.508157 31.541650 41.449299 41.500293 41.554381 41.563696 191.735931</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="360">121.095827 29.116685 29.116832 29.116900 29.117102 22.046757 22.043752 22.044579 22.046102 15.956077 15.956628 15.954930 15.956761 15.956825 15.953865 15.953471 15.954513 15.952812 15.954467 15.953970 15.952667 15.955386 15.953599 15.954703 15.954780 15.956009 15.955857 15.955650 15.954704 15.956047 15.954533 15.956382 18.392906 17.452735 17.460309 17.473572 2.499658 2.367567 2.375219 2.065174 2.820447 2.087461 2.126472 1.579222 1.639552 1.536438 1.636355 1.814579 1.825686 1.666419 1.718770 1.623982 1.716119 1.852684 1.925539 1.773450 1.734558 1.643451 1.627009 1.576031 1.596246 1.636348 1.460107 1.842805 1.528541 1.345320 1.676681 1.366270 1.551831 1.604950 1.607177 1.755711 1.489882 1.601226 1.485596 1.767178 1.695527 1.572523 1.440822 1.466360 1.344986 1.613890 1.301782 1.773680 1.464813 1.252376 1.693882 1.423393 2.048030 1.384787 1.484228 1.252180 1.463380 1.563257 1.393242 1.284345 1.378544 1.461577 1.569025 1.423308 1.724793 1.892607 2.078582 1.622686 1.598482 1.824430 2.359169 1.308269 1.895821 1.381872 1.738436 2.577068 1.463268 2.335603 1.644852 2.437257 1.968766 1.706130 1.722284 1.586280 1.403964 1.812661 1.948110 1.720688 2.020951 1.926919 2.614033 2.029154 1.991381 1.778603 1.733267 1.624612 1.499167 1.729785 1.651932 1.806010 1.838576 1.523855 1.683228 1.290883 1.376071 1.579490 1.350010 1.659792 1.343800 1.782777 1.868368 1.491818 1.485492 1.917356 1.540612 1.749185 1.914623 1.992084 1.490507 1.633687 1.851953 1.947458 1.295428 1.639144 1.680683 1.247109 1.536739 1.576482 1.387783 1.679711 1.387906 1.542878 1.546923 1.589264 1.505703 1.566630 1.484968 1.535806 1.595411 1.535853 1.736362 1.580544 1.845045 1.464524 1.808199 1.556100 1.891788 1.706682 1.618298 1.749845 1.727341 1.950739 2.002920 1.645814 1.857828 1.591692 1.920886 1.692185 1.766325 1.916463 2.025637 1.713599 1.828025 1.894186 1.951618 2.033889 1.805304 1.780498 1.958439 1.842519 1.706109 1.865401 1.864947 2.050762 1.998927 1.877376 2.316339 2.150565 1.753058 2.302693 2.123161 2.017709 2.316607 2.161341 2.092481 1.776146 2.119899 2.760366 2.096347 1.945122 2.097216 2.355646 2.208048 2.414269 2.052454 2.522064 2.232599 2.334360 2.181368 2.269121 2.273080 2.212632 2.437369 2.804009 2.481314 2.563984 2.261459 1.965104 2.654053 3.197771 2.422676 2.360912 2.104469 2.074176 2.331391 2.490395 2.094161 2.379905 2.536883 2.566403 2.545377 2.511982 2.547077 2.456871 2.395824 2.440877 2.384451 2.399510 2.402555 2.502779 2.547049 2.528232 2.462362 2.442508 2.478409 2.502615 2.882532 2.700006 2.811960 2.825239 2.835671 2.853165 2.825559 2.766783 2.882022 2.895496 2.960987 2.909229 2.878201 2.813149 2.953199 2.905940 2.854351 2.870528 2.880515 2.982358 2.988922 2.985114 3.041999 2.880976 3.043811 2.781273 2.659636 2.882346 2.855588 2.767074 2.731924 2.746846 2.998931 2.724954 2.765217 2.682879 2.826286 3.044683 2.830323 2.878161 3.637499 3.583420 3.815862 3.152282 3.459089 3.434222 3.428757 4.555253 4.046614 4.973500 5.208114 5.341014 13.841309 13.870105 13.870915 29.812025 57.410049 57.406609 57.406642 57.406148 57.404546 57.408657 57.412148 57.407751 57.408515 57.406152 57.404431 57.402322 57.403566 57.393650 57.396624 57.386369 57.392893 57.396857 57.393600 57.401603 57.383823 57.382706 57.381281 80.066735 80.072394 80.072403 80.068284 105.851593 105.844671 105.839154 105.842454 495.339784</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.794464561406D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21062.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T20:26:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.434263 -0.149100 -0.235235 -0.194674 -0.184485 -0.175303 -0.389994 0.055664 0.024140 -0.149018 -0.851591 0.111716 0.688158 -0.315248 0.298369 -0.045304 -0.461562 -0.477946 -0.342064 0.181122 -0.336307 0.363468 -0.184178 -0.220018 -0.392767 -0.224162 0.299453 -0.361005 -0.376217 -0.227054 -0.251417 -0.231116 0.340133 0.324760 0.311325 0.309185 0.253062 0.290225 0.258397 0.247761 0.236404 0.295668 0.238878 0.278928 0.218806 0.241140 0.234828 0.239910</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.21091 -14.10298 -14.04996 -14.02271 -10.05958 -10.02216 -10.01939 -9.99474 -9.98799 -9.98003 -9.96976 -9.95819 -9.95520 -9.94623 -9.94439 -9.94393 -9.94173 -9.93841 -9.93266 -9.92875 -9.92830 -9.92775 -9.92456 -9.92430 -9.92400 -9.92330 -9.92320 -7.73514 -5.75845 -5.75362 -5.74403 -1.10989 -1.01494 -0.96869 -0.96284 -0.95461 -0.87544 -0.85565 -0.82945 -0.80234 -0.79699 -0.78133 -0.74669 -0.72550 -0.72183 -0.70386 -0.69555 -0.69098 -0.68323 -0.65198 -0.63508 -0.62892 -0.58820 -0.57889 -0.57165 -0.56548 -0.56175 -0.55472 -0.54193 -0.52778 -0.50941 -0.50202 -0.48907 -0.47629 -0.46871 -0.46792 -0.46403 -0.45965 -0.45311 -0.44418 -0.43998 -0.42983 -0.42442 -0.42195 -0.42084 -0.41473 -0.41207 -0.40596 -0.40275 -0.39399 -0.39301 -0.38798 -0.38188 -0.37116 -0.36099 -0.35864 -0.35413 -0.34354 -0.34320 -0.33631 -0.33388 -0.33197 -0.33061 -0.32535 -0.31893 -0.29892 -0.27170 -0.26720 -0.26593 -0.26443 -0.25968 -0.25633 -0.24838 -0.24649 -0.24581 -0.24199 -0.23795 -0.23309 -0.22566 -0.21472</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.13846 -0.11129 -0.09130 -0.08091 -0.06616 -0.05758 -0.05565 -0.04099 -0.03077 -0.00966 -0.00714 0.00798 0.04870 0.05207 0.06596 0.07309 0.07526 0.08353 0.09008 0.09156 0.09438 0.09547 0.10417 0.11334 0.11560 0.11869 0.12090 0.12500 0.12948 0.13199 0.13653 0.14131 0.14326 0.14522 0.15041 0.15340 0.16103 0.16781 0.17104 0.17785 0.18212 0.19278 0.19458 0.20179 0.21045 0.21109 0.22073 0.22478 0.22877 0.23424 0.23870 0.24302 0.24811 0.25120 0.25569 0.26141 0.26578 0.26870 0.27103 0.27785 0.27852 0.28466 0.28875 0.29321 0.29853 0.30333 0.30512 0.31357 0.31779 0.32077 0.32175 0.32755 0.32957 0.33502 0.33673 0.34072 0.34351 0.34480 0.35020 0.35343 0.35588 0.35945 0.36035 0.36217 0.37058 0.37415 0.37511 0.37740 0.38382 0.38778 0.39007 0.39508 0.39842 0.39907 0.40225 0.40470 0.40930 0.41536 0.41804 0.42157 0.42293 0.42717 0.43217 0.44442 0.45096 0.45877 0.46845 0.47588 0.48026 0.48340 0.49215 0.49997 0.50621 0.51089 0.51286 0.52782 0.53525 0.54327 0.54828 0.56207 0.56632 0.56787 0.57645 0.57783 0.58844 0.59358 0.59529 0.60063 0.60271 0.60443 0.61031 0.61585 0.62652 0.63064 0.64506 0.65514 0.65795 0.66349 0.67271 