<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071259</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.0837"
                        y3="1.2796"
                        z3="0.3426"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.6289"
                        y3="2.6405"
                        z3="-1.6722"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.5382"
                        y3="-3.3398"
                        z3="0.0818"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.5011"
                        y3="-2.0144"
                        z3="-2.3641"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.0446"
                        y3="-2.3380"
                        z3="-0.7079"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.0820"
                        y3="-0.6351"
                        z3="2.5464"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.9720"
                        y3="-1.2984"
                        z3="-0.6506"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.2557"
                        y3="-1.1017"
                        z3="0.2742"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.7903"
                        y3="-1.1300"
                        z3="0.6499"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.0044"
                        y3="1.2207"
                        z3="-0.4789"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.8540"
                        y3="0.2107"
                        z3="-0.2862"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.2520"
                        y3="2.3545"
                        z3="0.1778"/>
                  <atom elementType="N"
                        id="a13"
                        x3="4.9063"
                        y3="-1.6509"
                        z3="0.1891"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-6.3542"
                        y3="2.0925"
                        z3="0.8696"/>
                  <atom elementType="N"
                        id="a15"
                        x3="5.3096"
                        y3="1.5102"
                        z3="0.5507"/>
                  <atom elementType="N"
                        id="a16"
                        x3="6.2220"
                        y3="3.6623"
                        z3="0.1957"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.5689"
                        y3="-0.2299"
                        z3="1.2098"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.5014"
                        y3="-1.3390"
                        z3="1.3088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.4915"
                        y3="-2.1974"
                        z3="0.4742"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3223"
                        y3="-0.7166"
                        z3="-0.4727"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6470"
                        y3="0.5898"
                        z3="-0.6212"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.8045"
                        y3="1.7337"
                        z3="-0.0610"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.8608"
                        y3="1.0922"
                        z3="-1.3655"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.0693"
                        y3="-1.7771"
                        z3="-1.1654"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.9406"
                        y3="-0.8002"
                        z3="1.3455"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.1421"
                        y3="-0.6338"
                        z3="0.4514"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.4821"
                        y3="0.6667"
                        z3="-0.1347"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.6881"
                        y3="0.8051"
                        z3="0.5708"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.0060"
                        y3="1.0769"
                        z3="-1.3434"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.8557"
                        y3="0.1299"
                        z3="1.1422"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.4612"
                        y3="2.5976"
                        z3="-0.1721"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.7517"
                        y3="-2.4607"
                        z3="-0.8848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.1312"
                        y3="-0.0714"
                        z3="2.1377"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.6218"
                        y3="-1.7342"
                        z3="2.3253"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.7348"
                        y3="2.5437"
                        z3="-0.7943"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.2832"
                        y3="2.1358"
                        z3="0.8384"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.8599"
                        y3="-1.2219"
                        z3="-0.3611"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.6855"
                        y3="2.0676"
                        z3="-1.8334"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.1552"
                        y3="0.4157"
                        z3="-2.1759"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.9699"
                        y3="-2.7175"
                        z3="-2.8622"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.3482"
                        y3="0.5695"
                        z3="-2.0350"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.4013"
                        y3="0.7937"
                        z3="1.8201"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.5452"
                        y3="-0.1862"
                        z3="0.3531"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.5522"
                        y3="-0.7554"
                        z3="1.7096"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.1547"
                        y3="-2.8451"
                        z3="0.0573"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.5851"
                        y3="-2.1926"
                        z3="-1.5396"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.1499"
                        y3="-3.2297"
                        z3="-1.3792"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.3127"
                        y3="4.4836"
                        z3="-0.3932"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.7308"
                        y3="3.6777"