0.67927 0.68185 0.68476 0.69083 0.70122 0.72033 0.72993 0.73809 0.75684 0.76162 0.78068 0.78321 0.78951 0.80764 0.81912 0.82556 0.83660 0.84902 0.86193 0.87152 0.89323 0.90117 0.90655 0.91101 0.92010 0.92684 0.93446 0.93824 0.94385 0.95488 0.96244 0.97145 0.97761 0.98552 0.99155 1.00212 1.01601 1.02411 1.03773 1.05959 1.06878 1.08230 1.08709 1.10636 1.12603 1.12985 1.14091 1.15059 1.15936 1.17981 1.20290 1.22109 1.23853 1.25457 1.28169 1.30809 1.31849 1.33824 1.37341 1.38148 1.42248 1.44780 1.46245 1.47322 1.47633 1.54398 1.56896 1.65501 1.72965 1.75230 5.10371 5.13027 5.25592 7.47047 22.25718 22.29852 22.32594 22.42996 22.43763 22.47979 22.52287 22.52718 22.53069 22.53607 22.56420 22.57870 22.59045 22.62269 22.63337 22.64605 22.65431 22.66285 22.66682 22.67748 22.75218 22.75627 22.75700 31.34578 31.46650 31.50816 31.54165 41.44930 41.50029 41.55438 41.56370 191.73593</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"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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"
                               size="360">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="360">0.74111 1.22723 0.97942 1.00561 1.10053 0.84069 1.78926 1.79678 1.80765 0.21189 0.21095 0.20923 0.58691 0.68159 0.82025 0.29701 0.53499 0.79918 1.13253 0.85915 0.97513 0.86866 1.32332 1.04510 1.00447 0.43325 0.20853 0.36539 1.13251 0.85917 0.97037 0.87834 1.23372 1.10816 1.03484 0.43248 0.32497 0.29435 1.13276 0.85882 0.99125 0.93102 0.88849 1.04194 1.35516 0.20135 0.35921 0.44719 1.13277 0.85881 0.99278 0.92969 1.19745 1.08271 1.00412 0.36396 0.37673 0.25504 1.15924 0.83090 0.83124 0.72427 0.98453 0.97271 1.12630 0.10733 0.05266 0.42649 1.15916 0.83105 0.82021 0.76132 0.99227 1.01597 1.10096 0.16391 0.24762 0.33936 1.15981 0.83023 0.88870 0.78388 0.91128 1.11617 0.87869 -0.10043 0.24583 0.27629 1.15967 0.83046 0.89487 0.65005 0.95596 0.96504 0.98611 0.09685 0.29035 0.14931 1.17430 0.81397 0.72521 0.60275 0.82386 0.83590 0.95350 0.05136 -0.06012 0.17224 1.17443 0.81387 0.70869 0.88235 0.85651 0.80951 0.91388 0.13495 0.10131 0.35303 1.17453 0.81395 0.78766 0.29601 0.89434 0.85249 0.73199 0.14846 0.07232 0.15034 1.17436 0.81391 0.75260 0.38919 0.86847 0.80571 0.92129 -0.18095 0.15488 -0.33260 1.17440 0.81412 0.77284 0.48457 0.91397 0.79024 0.84846 0.02229 0.17161 0.22483 1.17432 0.81393 0.76125 0.30309 0.78127 0.96593 0.85125 -0.10208 -0.10563 0.21376 1.17434 0.81391 0.76227 0.40132 0.93605 0.83991 0.82303 -0.05076 0.10846 0.22519 1.17437 0.81385 0.75602 0.58366 0.89261 0.75962 0.96368 0.09670 0.17353 0.20257 1.17442 0.81398 0.75699 0.57652 0.90378 0.77051 0.92663 0.14001 0.22912 0.15994 1.17436 0.81407 0.75179 0.55059 0.92433 0.93083 0.76789 0.04012 0.15026 0.22955 1.17454 0.81395 0.79328 0.25222 0.84056 0.85132 0.79508 0.09427 0.07665 0.11872 1.17437 0.81408 0.75276 0.55967 0.91294 0.94460 0.76050 0.08389 0.09699 0.22936 1.17439 0.81390 0.76729 0.38100 0.90692 0.84162 0.82585 -0.12029 0.16790 -0.12584 1.17440 0.81411 0.75501 0.53374 0.89662 0.77878 0.93561 0.01615 0.19079 0.09435 1.17441 0.81414 0.75479 0.54102 0.90933 0.93369 0.75827 -0.00420 0.09009 0.24548 1.17439 0.81401 0.75582 0.58933 0.93685 0.77368 0.90084 0.15858 0.20065 0.07747 1.17442 0.81415 0.75589 0.53049 0.94165 0.90327 0.75708 0.14658 -0.04622 0.24475 1.17435 0.81388 0.75263 0.47636 0.85681 0.84637 0.90486 0.05673 0.03821 -0.18431 1.17441 0.81401 0.75603 0.56308 0.82692 0.85572 0.92136 0.11421 0.11892 0.18999 1.17439 0.81402 0.75176 0.55926 0.85313 0.85434 0.90285 0.20001 0.13546 0.11152 1.17442 0.81414 0.75611 0.53052 0.85370 0.85034 0.90126 0.17776 0.08844 0.07798 1.17441 0.81413 0.75550 0.52411 0.83932 0.85154 0.91408 0.08799 0.12507 0.14945 1.17444 0.81415 0.75944 0.52658 0.84548 0.86113 0.88759 0.16079 0.18120 0.01249 0.49651 0.18336 0.51192 0.17767 0.48441 0.17427 0.50346 0.18762 0.51513 0.24260 0.50873 0.19924 0.51175 0.22891 0.51380 0.24563 0.51457 0.25347 0.50612 0.20354 0.51489 0.25097 0.50950 0.21382 0.51688 0.25876 0.51492 0.24842 0.51533 0.25245 0.51505 0.24928</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.359723 -0.215539 -0.268912 -0.207200 -0.194070 -0.215675 -0.431825 0.009555 0.021337 -0.092961 -0.748531 0.077922 0.633150 -0.217328 0.342913 -0.033716 -0.416604 -0.451894 -0.333784 0.189404 -0.329164 0.367261 -0.189556 -0.217015 -0.381614 -0.222071 0.264106 -0.334657 -0.356736 -0.224671 -0.235590 -0.223288 0.320125 0.310416 0.341318 0.308926 0.242269 0.292031 0.259334 0.240576 0.231961 0.290342 0.234138 0.276679 0.224364 0.236660 0.232219 0.235672</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">-5.18529036e-01 2.07930354e+00 -2.44582528e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3180 5.2851 -6.2167</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2653</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.7450 -194.9819 -190.1631</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.5526 -18.3781 9.6417</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5517 -5.6853 -0.8664 12.5526 -18.3781 9.6417</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-156.5887 153.9008 -31.8641 49.5636 167.8391 -38.2077 26.5931 44.6424 -45.8025 53.0173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13261.2304 -6484.1611 -1283.6490 131.3637 -350.9476 178.5950 181.6512 -162.2141 266.8663 -3361.6160 -2800.1346 -1322.7444 314.9089 -221.9843 49.7708</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1802.1000149</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.956E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.443E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.871013,-4.2268649,-0.6441481,9.332534,-13.6636529,7.1683811</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H16N4O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.518529 2.0793035 -2.4458253</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.46864066"
                        y3="-2.45765717"