                        z3="1.0735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 9 O 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.35849999999976</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/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14,19,28H,3-4,17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,32,23,22,29,28,21,27,26,18,20,25,19,17,24,31,16,15,9,14,11,13,12,10,8,6,3,4,5,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,21.2,22.2,23.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2N2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s7;s12;;;s1s8;s9s17;s3s8s18;s8;s20;s1s21;s10s21;s4s5s20;s6s9;s13s25;s15s26;s11s14;s2s27;s28;s2s15s16;s7;s17;s18;s22;s22;s9;s23;s23;s4;s29;s30;s30;s30;s32;s32;s32;s16;s16;/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-5335.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=000071259.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000071259</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 16 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 27 28 29 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">17 22 29 31 19 24 40 24 25 13 32 17 19 20 18 25 37 11 12 23 28 14 26 28 27 31 31 48 49 18 33 19 34 21 24 22 23 35 36 38 39 26 27 29 30 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8072 1.8249 1.7149 1.7161 1.2088 1.3476 0.9809 1.2145 1.2204 1.4018 1.4191 1.4516 1.3508 1.3579 1.4626 1.3841 1.0176 1.3338 1.3334 1.4527 1.3355 1.3274 1.299 1.3631 1.366 1.3145 1.3593 1.0147 1.0147 1.5445 1.0965 1.5554 1.0972 1.3543 1.4705 1.5271 1.5099 1.0948 1.0953 1.0959 1.0959 1.5069 1.4664 1.3623 1.4648 1.081 1.0945 1.0945 1.0944 1.0944 1.0933 1.0945</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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">17 29 24 13 17 17 19 18 18 25 11 11 12 10 10 7 12 27 31 31 48 1 1 1 8 8 18 9 9 9 17 17 19 3 3 8 8 8 21 20 20 22 1 1 1 21 21 35 10 10 10 21 21 38 4 4 5 6 6 9 13 13 25 15 15 26 11 11 14 2 2 27 28 28 28 42 42 43 2 2 15 7 7 7 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 4 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">22 31 40 32 19 20 20 25 37 37 12 23 23 28 14 26 28 31 48 49 49 8 18 33 18 33 33 17 19 34 19 34 34 8 18 18 21 24 24 22 23 23 21 35 36 35 36 36 21 38 39 38 39 39 5 20 20 9 26 26 25 27 27 26 29 29 14 30 30 27 41 41 42 43 44 43 44 44 15 16 16 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">93.486 89.1848 112.1099 108.0958 97.1268 123.7694 139.1037 122.6855 119.6685 117.6451 117.0283 121.5085 121.4632 98.8307 104.0647 111.797 105.9951 107.7448 121.8023 121.7764 116.4212 108.6261 116.392 115.025 86.4401 112.9308 113.8868 118.6333 113.5587 111.8468 85.3853 113.2076 111.615 134.1614 136.0881 89.5949 121.4807 116.9743 121.4806 123.3711 124.5945 112.0303 114.5165 105.7949 108.775 110.0962 109.5776 107.83 111.188 107.9241 107.1233 112.2113 112.0292 106.0606 126.3218 109.3786 124.2996 128.5385 118.4593 113.0021 120.1614 118.5092 121.3286 119.1784 118.0959 122.7257 114.0812 122.8888 123.0297 108.5243 121.7589 129.7168 111.0637 110.7335 110.7353 107.9188 107.9226 108.3514 116.4502 119.236 124.3139 110.3617 108.472 110.3599 108.7245 110.1533 108.7171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">22 22 22 17 17 17 31 31 29 29 40 40 32 13 13 13 19 19 19 20 20 20 17 17 20 20 17 17 19 19 25 25 25 37 37 37 18 18 37 37 12 23 11 23 11 11 11 12 12 12 10 10 10 7 7 12 12 31 31 27 27 48 48 49 49 1 1 1 8 8 8 33 33 33 9 9 17 17 34 34 8 8 24 24 8 8 21 21 20 20 20 23 23 23 20 20 20 22 22 22 6 6 9 9 13 13 25 25 15 15 26 26 11 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">17 17 17 22 22 22 29 29 31 31 24 24 13 32 32 32 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 25 25 25 25 11 11 12 12 23 23 23 23 23 23 28 28 14 26 26 28 28 27 27 31 31 31 31 31 31 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">8 18 33 21 35 36 27 41 15 16 5 20 26 45 46 47 1 18 33 1 18 33 3 18 3 18 21 24 21 24 17 19 34 17 19 34 6 26 6 26 28 28 14 14 21 38 39 21 38 39 14 30 28 25 27 11 30 26 29 2 16 2 15 2 15 9 19 34 9 19 34 9 19 34 3 8 3 8 3 8 22 23 22 23 4 5 4 5 1 35 36 1 35 36 10 38 39 10 38 39 13 27 13 27 15 29 15 29 2 41 2 41 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">60.9927 156.3924 -66.6761 -46.6876 -168.1189 76.2704 -0.0041 179.9548 0.0042 -179.9845 0.0431 -179.9658 179.9972 -60.9952 179.9929 60.9909 126.3302 9.6496 -104.8198 -53.5986 -170.2792 75.2514 174.5864 -9.5628 -5.504 170.3468 14.7705 -168.1079 -165.1216 12.0001 103.9621 -158.1023 -30.6739 -75.6801 22.2555 149.6839 -0.0038 -179.8872 179.6453 -0.2382 -0.0302 -179.9769 0.034 179.9807 -89.9996 146.5308 32.7083 90.0561 -33.4136 -147.2361 0.0148 -179.7712 -0.0207 -179.6753 0.0094 0.0038 179.7894 -179.996 -0.0007 -0.0028 179.9853 -0.0475 179.9648 -179.958 0.0543 -3.0007 -117.3809 131.0578 106.048 -8.3323 -119.8935 -140.412 105.2077 -6.3535 65.3566 -110.3514 -175.3501 8.9419 -62.1923 122.0998 4.5764 -176.216 -172.4156 6.792 -87.1116 92.8797 90.0101 -89.9986 18.9596 138.0001 -103.5643 -160.3368 -41.2963 77.1393 90.1445 -148.8711 -29.6895 -90.5694 30.4151 149.5966 89.7766 -89.8991 -90.327 89.9972 -89.6813 90.3236 89.9997 -89.9954 0.0037 -179.9509 179.9988 0.0443 179.8841 -60.227 59.9893 0.1172 120.006 -119.7777</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">267</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 27495 NPrTT= 140377 LenC2= 19964 LenP2D= 58841.</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= 370 RedAO= T EigKep= 9.59D-04 NBF= 370</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 25 out of a maximum of 267</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="141">0.00096 0.00366 0.00449 0.00704 0.00790 0.00820 0.00960 0.00997 0.01105 0.01116 0.01226 0.01252 0.01319 0.01469 0.01497 0.01637 0.01695 0.01736 0.01912 0.01994 0.02044 0.02096 0.02164 0.02190 0.02254 0.02273 0.02357 0.02404 0.02450 0.02619 0.03468 0.03515 0.03810 0.04105 0.04822 0.05055 0.05289 0.05319 0.05568 0.06301 0.06589 0.07080 0.07245 0.07504 0.07680 0.07848 0.08820 0.09981 0.10250 0.10874 0.11100 0.11787 0.12177 0.12862 0.13357 0.15515 0.15613 0.15901 0.15982 0.16002 0.16008 0.16012 0.16014 0.16018 0.16166 0.17609 0.18299 0.20873 0.21436 0.22037 0.22119 0.22642 0.23506 0.23948 0.24091 0.24485 0.24875 0.24913 0.24985 0.25006 0.25046 0.25116 0.25264 0.25376 0.25470 0.25758 0.26268 0.26665 0.27192 0.28662 0.29057 0.30984 0.31509 0.32019 0.33546 0.33946 0.33995 0.34066 0.34155 0.34191 0.34271 0.34275 0.34293 0.34298 0.34307 0.34310 0.34400 0.34837 0.35514 0.35880 0.36102 0.36426 0.37347 0.39092 0.39934 0.42501 0.44045 0.44799 0.45189 0.45199 0.47052 0.47580 0.47837 0.48495 0.50168 0.51208 0.51398 0.52896 0.53452 0.54156 0.54595 0.55329 0.57903 0.59540 0.62398 0.62963 0.65492 0.79168 0.92688 0.96479 0.99575</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.38943567D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106832 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="257">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 A87 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</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">0.000106 0.000014 0.006735 0.001068</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">-1.388499e-07</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 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 27 28 29 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">17 22 29 31 19 24 40 24 25 13 32 17 19 20 18 25 37 11 12 23 28 14 26 28 27 31 31 48 49 18 33 19 34 21 24 22 23 35 36 38 39 26 27 29 30 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.894 1.9005 1.7925 1.8658 1.2367 1.4052 0.9961 1.2477 1.2697 1.424 1.4811 1.4759 1.4364 1.4106 1.4344 1.3887 1.027 1.3731 1.3949 1.4744 1.3707 1.3566 1.3327 1.3989 1.4159 1.3157 1.3746 1.0149 1.0175 1.579 1.0999 1.5713 1.1046 1.3783 1.5001 1.5228 1.5232 1.1041 1.1058 1.1051 1.0973 1.5272 1.4704 1.3978 1.4945 1.086 1.1008 1.1039 1.1036 1.1038 1.1009 1.1038</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">17 29 24 13 17 17 19 18 18 25 11 11 12 10 10 7 12 27 31 31 48 1 1 1 8 8 18 9 9 9 17 17 19 3 3 8 8 8 21 20 20 22 1 1 1 21 21 35 10 10 10 21 21 38 4 4 5 6 6 9 13 13 25 15 15 26 11 11 14 2 2 27 28 28 28 42 42 43 2 2 15 7 7 7 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 4 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">22 31 40 32 19 20 20 25 37 37 12 23 23 28 14 26 28 31 48 49 49 8 18 33 18 33 33 17 19 34 19 34 34 8 18 18 21 24 24 22 23 23 21 35 36 35 36 36 21 38 39 38 39 39 5 20 20 9 26 26 25 27 27 26 29 29 14 30 30 27 41 41 42 43 44 43 44 44 15 16 16 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">91.4087 86.4929 108.4158 107.8852 94.5786 126.6186 133.3836 121.4013 122.3635 116.1603 113.7115 123.6541 122.6277 101.9893 104.9239 116.9544 107.3109 112.2222 122.0315 118.0188 119.9495 109.9498 115.445 109.2164 88.5781 114.5844 117.6368 120.1057 117.5143 107.9243 85.5846 111.4359 113.0275 132.5469 137.0415 90.3041 120.4308 112.6608 126.8415 123.2826 123.3157 113.3906 116.784 105.1649 106.982 109.9752 110.4035 106.9971 112.0726 105.2887 108.9452 110.0389 112.1719 108.0207 122.1254 113.2433 124.6278 121.772 123.9516 114.2763 110.7669 129.3186 119.9144 120.656 115.1026 124.2414 112.0636 124.4334 123.5011 111.7772 121.018 127.2001 109.229 111.158 111.2457 108.6852 108.9029 107.5523 114.4046 120.1133 125.4821 110.5158 104.2054 110.4817 110.623 110.26 110.6162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">22 22 22 17 17 17 31 31 29 29 40 40 32 13 13 13 19 19 19 20 20 20 17 17 20 20 17 17 19 19 25 25 25 37 37 37 18 18 37 37 12 23 11 23 11 11 11 12 12 12 10 10 10 7 7 12 12 31 31 27 27 48 48 49 49 1 1 1 8 8 8 33 33 33 9 9 17 17 34 34 8 8 24 24 8 8 21 21 20 20 20 23 23 23 20 20 20 22 22 22 6 6 9 9 13 13 25 25 15 15 26 26 11 11 11 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">17 17 17 22 22 22 29 29 31 31 24 24 13 32 32 32 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 25 25 25 25 11 11 12 12 23 23 23 23 23 23 28 28 14 26 26 28 28 27 27 31 31 31 31 31 31 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">8 18 33 21 35 36 27 41 15 16 5 20 26 45 46 47 1 18 33 1 18 33 3 18 3 18 21 24 21 24 17 19 34 17 19 34 6 26 6 26 28 28 14 14 21 38 39 21 38 39 14 30 28 25 27 11 30 26 29 2 16 2 15 2 15 9 19 34 9 19 34 9 19 34 3 8 3 8 3 8 22 23 22 23 4 5 4 5 1 35 36 1 35 36 10 38 39 10 38 39 13 27 13 27 15 29 15 29 2 41 2 41 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">56.2404 154.489 -70.2884 -49.1047 -171.3329 75.1233 0.2049 -179.0625 -0.185 179.8234 -0.3442 179.0012 179.1813 -60.7573 -179.6163 61.5495 108.9626 -7.6658 -127.5935 -47.6797 -164.3082 75.7641 -168.9242 7.7017 -14.8909 161.735 12.0489 -165.1762 -135.0097 47.7652 121.0345 -137.3307 -8.1296 -62.2344 39.4005 168.6016 -2.0761 177.9558 -179.0001 1.0318 0.2959 179.371 -0.3209 -179.4068 -73.5004 166.8845 51.2322 105.4941 -14.1209 -129.7733 -0.1603 179.3571 0.1972 -178.7418 1.1509 -0.0248 -179.5475 -179.9542 0.0557 0.1114 -179.8975 -0.2393 179.7701 179.5876 -0.403 14.9192 -104.4757 142.4965 126.3978 7.0029 -106.0248 -116.4239 124.1813 11.1535 47.3527 -128.9993 169.1575 -7.1945 -79.4063 104.2416 0.8585 -177.8435 177.6585 -1.0436 -149.8499 29.4764 33.14 -147.5337 25.8706 145.5585 -96.598 -155.3111 -35.6233 82.2202 133.1332 -110.0735 10.2066 -45.6846 71.1087 -168.6112 178.2774 -1.6268 -1.7553 178.3404 7.7429 -172.2679 -172.3728 7.6164 -0.1998 179.012 179.8105 -0.9777 177.7223 -62.3556 57.4746 -2.8141 117.108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.0837"
                                 y3="1.2796"
                                 z3="0.3426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.6289"
                                 y3="2.6405"
                                 z3="-1.6722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.5382"
                                 y3="-3.3398"
                                 z3="0.0818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.5011"
                                 y3="-2.0144"
                                 z3="-2.3641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.0446"
                                 y3="-2.3380"
                                 z3="-0.7079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.0820"
                                 y3="-0.6351"
                                 z3="2.5464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.9720"
                                 y3="-1.2984"
                                 z3="-0.6506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.2557"
                                 y3="-1.1017"
                                 z3="0.2742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.7903"
                                 y3="-1.1300"
                                 z3="0.6499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.0044"
                                 y3="1.2207"
                                 z3="-0.4789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.8540"
                                 y3="0.2107"
                                 z3="-0.2862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.2520"
                                 y3="2.3545"
                                 z3="0.1778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.9063"
                                 y3="-1.6509"
                                 z3="0.1891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.3542"
                                 y3="2.0925"
                                 z3="0.8696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="5.3096"
                                 y3="1.5102"
                                 z3="0.5507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="6.2220"
                                 y3="3.6623"
                                 z3="0.1957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.5689"
                                 y3="-0.2299"
                                 z3="1.2098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.5014"
                                 y3="-1.3390"
                                 z3="1.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.4915"
                                 y3="-2.1974"
                                 z3="0.4742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3223"
                                 y3="-0.7166"
                                 z3="-0.4727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.6470"
                                 y3="0.5898"
                                 z3="-0.6212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.8045"
                                 y3="1.7337"
                                 z3="-0.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.8608"
                                 y3="1.0922"
                                 z3="-1.3655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.0693"
                                 y3="-1.7771"
                                 z3="-1.1654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.9406"
                                 y3="-0.8002"
                                 z3="1.3455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.1421"
                                 y3="-0.6338"
                                 z3="0.4514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.4821"
                                 y3="0.6667"