                        z3="-0.03049209">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005464 -0.000001576 0.000002669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002176 0.000000982 -0.000004385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000729 -0.000001160 -0.000005704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015146 -0.000009624 -0.000000428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006190 0.000000750 0.000013998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000591 0.000014366 0.000006100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005006 -0.000004357 -0.000011509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009501 0.000015962 0.000002072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015245 0.000009266 -0.000021256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001786 -0.000007053 -0.000010506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005211 0.000006347 -0.000000474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007657 -0.000003716 0.000013666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001500 -0.000002920 -0.000002535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007045 -0.000006069 -0.000003484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000324 0.000008633 -0.000001587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004759 -0.000018025 0.000003804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001717 -0.000001282 0.000000879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000982 -0.000001496 0.000002263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003744 -0.000000732 0.000000718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006880 0.000008914 0.000007219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001583 0.000007186 0.000002701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000524 -0.000002700 0.000008241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002555 -0.000000058 0.000001822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002324 0.000001662 0.000002768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000626 -0.000001535 -0.000007476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001478 0.000002872 0.000002389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003124 -0.000009166 0.000000720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006243 0.000002969 -0.000001127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006042 0.000006503 -0.000009701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000779 -0.000001388 -0.000003416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001092 -0.000003712 -0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002068 -0.000003279 -0.000001736</array>
                     </property>
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               <formula convention="iupac:inchi"
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178432</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-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
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               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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            </parameterList>
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                        id="a42"
                        x3="4.74337"
                        y3="-3.13373"
                        z3="-1.03478"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.22538"
                        y3="0.42973"
                        z3="0.26255"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.55951"
                        y3="2.39358"
                        z3="2.00415"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.79741"
                        y3="2.86302"
                        z3="-1.93832"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.11014"
                        y3="4.33186"
                        z3="1.5339"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.31449"
                        y3="4.7822"
                        z3="-2.40037"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.9762"
                        y3="5.52782"
                        z3="-0.67262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
               </bondArray>
               <formula concise="C 23 H 16 N 4 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.3354999999997</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/C23H16N4O4S/c28-21(14-7-2-1-3-8-14)25-19-20(15-9-6-10-16(13-15)27(30)31)32-23-24-17-11-4-5-12-18(17)26(23)22(19)29/h1-13,19-20,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,26,24,23,28,29,18,25,21,19,17,27,13,22,16,15,10,11,20,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(7,8)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,28.1,29.1,30.1,31.1/rA:48SO1O1O1O1NNN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s11;s1s6s8;s6;s8s15;s13;s13;s15;s3s7;s16;s9s17;s18;s19;s22s23;s21s24;s20;s27;s27;s28;s29;s30s31;s10;s11;s7;s17;s18;s19;s21;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4890.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=000178432-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">000178432</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000163 0.000048 0.074230 0.024828</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">-1.177969e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3176.1961159196</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.468641"
                                 y3="-2.457657"
                                 z3="-0.030492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.021755"
                                 y3="2.060783"
                                 z3="-0.3531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.928192"
                                 y3="0.5762"
                                 z3="1.404952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.919046"
                                 y3="-3.573404"
                                 z3="1.340178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.012961"
                                 y3="-3.202322"
                                 z3="2.534917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.974507"
                                 y3="-0.038728"
                                 z3="-0.056215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.510891"
                                 y3="1.214566"
                                 z3="-0.322797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.190248"
                                 y3="-1.992155"
                                 z3="0.135531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.693248"
                                 y3="-3.178939"