                                 z3="-0.1347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.6881"
                                 y3="0.8051"
                                 z3="0.5708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.0060"
                                 y3="1.0769"
                                 z3="-1.3434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.8557"
                                 y3="0.1299"
                                 z3="1.1422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.4612"
                                 y3="2.5976"
                                 z3="-0.1721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.7517"
                                 y3="-2.4607"
                                 z3="-0.8848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.1312"
                                 y3="-0.0714"
                                 z3="2.1377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.6218"
                                 y3="-1.7342"
                                 z3="2.3253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.7348"
                                 y3="2.5437"
                                 z3="-0.7943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.2832"
                                 y3="2.1358"
                                 z3="0.8384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.8599"
                                 y3="-1.2219"
                                 z3="-0.3611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.6855"
                                 y3="2.0676"
                                 z3="-1.8334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.1552"
                                 y3="0.4157"
                                 z3="-2.1759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.9699"
                                 y3="-2.7175"
                                 z3="-2.8622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.3482"
                                 y3="0.5695"
                                 z3="-2.0350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.4013"
                                 y3="0.7937"
                                 z3="1.8201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.5452"
                                 y3="-0.1862"
                                 z3="0.3531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.5522"
                                 y3="-0.7554"
                                 z3="1.7096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.1547"
                                 y3="-2.8451"
                                 z3="0.0573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.5851"
                                 y3="-2.1926"
                                 z3="-1.5396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.1499"
                                 y3="-3.2297"
                                 z3="-1.3792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.3127"
                                 y3="4.4836"
                                 z3="-0.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.7308"
                                 y3="3.6777"
                                 z3="1.0735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 9 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.35849999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14,19,28H,3-4,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,32,23,22,29,28,21,27,26,18,20,25,19,17,24,31,16,15,9,14,11,13,12,10,8,6,3,4,5,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,21.2,22.2,23.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2N2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s7;s12;;;s1s8;s9s17;s3s8s18;s8;s20;s1s21;s10s21;s4s5s20;s6s9;s13s25;s15s26;s11s14;s2s27;s28;s2s15s16;s7;s17;s18;s22;s22;s9;s23;s23;s4;s29;s30;s30;s30;s32;s32;s32;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.568748 6.084512 5.560114 7.562390 6.586186 0.000000 4.640078 3.932899 5.418879 7.346101 8.442176 2.347944 2.237103 5.420939 2.411759 9.378864 10.058790 9.861740 1.298959 10.852646 2.443287 4.779942 4.788719 3.806197 4.890359 6.530642 6.981371 6.421033 8.386096 7.478333 1.506886 0.000000 4.631414 2.506261 6.426689 7.805357 9.058774 3.292911 2.519439 6.018038 3.330092 9.508894 10.347263 9.884282 2.378248 10.975742 1.366024 3.479948 5.303223 4.685349 5.771527 6.951807 7.146094 6.376932 8.443927 8.003633 2.592105 1.466429 0.000000 6.625355 11.682219 7.432401 5.839023 4.301423 10.071347 12.891651 5.764966 8.696789 2.027175 1.335471 2.148831 11.857814 1.363147 12.018418 13.227811 6.238923 7.538615 6.886377 4.739691 4.218733 5.011090 3.438795 4.772616 9.792293 10.926020 11.193313 0.000000 4.428242 1.714922 6.495243 7.276010 8.767985 4.349168 3.160250 5.920170 3.708501 9.052919 9.954274 9.468731 3.255762 10.642488 2.339816 3.736814 5.399654 5.015273 5.852539 6.634918 6.709787 5.986472 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2442063 0.0541355 0.0488521</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">104.1081 4.4375 -12.7339 175.3639 -5.2285 -79.7490 -101.8760 -58.8046 -29.6571 41.2195</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19674.9891 -3797.9076 -1480.8885 863.5918 67.8562 480.0066 114.7641 236.0783 151.6190 -3733.2831 -3878.1524 -805.6931 93.1951 205.7539 19.6999</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.674703"
                                 y3="0.687283"
                                 z3="-0.91286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="7.07914"
                                 y3="2.487476"
                                 z3="2.556169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.283631"
                                 y3="-3.056517"
                                 z3="1.375329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.649723"
                                 y3="-3.791321"
                                 z3="-0.052745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.803211"
                                 y3="-3.377286"
                                 z3="2.07051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.831897"
                                 y3="0.878837"
                                 z3="2.548267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.065555"
                                 y3="-0.101395"
                                 z3="-1.583871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.310004"
                                 y3="-1.242312"
                                 z3="0.970267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.846913"
                                 y3="-0.242901"
                                 z3="0.76811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.345209"
                                 y3="-0.233388"
                                 z3="-1.409812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.054368"
                                 y3="0.227407"
                                 z3="-0.328085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.605444"
                                 y3="0.463979"
                                 z3="-2.58949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.970269"