                                 z3="1.440404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.47321"
                                 y3="0.194846"
                                 z3="0.033913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.324706"
                                 y3="-1.115103"
                                 z3="-0.806404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.872977"
                                 y3="0.825323"
                                 z3="-0.143818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.078402"
                                 y3="-1.687686"
                                 z3="-0.853123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.974907"
                                 y3="-1.479208"
                                 z3="0.028299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.353506"
                                 y3="0.34804"
                                 z3="-0.009098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.078026"
                                 y3="-0.876387"
                                 z3="0.13425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.721191"
                                 y3="-2.159113"
                                 z3="0.316088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.763252"
                                 y3="-1.750442"
                                 z3="-2.092425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.987757"
                                 y3="1.600869"
                                 z3="-0.06331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.664533"
                                 y3="1.372877"
                                 z3="0.449335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.48203"
                                 y3="-0.866576"
                                 z3="0.235156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.026159"
                                 y3="-2.674045"
                                 z3="0.210786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.079374"
                                 y3="-2.261358"
                                 z3="-2.171548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.39998"
                                 y3="1.595178"
                                 z3="0.040606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.72789"
                                 y3="-2.730314"
                                 z3="-1.012881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.133741"
                                 y3="0.387123"
                                 z3="0.186776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.557061"
                                 y3="2.5256"
                                 z3="0.091125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.513339"
                                 y3="2.937304"
                                 z3="1.054987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.493819"
                                 y3="3.195381"
                                 z3="-1.159598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.378373"
                                 y3="4.016392"
                                 z3="0.782616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.363493"
                                 y3="4.273276"
                                 z3="-1.431695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.303062"
                                 y3="4.690046"
                                 z3="-0.459893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.320594"
                                 y3="-0.06991"
                                 z3="1.10303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.692236"
                                 y3="-0.944781"
                                 z3="-1.833651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.143518"
                                 y3="2.0205"
                                 z3="-0.840068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.23816"
                                 y3="-2.131366"
                                 z3="1.295783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.265335"
                                 y3="-1.394238"
                                 z3="-3.001745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.419301"
                                 y3="2.524878"
                                 z3="-0.179873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.035178"
                                 y3="-1.803165"
                                 z3="0.346521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.5943"
                                 y3="-2.296811"
                                 z3="-3.136534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.938139"
                                 y3="2.548345"
                                 z3="0.005706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.743373"
                                 y3="-3.133729"
                                 z3="-1.03478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.225377"
                                 y3="0.429728"
                                 z3="0.262554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.559507"
                                 y3="2.393576"
                                 z3="2.004148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.797414"
                                 y3="2.863021"
                                 z3="-1.938321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.11014"
                                 y3="4.331862"
                                 z3="1.533896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.314485"
                                 y3="4.782198"
                                 z3="-2.400368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.976196"
                                 y3="5.527824"