                                 y3="-0.093646"
                                 z3="-0.673933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.522911"
                                 y3="1.402277"
                                 z3="-2.245538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="6.457118"
                                 y3="1.462342"
                                 z3="0.147289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="8.623292"
                                 y3="2.474713"
                                 z3="0.198346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.737455"
                                 y3="0.115787"
                                 z3="0.891744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.614085"
                                 y3="-0.463297"
                                 z3="1.467373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.065494"
                                 y3="-1.871697"
                                 z3="1.314299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.48336"
                                 y3="-1.698837"
                                 z3="0.33418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.087241"
                                 y3="-0.939603"
                                 z3="-0.644943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.542424"
                                 y3="0.401633"
                                 z3="-1.117305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.380116"
                                 y3="-1.345929"
                                 z3="-1.340383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.974318"
                                 y3="-3.001478"
                                 z3="0.893072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.91298"
                                 y3="0.412488"
                                 z3="1.37005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.161296"
                                 y3="0.515011"
                                 z3="0.496158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.351806"
                                 y3="1.217387"
                                 z3="0.997606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.783899"
                                 y3="1.2483"
                                 z3="-0.879806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.494444"
                                 y3="1.68806"
                                 z3="2.306063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.755366"
                                 y3="2.096763"
                                 z3="-0.124816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.428703"
                                 y3="2.098978"
                                 z3="0.765091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.644004"
                                 y3="-0.839423"
                                 z3="-2.796821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.265948"
                                 y3="0.870635"
                                 z3="1.492377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.76348"
                                 y3="-0.167851"
                                 z3="2.521236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.73769"
                                 y3="0.529107"
                                 z3="-2.196548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.055021"
                                 y3="1.231203"
                                 z3="-0.595858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.012038"
                                 y3="-0.59937"
                                 z3="-0.180803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.174973"
                                 y3="-1.619741"
                                 z3="-2.3912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.860181"
                                 y3="-2.204112"
                                 z3="-0.853494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.928255"
                                 y3="-4.64029"
                                 z3="0.387598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.768463"
                                 y3="1.620515"
                                 z3="3.11098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.168102"
                                 y3="2.862779"
                                 z3="-0.79908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.587693"
                                 y3="1.490936"
                                 z3="0.27381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.268986"
                                 y3="2.597457"
                                 z3="0.729982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.376939"
                                 y3="-1.879938"
                                 z3="-2.543243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.530022"
                                 y3="-0.814631"
                                 z3="-3.449707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.790783"
                                 y3="-0.332776"
                                 z3="-3.28016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.336952"
                                 y3="2.968485"
                                 z3="0.724473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.783086"
                                 y3="2.2411"
                                 z3="-0.778977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 9 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.35849999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14,19,28H,3-4,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,32,23,22,29,28,21,27,26,18,20,25,19,17,24,31,16,15,9,14,11,13,12,10,8,6,3,4,5,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,21.2,22.2,23.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2N2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s7;s12;;;s1s8;s9s17;s3s8s18;s8;s20;s1s21;s10s21;s4s5s20;s6s9;s13s25;s15s26;s11s14;s2s27;s28;s2s15s16;s7;s17;s18;s22;s22;s9;s23;s23;s4;s29;s30;s30;s30;s32;s32;s32;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 8.683141 0.000000 4.491130 8.849247 0.000000 5.445038 12.701899 4.248601 0.000000 5.472821 11.501833 3.180372 2.322976 0.000000 4.930755 4.541679 4.832852 8.401609 7.077943 0.000000 5.832910 5.281734 6.352669 9.587282 9.273804 4.798400 0.000000 2.770038 9.316873 2.448487 3.608087 2.828130 4.913726 6.962260 0.000000 3.170087 6.166710 3.275515 6.593792 5.757106 2.323241 3.988922 3.317501 0.000000 4.786253 13.322783 6.885557 4.168355 5.334650 9.152513 10.413055 4.792242 7.514655 0.000000 5.430859 13.635097 7.338665 4.691301 5.414526 9.362877 11.195436 5.133691 7.990811 1.373089 0.000000 5.212788 13.837306 7.924323 5.326115 6.657585 9.887234 10.733180 5.833876 8.204315 1.394878 2.317639 0.000000 4.716217 5.173086 5.154549 8.492524 8.012134 3.553052 1.423973 5.648372 2.571071 9.345543 10.035738 9.781339 0.000000 6.040594 14.465471 8.906208 6.327481 7.436980 10.524590 11.704332 6.671556 9.046692 2.181931 2.297059 1.356633 10.715156 0.000000 7.251725 2.690820 7.748555 11.392508 