                                 z3="-0.67262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 N 4 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.3354999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16N4O4S/c28-21(14-7-2-1-3-8-14)25-19-20(15-9-6-10-16(13-15)27(30)31)32-23-24-17-11-4-5-12-18(17)26(23)22(19)29/h1-13,19-20,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,26,24,23,28,29,18,25,21,19,17,27,13,22,16,15,10,11,20,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(7,8)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,28.1,29.1,30.1,31.1/rA:48SO1O1O1O1NNN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s11;s1s6s8;s6;s8s15;s13;s13;s15;s3s7;s16;s9s17;s18;s19;s22s23;s21s24;s20;s27;s27;s28;s29;s30s31;s10;s11;s7;s17;s18;s19;s21;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.093423 10.099869 10.433349 3.470705 10.888123 2.198316 10.526846 11.586422 10.865341 12.818993 12.174463 13.090752 6.975824 6.761870 8.219616 8.334083 8.959722 5.084472 0.000000 5.941947 7.633885 5.626296 4.839999 5.772630 7.598456 5.454750 8.449758 4.662221 5.727541 4.710048 6.971025 3.451774 7.337515 8.941125 9.376826 3.930407 2.177480 9.914046 5.481703 10.721301 3.416086 1.094351 11.186037 2.171560 11.547240 5.894853 6.706069 5.939992 7.472017 6.791597 7.515512 6.185417 4.679731 5.985050 5.022370 2.501376 9.808585 11.196480 0.000000 7.414632 4.953513 9.190162 13.410796 11.768240 4.733620 7.574624 5.308851 12.160861 6.880048 7.603806 5.352292 9.107496 5.650566 3.394391 3.899402 9.861059 9.929548 2.169439 8.693935 3.452878 11.251784 11.323614 1.095153 11.944285 2.177597 9.495611 10.511216 9.525672 11.437753 10.543488 11.452871 7.200783 7.388942 7.151491 9.508725 9.585703 2.525774 4.365915 12.011723 0.000000 6.328885 8.556553 5.257481 2.421694 3.967590 8.372711 6.109705 9.081982 2.689116 6.279670 5.460076 7.761700 3.944116 7.964887 9.794281 10.145053 3.450841 3.451553 10.865315 5.656090 11.522256 2.170615 2.195943 12.152915 1.092899 12.448070 6.170545 6.537396 6.718162 7.386500 7.544888 7.857215 6.292931 5.914012 6.911053 4.326982 4.357927 10.803022 11.933677 2.537355 13.031742 0.000000 7.353662 6.443935 10.218683 13.782677 12.027288 5.281354 8.790960 4.707857 12.508534 7.759094 8.120947 6.377666 9.606689 5.591632 3.882248 3.410017 10.278092 10.491510 3.458315 9.936535 2.172651 11.671896 11.872834 2.177064 12.429529 1.095092 10.985583 12.029686 11.161206 13.114463 12.326607 13.252699 7.965026 7.939242 8.589804 9.858260 10.200790 4.367105 2.531686 12.597324 2.492286 13.511838 0.000000 7.277121 6.067772 2.514574 6.155815 5.647522 7.270113 4.012331 9.098630 5.602555 4.997904 5.941140 6.048558 5.565661 7.848631 8.417431 9.423171 5.191910 6.097649 8.829410 2.655221 10.704690 5.401980 6.271792 10.182550 5.948535 11.030605 2.163790 1.094842 3.433347 2.190026 3.921315 3.449369 4.683584 6.629528 4.460687 5.134738 6.683541 8.273365 11.515542 6.958991 10.687296 6.417766 12.073663 0.000000 6.528135 4.212192 4.052669 7.868971 7.633859 5.893530 2.642435 7.982837 7.177412 4.020522 4.648666 4.565548 4.733241 6.745190 6.919599 8.096320 5.505452 4.616162 7.151730 2.817639 9.337188 6.065276 5.287445 8.527652 5.989038 9.508503 2.193073 3.451059 1.096290 3.923661 2.167508 3.435410 4.726294 4.550678 2.156704 5.976294 4.420207 6.469469 10.247364 5.593602 8.954784 6.742112 10.546142 4.343779 0.000000 9.582549 7.718969 4.924065 7.909948 7.884423 9.326952 5.858151 11.333395 7.643851 7.109054 8.042635 7.992150 7.628088 10.069923 10.383268 11.527515 7.422991 7.832387 10.581914 4.669483 12.770626 7.428077 7.831020 11.924857 7.633546 12.933999 3.444181 2.173458 3.923217 1.095183 3.442229 2.180565 7.003864 8.535274 5.970380 7.538053 8.254864 9.849489 13.658593 8.249242 12.275069 7.903649 13.952741 2.526371 5.018759 0.000000 8.995005 6.330313 5.838894 9.294212 9.391513 8.263643 4.990435 10.423227 8.847299 6.427764 7.110738 6.903524 7.018079 9.201091 9.174858 10.434468 7.622304 6.721349 9.192928 4.739896 11.611475 7.905493 7.051193 10.511245 7.650742 11.626497 3.445789 3.922073 2.175084 3.442340 1.095322 2.179729 7.002182 7.012365 4.485147 8.109872 6.535215 8.356886 12.570916 7.122682 10.765481 8.158949 12.617589 5.016504 2.489625 4.348058 0.000000 10.281836 7.816251 6.174562 9.321318 9.505684 9.725232 6.218160 11.883892 9.050887 7.657406 8.499761 8.324922 8.202985 10.621197 10.691761 11.947901 8.406046 8.081585 10.727189 5.430422 13.153074 8.476657 8.155739 12.057851 8.358881 13.183927 3.930505 3.440257 3.440877 2.181635 2.179655 1.095552 7.908448 8.681805 5.973620 8.747040 8.192085 9.876024 14.108691 8.318980 12.299951 8.672247 14.182618 4.358395 4.336799 2.513360 2.510449 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H16N4O4S</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="1.532931"
                                 y3="-2.309261"
                                 z3="0.20947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.967997"
                                 y3="2.232674"
                                 z3="0.120841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.966165"
                                 y3="0.496465"
                                 z3="-1.429888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.84199"
                                 y3="-3.706379"
                                 z3="-0.945788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.964838"
                                 y3="-3.394271"
                                 z3="-2.201636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.972811"
                                 y3="0.140249"
                                 z3="-0.005376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.54092"
                                 y3="1.322317"
                                 z3="0.209628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.238101"
                                 y3="-1.790603"
                                 z3="-0.044395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.628993"
                                 y3="-3.291033"
                                 z3="-1.101847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.465024"
                                 y3="0.300517"
                                 z3="-0.072378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.364765"
                                 y3="-0.932804"
                                 z3="0.883142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.849677"
                                 y3="0.980075"
                                 z3="0.024454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.021427"
                                 y3="-1.534821"
                                 z3="1.004772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.011034"
                                 y3="-1.301547"
                                 z3="0.038067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.339942"
                                 y3="0.556596"
                                 z3="-0.110522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.09519"
                                 y3="-0.656707"
                                 z3="-0.157393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.668674"
                                 y3="-2.124826"
                                 z3="-0.106731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.68563"
                                 y3="-1.504579"
                                 z3="2.25647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.940701"
                                 y3="1.82516"
                                 z3="-0.178544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.7099"
                                 y3="1.381563"
                                 z3="-0.553335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.496736"
                                 y3="-0.619842"
                                 z3="-0.283146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.957458"
                                 y3="-2.661703"
                                 z3="0.06643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.986064"
                                 y3="-2.040074"
                                 z3="2.403398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.350838"
                                 y3="1.846533"
                                 z3="-0.306064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.638945"
                                 y3="-2.626827"
                                 z3="1.302276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.114836"
                                 y3="0.649518"
                                 z3="-0.357356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.627902"
                                 y3="2.53828"
                                 z3="-0.283209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.609371"
                                 y3="2.837832"
                                 z3="-1.262998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.564082"
                                 y3="3.318149"
                                 z3="0.901968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.499183"
                                 y3="3.914296"
                                 z3="-1.072314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.458504"
                                 y3="4.393282"
                                 z3="1.092565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.423528"
                                 y3="4.6976"
                                 z3="0.10413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.303609"
                                 y3="-0.062199"
                                 z3="-1.111022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.742925"
                                 y3="-0.662321"
                                 z3="1.88472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.187826"
                                 y3="2.180274"
                                 z3="0.647003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.201344"
                                 y3="-2.172002"
                                 z3="-1.093275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.183961"
                                 y3="-1.056161"
                                 z3="3.121869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.349193"
                                 y3="2.740962"
                                 z3="-0.134445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.073364"
                                 y3="-1.548101"
                                 z3="-0.320688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.485286"
                                 y3="-2.0027"
                                 z3="3.376529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.863394"
                                 y3="2.812536"
                                 z3="-0.365101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.642662"
                                 y3="-3.052653"
                                 z3="1.377466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.203652"
                                 y3="0.713246"
                                 z3="-0.455563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.655017"
                                 y3="2.210759"
                                 z3="-2.159309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.847296"
                                 y3="3.07444"
                                 z3="1.694859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.250444"
                                 y3="4.142722"
                                 z3="-1.835763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.408781"
                                 y3="4.987509"
                                 z3="2.011343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.11588"
                                 y3="5.533414"
                                 z3="0.253459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 N 4 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.3354999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16N4O4S/c28-21(14-7-2-1-3-8-14)25-19-20(15-9-6-10-16(13-15)27(30)31)32-23-24-17-11-4-5-12-18(17)26(23)22(19)29/h1-13,19-20,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,26,24,23,28,29,18,25,21,19,17,27,13,22,16,15,10,11,20,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(7,8)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,28.1,29.1,30.1,31.1/rA:48SO1O1O1O1NNN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s11;s1s6s8;s6;s8s15;s13;s13;s15;s3s7;s16;s9s17;s18;s19;s22s23;s21s24;s20;s27;s27;s28;s29;s30s31;s10;s11;s7;s17;s18;s19;s21;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1732934 0.0839617 0.0625450</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= 26106 NPrTT= 135140 LenC2= 20571 LenP2D= 61783.