10.624240 4.387185 2.716365 8.265629 4.954520 12.024765 12.581269 12.409355 3.046296 13.198878 0.000000 9.533226 2.818492 10.076196 13.782349 12.973660 6.450519 4.740266 10.634025 7.323208 14.319183 14.858035 14.638034 5.385904 15.379537 2.391613 0.000000 1.893975 8.336329 3.367489 4.963754 4.225920 4.008315 6.312747 1.475944 2.612068 5.162410 5.456189 5.994793 4.965670 6.705900 7.357262 9.678271 0.000000 2.941143 7.189539 2.615810 5.618413 4.531337 2.808620 5.408942 2.134501 1.434367 6.621498 6.940389 7.483350 3.998225 8.258498 6.292197 8.624948 1.579034 0.000000 3.446702 8.461112 1.236694 4.289577 3.214615 4.181266 6.153131 1.436415 2.570719 6.162810 6.555171 7.168403 4.837552 8.067812 7.417695 9.779143 2.140135 1.571257 0.000000 3.243442 10.672575 3.253233 2.426645 2.436050 6.308609 7.950903 1.410598 4.589042 3.657762 4.111095 4.793019 6.726236 5.708750 9.484731 11.865694 2.579132 3.522052 2.614688 0.000000 2.922136 11.195861 4.463810 2.966375 3.660144 6.967030 8.249380 2.420560 5.179574 2.486399 3.204084 3.477450 7.108089 4.455350 9.873792 12.227235 2.999458 4.288188 3.719998 1.378328 0.000000 1.900467 10.508075 5.114549 4.465452 4.950798 6.522842 7.638852 2.929056 4.820424 2.888670 3.603744 3.399016 6.546530 4.256580 9.149648 11.432489 2.715860 4.170397 4.149206 2.553873 1.522782 0.000000 4.248153 12.696167 5.661425 2.858571 4.271678 8.490248 9.530417 3.843882 6.666205 1.474439 2.510628 2.517433 8.470023 3.600488 11.293591 13.640147 4.515305 5.796945 5.093106 2.554679 1.523241 2.545751 0.000000 4.707077 11.574391 3.293909 1.405202 1.247746 7.176953 8.898612 2.422925 5.556044 4.311231 4.626405 5.573191 7.690142 6.468110 10.461065 12.844293 3.836782 4.432699 3.148825 1.500091 2.574795 3.976092 3.115354 0.000000 4.261298 4.803056 4.352872 7.922463 6.894046 1.269744 3.690976 4.553216 1.388656 8.737417 9.128594 9.393836 2.356246 10.153236 3.893360 6.183310 3.693573 2.461989 3.753920 5.886527 6.472325 5.995705 7.976698 6.822239 0.000000 5.040030 4.080205 5.344627 8.936320 8.132215 2.472007 2.350354 5.766115 2.450461 9.724528 10.252896 10.242707 1.332692 11.066003 2.507976 4.882472 4.930885 3.805661 4.922548 7.005627 7.480595 6.896084 8.932619 7.964937 1.527249 0.000000 6.344265 2.650647 6.640431 10.354609 9.421595 2.978104 2.912928 7.101448 3.803865 11.060132 11.525550 11.554056 2.534066 12.311014 1.415894 3.594761 6.189009 5.048899 6.244187 8.386556 8.863864 8.213231 10.331848 9.334564 2.595082 1.470407 0.000000 6.134990 14.336155 8.577125 5.992067 6.778370 10.215270 11.946839 6.292015 8.912364 2.132168 1.370706 2.219671 10.839527 1.398946 13.282518 15.493484 6.401598 7.947892 7.725636 5.352945 4.302019 4.331670 3.566557 5.976338 9.989489 11.055690 12.280105 0.000000 7.030036 1.792450 7.108435 10.918031 9.724418 2.793324 4.303218 7.528077 4.404362 11.618854 11.935129 12.193127 3.791828 12.853621 2.374447 3.853697 6.580951 5.399041 6.675955 8.888462 9.447665 8.829813 10.954844 9.783059 3.027733 2.535564 1.397834 12.692552 0.000000 7.262467 15.079884 9.666033 7.178512 7.701202 10.987213 13.089566 7.341071 9.923462 3.590220 2.535588 3.655512 11.941103 2.549258 14.229238 16.386205 7.362657 8.895879 8.772335 6.512396 5.592982 5.570751 4.972127 7.063043 10.903440 12.037207 13.184501 1.494539 13.477154 0.000000 8.394855 1.865767 8.831963 12.573623 11.678427 5.079280 3.992960 9.357954 6.053163 13.165977 13.656171 13.557855 4.340409 14.289745 1.315660 1.374561 8.404477 7.314197 8.498875 10.623468 11.036587 10.288234 12.479928 11.586798 4.858187 3.641047 2.268208 14.332739 2.506952 15.210124 0.000000 5.845408 6.756674 6.429245 9.221148 9.251630 5.899670 1.481094 7.057158 4.570371 10.103239 11.031226 10.334072 2.348778 11.403031 4.153708 5.982413 6.593788 5.879207 6.336108 7.832054 8.025756 7.483698 9.154917 8.736625 4.682578 3.593217 4.373686 11.774146 5.757678 13.019415 5.392213 0.000000 2.483618 8.566582 4.223437 5.459269 4.554366 4.231703 7.106059 2.176944 3.384439 5.126592 5.163021 5.971452 5.748105 6.472273 7.861624 10.101715 1.099937 2.305325 2.998864 3.070130 3.340989 2.942753 4.757702 4.274454 4.205746 5.529367 6.645277 6.018112 6.858074 6.799356 8.811057 7.499937 0.000000 3.820031 6.851244 3.144479 6.263487 4.819223 2.318326 5.946778 2.803445 2.062258 7.264538 7.399858 8.190356 4.527483 8.847538 6.380491 8.611365 2.233495 1.104641 2.246549 4.203463 5.044635 4.948969 6.538848 4.965027 2.506466 4.014024 5.029221 8.398542 5.086524 9.203304 7.255877 6.617492 2.501116 0.000000 2.434910 11.081231 5.894352 4.908543 5.785498 7.325017 7.852614 3.899350 5.513962 2.828339 3.818707 2.895282 6.906729 3.884935 9.534621 11.772545 3.702610 5.063949 5.023001 3.381272 2.164896 1.104148 2.635591 4.697528 6.683135 7.405867 8.724465 4.315421 9.454349 5.650370 10.704735 7.531442 3.986331 5.916200 0.000000 2.462163 10.687128 5.780719 5.086687 5.330206 6.683224 8.288289 3.408241 5.297390 2.837694 3.174176 3.326840 7.149546 3.844083 9.543923 11.771154 2.971232 4.537685 4.713168 3.126803 2.171600 1.105825 2.991956 4.487651 6.336570 7.333529 8.556521 3.739713 9.040090 4.802533 10.607246 8.270835 2.773359 5.123922 1.776469 0.000000 3.067566 6.534153 3.383268 6.500806 5.997653 3.210154 3.397138 3.574114 1.027021 7.468164 8.110003 8.059685 2.081731 9.006391 4.910910 7.300851 3.036696 2.165473 2.858370 4.656461 5.131650 4.756276 6.539236 5.638003 2.059296 2.513848 3.980365 9.015043 4.852216 10.132840 6.125036 3.718659 3.963034 3.007676 5.281724 5.403550 0.000000 4.445192 12.961510 6.010842 3.234196 4.987741 8.929583 9.399176 4.432828 6.938302 2.062655 3.346718 2.535243 8.463034 3.829703 11.357135 13.684513 5.060268 6.257877 5.539136 3.208661 2.166832 2.893783 1.105113 3.759949 8.277441 9.076749 10.502039 4.161306 11.247376 5.636321 12.587150 8.862718 5.454042 7.115359 2.592531 3.550412 6.648768 0.000000 5.087428 13.273440 5.670366 2.150730 3.762614 8.957937 10.172272 4.105475 7.173637 2.104399 2.759424 3.269222 9.080923 4.208147 11.938414 14.310899 5.042287 6.195519 5.272462 2.704654 2.187646 3.497357 1.097270 2.691239 8.497810 9.518521 10.927850 3.952282 11.504351 5.235513 13.120712 9.796348 5.279744 6.867367 3.712041 3.889264 7.089084 1.782005 0.000000 6.376506 13.291745 4.606944 0.996107 2.386021 8.990490 10.265324 4.329088 7.268726 4.965805 5.359760 6.142441 9.175266 7.083662 12.048064 14.429152 5.749403 6.264666 4.841984 3.277609 3.933005 5.441162 3.747387 1.962449 8.561441 9.593214 10.991088 6.666072 11.511550 7.765129 13.211386 9.903067 6.219221 6.824038 5.900671 6.016989 7.206885 4.111728 2.888556 0.000000 6.833028 2.529558 6.708266 10.495856 9.131859 2.148725 5.009478 7.051680 4.182920 11.232136 11.441223 11.893313 4.230960 12.499402 3.414680 4.906403 6.124080 4.929764 6.228222 8.444978 9.075971 8.533061 10.597684 9.286151 2.816556 2.903116 2.229159 12.227919 1.086049 12.943859 3.578966 6.400695 6.292560 4.425601 9.257611 8.665974 4.833385 10.989008 11.093044 11.056555 0.000000 7.803637 15.616560 10.545042 8.077735 8.715217 11.667937 13.584252 8.186322 10.601974 4.234144 3.410996 3.940434 12.493845 2.632861 14.722564 16.825468 8.100578 9.660559 9.619454 7.376239 6.347993 6.148720 5.688152 8.014254 11.554195 12.617595 13.737660 2.128162 14.060123 1.100801 15.693640 13.485078 7.540500 9.999118 6.073575 5.370935 10.770515 6.210709 6.051337 8.699457 13.571533 0.000000 8.041732 15.863541 10.029610 7.238262 7.770969 11.659969 13.870750 