</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= 6.54D-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= 332 333 335 335 335 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1801.39109236570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1800.18067309042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.210419275282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1801.18903202066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.008358930247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1800.74344898100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.445583039667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.07118044144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.327731460438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.06809860444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003081836991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.09515141453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027052810085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.09797691703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002825502504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.09981605208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001839135050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10009766286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281610781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10012550253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027839662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10013069812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005195594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10003350697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097191149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10005224241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018735438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10003748918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014753230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10005440376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016914577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10005519170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000787944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10005527588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10005527953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10005527963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10005527967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.10005527978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</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">-1802.10005528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.794464317567e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.057080613905e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.798045650279e+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=      412354 IEndB=      412354 NGot=   402653184 MDV=   402387431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402387431 LenY=   402257390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652340 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= 660000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 1.05D+03 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 8.91D+02 8.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 1.66D+00 7.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 2.23D-03 2.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">131 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 5.55D-07 4.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 4.42D-11 4.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 8.51D-15 8.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 744 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 326.25 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">465.005 8.058 298.488 -6.761 21.268 215.246</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">823.992 16.913 597.734 -20.482 89.682 488.353</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">PT16022.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T21:33:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-88.13421 -18.80064 -18.80001 -18.79686 -18.75430 -14.21091 -14.10298 -14.04997 -14.02271 -10.05958 -10.02217 -10.01938 -9.99474 -9.98799 -9.98004 -9.96977 -9.95819 -9.95520 -9.94623 -9.94439 -9.94394 -9.94174 -9.93840 -9.93265 -9.92875 -9.92830 -9.92775 -9.92456 -9.92430 -9.92400 -9.92330 -9.92321 -7.73514 -5.75845 -5.75362 -5.74403 -1.10990 -1.01494 -0.96870 -0.96284 -0.95461 -0.87545 -0.85565 -0.82946 -0.80234 -0.79699 -0.78133 -0.74669 -0.72550 -0.72183 -0.70386 -0.69555 -0.69097 -0.68323 -0.65198 -0.63508 -0.62892 -0.58820 -0.57890 -0.57165 -0.56548 -0.56175 -0.55472 -0.54193 -0.52778 -0.50942 -0.50202 -0.48908 -0.47629 -0.46872 -0.46792 -0.46403 -0.45965 -0.45311 -0.44418 -0.43998 -0.42983 -0.42442 -0.42195 -0.42084 -0.41473 -0.41207 -0.40596 -0.40275 -0.39399 -0.39301 -0.38798 -0.38188 -0.37117 -0.36099 -0.35864 -0.35413 -0.34354 -0.34320 -0.33631 -0.33388 -0.33197 -0.33061 -0.32535 -0.31893 -0.29892 -0.27170 -0.26720 -0.26593 -0.26443 -0.25968 -0.25633 -0.24838 -0.24648 -0.24581 -0.24200 -0.23795 -0.23309 -0.22567 -0.21472</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.13846 -0.11129 -0.09130 -0.08092 -0.06616 -0.05757 -0.05565 -0.04100 -0.03078 -0.00966 -0.00714 0.00798 0.04870 0.05206 0.06595 0.07309 0.07526 0.08353 0.09008 0.09156 0.09438 0.09547 0.10417 0.11333 0.11560 0.11869 0.12090 0.12500 0.12948 0.13199 0.13653 0.14131 0.14326 0.14522 0.15040 0.15339 0.16103 0.16780 0.17104 0.17789 0.18215 0.19280 0.19458 0.20178 0.21046 0.21108 0.22074 0.22476 0.22876 0.23423 0.23870 0.24299 0.24809 0.25120 0.25567 0.26142 0.26580 0.26871 0.27104 0.27785 0.27852 0.28466 0.28871 0.29317 0.29852 0.30333 0.30514 0.31356 0.31780 0.32077 0.32175 0.32755 0.32957 0.33500 0.33669 0.34071 0.34354 0.34478 0.35021 0.35339 0.35587 0.35945 0.36035 0.36216 0.37059 0.37416 0.37510 0.37739 0.38380 0.38776 0.39007 0.39507 0.39841 0.39906 0.40224 0.40470 0.40930 0.41536 0.41802 0.42156 0.42292 0.42716 0.43217 0.44441 0.45096 0.45878 0.46842 0.47587 0.48026 0.48339 0.49212 0.49997 0.50620 0.51088 0.51287 0.52783 0.53525 0.54327 0.54829 0.56207 0.56632 0.56786 0.57646 0.57781 0.58844 0.59358 0.59528 0.60063 0.60270 0.60442 0.61030 0.61585 0.62651 0.63064 0.64506 0.65511 0.65794 0.66349 0.67271 0.67928 0.68186 0.68476 0.69083 0.70120 0.72032 0.72994 0.73808 0.75685 0.76161 0.78069 0.78322 0.78952 0.80764 0.81912 0.82554 0.83660 0.84901 0.86193 0.87152 0.89325 0.90116 0.90655 0.91101 0.92009 0.92685 0.93446 0.93823 0.94384 0.95488 0.96243 0.97146 0.97764 0.98550 0.99156 1.00210 1.01599 1.02409 1.03774 1.05960 1.06876 1.08230 1.08709 1.10637 1.12604 1.12983 1.14093 1.15058 1.15936 1.17982 1.20289 1.22108 1.23853 1.25455 1.28168 1.30807 1.31849 1.33820 1.37344 1.38146 1.42249 1.44779 1.46244 1.47321 1.47631 1.54398 1.56897 1.65501 1.72967 1.75231 5.10373 5.13028 5.25593 7.47049 22.25718 22.29852 22.32593 22.42996 22.43764 22.47980 22.52287 22.52717 22.53069 22.53607 22.56419 22.57870 22.59045 22.62268 22.63336 22.64605 22.65431 22.66285 22.66682 22.67748 22.75218 22.75627 22.75701 31.34578 31.46650 31.50815 31.54165 41.44930 41.50030 41.55438 41.56369 191.73593</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.359694 -0.215562 -0.268855 -0.207202 -0.194055 -0.215729 -0.431805 0.009506 0.021339 -0.093181 -0.748521 0.078000 0.633009 -0.217239 0.342852 -0.033758 -0.416347 -0.452005 -0.333762 0.189358 -0.329142 0.367222 -0.189571 -0.216981 -0.381629 -0.222091 0.264205 -0.334715 -0.356836 -0.224685 -0.235592 -0.223283 0.320198 0.310450 0.341334 0.308933 0.242357 0.292056 0.259329 0.240567 0.231955 0.290334 0.234152 0.276713 0.224407 0.236675 0.232220 0.235682</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.359694 -0.215562 -0.268855 -0.207202 -0.194055 -0.215729 -0.090471 0.009506 0.021339 0.227017 -0.438072 0.078000 0.633009 -0.217239 0.342852 -0.033758 -0.107414 -0.209649 -0.041706 0.189358 -0.069813 0.367222 0.050996 0.014973 -0.091295 0.012061 0.264205 -0.058002 -0.132430 0.011990 -0.003371 0.012400</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.98511841e-01 2.30146816e+00 2.24279335e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.65005434e+02 8.05787980e+00 2.98487938e+02 -6.76141673e+00 2.12682445e+01 2.15246290e+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">-6.0101 -3.2762 -0.0015 -0.0007 -0.0004 2.3738 18.1760 22.3908 22.6761</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">18.1219 22.2549 22.5927 26.1007 31.1859 42.9748 65.2972 75.3371 86.3425 93.4459 112.2252 129.6888 143.3563 162.5145 169.3484 178.9106 206.0708 239.3180 262.2457 264.9211 278.5711 310.2307 336.9691 347.6706 377.5022 394.1416 397.8840 403.7167 416.7688 423.5326 427.7787 437.4409 456.4543 501.9699 508.2411 524.8955 562.0101 571.3793 587.8093 591.0146 614.3111 618.6561 623.8953 641.2367 651.5198 664.0152 677.0957 680.4743 688.7888 697.6628 704.2236 742.2319 753.0174 762.0314 772.4152 775.8859 795.6199 817.2390 821.9086 857.0614 869.0784 880.9571 890.9594 923.4952 928.5514 939.5996 946.2745 956.5491 980.1322 987.3813 989.6521 989.8070 990.1962 999.6058 1008.5535 1011.7544 1018.7974 1025.4155 1070.3296 1085.2326 1087.2418 1092.4250 1097.7759 1150.1925 1157.7633 1161.1762 1171.4787 1175.3395 1176.3096 1182.8416 1191.4278 1206.5426 1212.7543 1224.4379 1233.3635 1261.3649 1288.1044 1289.2620 1303.9435 1318.5937 1339.6453 1348.4778 1375.7866 1386.4548 1395.4495 1401.8519 1432.4357 1437.5415 1439.1375 1457.2148 1462.2220 1465.0432 1478.5382 1486.4346 1568.5268 1590.5561 1592.2564 1601.1542 1606.3175 1611.4517 1616.5535 1619.8037 2959.3610 3039.8334 3125.0575 3134.4617 3135.6144 3140.6834 3148.5474 3159.3797 3160.6991 3161.9227 3172.1129 3178.0058 3183.7853 3188.6435 3202.0814 3492.0035</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">5.5883 5.7811 5.5918 7.3930 7.1802 8.2517 9.5457 8.3371 6.0588 8.0255 8.5240 7.9701 6.3877 6.5049 5.7961 5.7495 7.5015 5.8549 5.2447 7.0112 6.3053 6.4752 5.9843 9.9750 8.4582 7.5658 5.5320 3.3641 5.2153 6.4041 3.7012 3.4251 4.0199 6.9212 6.1635 5.7640 8.1565 3.9195 1.6997 4.1023 6.0630 5.3652 7.0651 7.8871 7.6264 5.8613 7.6245 3.9083 4.2552 2.9220 1.5619 4.6952 7.5966 2.6153 1.7227 6.6727 2.4256 2.8993 2.1304 1.2502 7.1323 1.4011 6.2988 2.4088 2.5709 1.4306 1.4107 1.3762 4.3911 1.5020 1.3632 4.0503 6.0282 1.3689 1.3437 2.1276 3.8498 2.6686 3.0823 1.6645 1.7150 2.0812 2.3006 1.8740 1.7173 1.6046 3.1285 1.0582 1.2812 1.4771 1.1978 2.2563 2.9922 2.7385 2.3748 1.7353 1.5860 1.8946 1.3963 1.3313 1.4208 7.0129 11.2392 9.3087 5.8825 5.3019 2.2129 2.8407 2.5987 3.1040 2.1041 5.4848 2.7952 2.3479 6.6684 8.0729 6.4985 7.1811 6.8588 5.9960 7.1133 8.3188 1.0808 1.0864 1.0867 1.0893 1.0878 1.0868 1.0922 1.0927 1.0960 1.0932 1.1008 1.0975 1.0923 1.0966 1.0958 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0011 0.0017 0.0017 0.0030 0.0041 0.0090 0.0240 0.0279 0.0266 0.0413 0.0633 0.0790 0.0773 0.1012 0.0979 0.1084 0.1877 0.1976 0.2125 0.2899 0.2883 0.3672 0.4004 0.7104 0.7102 0.6925 0.5160 0.3231 0.5337 0.6768 0.3990 0.3862 0.4935 1.0275 0.9380 0.9357 1.5179 0.7539 0.3460 0.8443 1.3481 1.2099 1.6203 1.9108 1.9073 1.5226 2.0595 1.0663 1.1894 0.8380 0.4564 1.5240 2.5379 0.8948 0.6056 2.3667 0.9046 1.1409 0.8479 0.5411 3.1739 0.6407 2.9459 1.2104 1.3060 0.7441 0.7443 0.7419 2.4854 0.8627 0.7866 2.3380 3.4824 0.8059 0.8053 1.2832 2.3543 1.6532 2.0805 1.1550 1.1944 1.4633 1.6335 1.4607 1.3562 1.2747 2.5296 0.8613 1.0445 1.2177 1.0018 1.9352 2.5929 2.4190 2.1284 1.6267 1.5505 1.8555 1.3988 1.3638 1.5023 7.5134 12.5340 10.5427 6.7490 6.1388 2.6752 3.4588 3.1712 3.8834 2.6505 6.9360 3.6002 3.0565 9.6662 12.0331 9.7072 10.8470 10.4270 9.1738 10.9522 12.8598 5.5768 5.9150 6.2529 6.3057 6.3014 6.3159 6.3794 6.4262 6.4509 6.4394 6.5262 6.5305 6.5237 6.5691 6.6198 7.7313</array>
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                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.3354999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H16N4O4S/c28-21(14-7-2-1-3-8-14)25-19-20(15-9-6-10-16(13-15)27(30)31)32-23-24-17-11-4-5-12-18(17)26(23)22(19)29/h1-13,19-20,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,26,24,23,28,29,18,25,21,19,17,27,13,22,16,15,10,11,20,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(7,8)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.2,28.1,29.1,30.1,31.1/rA:48SO1O1O1O1NNN2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s11;s1s6s8;s6;s8s15;s13;s13;s15;s3s7;s16;s9s17;s18;s19;s22s23;s21s24;s20;s27;s27;s28;s29;s30s31;s10;s11;s7;s17;s18;s19;s21;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