7.805157 10.589218 4.039999 2.894223 4.259922 12.692972 3.258574 15.045371 17.239244 7.993692 9.482423 9.220510 6.887756 6.083306 6.298180 5.325141 7.216318 11.603029 12.788221 13.960958 2.154849 14.229389 1.103947 16.035461 13.781769 7.448331 9.759454 6.422641 5.606626 10.813434 6.020855 5.368291 7.701640 13.654788 1.791396 0.000000 7.059197 14.464293 9.456528 7.384322 7.578768 10.406136 12.836613 7.093027 9.548230 4.036499 2.865649 4.282289 11.641901 3.292234 13.785280 15.901642 6.988973 8.488508 8.497356 6.443370 5.646964 5.529422 5.308698 7.058246 10.433418 11.620783 12.698843 2.155679 12.892486 1.103603 14.706181 12.890687 6.292823 8.681937 5.777135 4.624068 9.858328 6.090932 5.600429 7.978891 12.309498 1.793554 1.780862 0.000000 5.896428 7.237416 5.787462 8.618775 8.665064 5.993452 2.134900 6.715105 4.477274 9.925520 10.870142 10.253978 2.617354 11.387199 4.768327 6.671642 6.476040 5.678996 5.883529 7.441510 7.758979 7.424046 8.855397 8.191892 4.765738 3.875596 4.804310 11.709706 6.123332 12.994451 6.007504 1.103764 7.462846 6.452695 7.519418 8.288880 3.579628 8.557220 9.395996 9.229606 6.661584 13.524553 13.688692 12.899172 0.000000 6.869494 7.026679 7.472057 10.230726 10.319048 6.791421 2.050799 8.155061 5.628689 11.080147 12.042776 11.241594 3.264594 12.314134 4.356890 5.804860 7.680830 6.961864 7.424482 8.905835 9.063086 8.490217 10.146051 9.796215 5.620034 4.383059 4.892796 12.747264 6.276434 14.001165 5.464305 1.100864 8.570270 7.667490 8.469422 9.275389 4.807108 9.795691 10.799412 10.900439 7.039355 14.428713 14.781411 13.889807 1.812775 0.000000 5.156083 7.268414 6.433696 8.816965 9.021056 6.029761 2.134473 6.701597 4.491680 9.326007 10.293471 9.455206 2.623322 10.509669 4.698851 6.582944 6.173405 5.713801 6.192592 7.368476 7.390522 6.732518 8.458889 8.384773 4.790658 3.888007 4.810310 10.958349 6.179978 12.213615 5.959190 1.103764 7.056617 6.545835 6.673681 7.517747 3.583437 8.117869 9.177679 9.570301 6.754100 12.624669 13.007048 12.123778 1.811169 1.812700 0.000000 10.397980 2.946895 10.894351 14.661268 13.764599 7.071675 5.744341 11.452025 8.149576 15.178044 15.668890 15.509033 6.335098 16.211392 3.300765 1.014855 10.471845 9.403055 10.591564 12.714401 13.096145 12.292292 14.527069 13.683430 6.943868 5.732284 4.361460 16.291550 4.348078 17.135592 2.097405 6.994529 10.835688 9.304267 12.660170 12.582623 8.197773 14.605867 15.192246 15.296165 5.327619 17.571548 17.991086 16.610083 7.667261 6.799152 7.595749 0.000000 9.585512 3.753309 10.244340 13.838073 13.188181 6.952910 4.467121 10.819633 7.528229 14.357219 14.980263 14.610473 5.350259 15.398960 2.621938 1.017482 9.896917 8.893392 9.979693 11.987286 12.289813 11.478906 13.654736 12.981407 6.513085 5.095713 3.997239 15.598937 4.542960 16.552013 2.058809 5.540155 10.393282 9.000474 11.733231 11.882516 7.367033 13.616778 14.349363 14.501469 5.624419 16.962596 17.418814 16.126778 6.285675 5.201223 6.148483 1.759608 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2445112 0.0424910 0.0408890</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= 336 336 336 336 336 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 27495 NPrTT= 140377 LenC2= 18980 LenP2D= 55855.</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= 370 RedAO= T EigKep= 1.25D-03 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 323 324 325 326 327 MxSgAt= 49 MxSgA2= 49.</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">-2282.06197088446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2281.04263546319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.019335421276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2279.92080885058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.121826612611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.27007172202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.349262871439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.62360687187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353535149859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.64944112698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025834255103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69132340640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041882279417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69538365680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004060250400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69585662474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472967946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69624843344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000391808700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69632218506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073751623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69634566258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023477520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69634965394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003991352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69649713799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147484056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69650178267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004644677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69649821328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003569390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69650293285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004719576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69650306112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69650306467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69650306506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69650306513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69650306514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-2282.69650307</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">2.277254815147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.247533054054e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.361569307617e+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=      433788 IEndB=      433788 NGot=   939524096 MDV=   939244219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244219 LenY=   939106878</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">1.53077499e-01 9.96362738e-01 -2.21570030e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 16 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032845449 0.021332938 0.000397697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011290664 0.042192603 -0.060334529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004374544 -0.053832375 -0.018844692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015567977 0.000687536 -0.030352862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040498347 -0.028160591 0.013945522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011350768 0.005550155 0.058867339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008209377 0.026500263 -0.010402613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036741325 0.019725198 0.005328452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012871833 -0.001748813 0.014008573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046507681 -0.004264839 -0.042872429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002959394 -0.017708936 -0.007888868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016094561 0.034233483 0.002717344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017763070 -0.028909682 0.017216529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020513494 0.018636809 0.023852860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009414641 0.001671011 0.016295479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014394056 0.022167592 0.004956600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008652776 0.000656755 0.005732004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022601103 -0.015606564 0.013537988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035409535 0.010608941 0.011235168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014096444 0.012079888 -0.013522515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006794984 0.029417654 -0.001191379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018759257 -0.005940671 0.001190241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004930298 -0.011999970 -0.011188466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013289492 0.012037711 0.008034686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016164375 -0.009272764 -0.047351551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002108870 0.003530282 -0.015182229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021746005 -0.020247233 0.014196727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038975430 -0.014011228 0.023906497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020575611 -0.023901381 -0.007306398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013378733 -0.004910214 0.007286698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026869665 0.016409939 0.030827535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014899434 -0.021736033 -0.003659724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002137682 0.005400914 0.002049135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008536732 0.003358469 0.003301750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719568 0.003689047 -0.003431919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003377370 0.005729308 0.004286783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109347 -0.001397013 -0.003055809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002448016 0.004210937 0.001973661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002032886 -0.004829871 -0.002169973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004843293 -0.011397430 -0.005983645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000906345 -0.001698820 -0.001607652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722911 0.003993028 0.002140331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004132232 -0.003971805 -0.003479949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000268162 -0.006280636 0.001984618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002298990 -0.005186418 0.005080788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002860804 0.006300327 -0.003618632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002708408 -0.007396965 -0.001773018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912503 0.000569997 -0.002041574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669512 -0.006280533 0.002909417</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060334529</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017792476</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">-2282.78989002514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78990320735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013182216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78990260082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000606537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78990338686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000786044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78990339833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78990340637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78990340665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78990340678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78990340677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-2282.78990341</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">2.274308794462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.215527690178e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.203837470135e+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=      433788 IEndB=      433788 NGot=   939524096 MDV=   939244219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244219 LenY=   939106878</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="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                     <array dataType="xsd:string" dictRef="x:label" size="370">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="370">-88.122839 -88.103688 -18.834206 -18.820775 -18.787597 -18.776550 -18.751527 -14.127916 -14.086884 -14.069022 -14.064235 -14.063526 -14.046396 -14.037013 -14.036330 -13.997914 -10.063342 -10.028192 -10.021174 -10.004912 -9.993152 -9.992654 -9.983197 -9.979159 -9.975222 -9.967779 -9.967662 -9.960080 -9.956222 -9.948587 -9.930659 -9.916102 -7.724241 -7.704390 -5.745947 -5.741941 -5.735575 -5.727212 -5.724147 -5.712786 -1.064105 -1.039624 -1.003996 -0.989034 -0.965328 -0.959467 -0.926795 -0.906674 -0.890006 -0.864537 -0.842313 -0.840069 -0.813262 -0.791342 -0.755370 -0.733836 -0.723758 -0.687007 -0.683993 -0.669330 -0.654369 -0.640149 -0.621002 -0.603453 -0.586876 -0.575063 -0.573308 -0.560949 -0.557495 -0.548270 -0.523806 -0.514883 -0.499460 -0.488396 -0.484187 -0.473283 -0.458708 -0.457738 -0.454572 -0.449685 -0.437198 -0.433963 -0.425795 -0.422636 -0.418265 -0.412221 -0.409492 -0.406869 -0.403435 -0.397869 -0.392385 -0.392163 -0.379974 -0.379126 -0.374626 -0.370311 -0.366968 -0.363868 -0.357830 -0.355548 -0.349746 -0.345316 -0.336296 -0.329231 -0.326387 -0.322303 -0.299602 -0.295588 -0.292747 -0.288955 -0.273741 -0.265316 -0.257319 -0.255926 -0.252918 -0.252251 -0.250321 -0.232333 -0.227246 -0.225196 -0.221926 -0.217973 -0.215720 -0.184795 -0.112579 -0.101455 -0.089155 -0.061071 -0.043949 -0.031098 -0.025726 -0.025162 -0.016320 -0.002727 0.008382 0.019235 0.022354 0.028441 0.054549 0.060740 0.068418 0.072658 0.072703 0.076106 0.082400 0.089744 0.094514 0.098714 0.103741 0.107212 0.110976 0.112718 0.117855 0.124841 0.128826 0.135041 0.137218 0.139718 0.148903 0.151091 0.159708 0.165871 0.169348 0.172889 0.173634 0.176345 0.180150 0.188518 0.190049 0.196945 0.201236 0.209623 0.217013 0.219381 0.222504 0.231895 0.234359 0.234866 0.244181 0.247133 0.248984 0.251456 0.253337 0.256346 0.265334 0.268567 0.276657 0.282547 0.287140 0.294109 0.298400 0.300899 0.304179 0.309956 0.310905 0.315195 0.325367 0.327925 0.336681 0.340462 0.345938 0.350386 0.353398 0.356144 0.359365 0.368093 0.380298 0.383695 0.393218 0.395622 0.398059 0.406103 0.406813 0.415590 0.420865 0.423049 0.427473 0.429166 0.436380 0.438990 0.444572 0.449411 0.455789 0.466217 0.469735 0.479839 0.483844 0.491709 0.493110 0.500399 0.506598 0.517102 0.521182 0.526092 0.532488 0.534514 0.534939 0.549615 0.550722 0.558398 0.561156 0.569313 0.582943 0.588456 0.592213 0.595889 0.610925 0.615165 0.619069 0.624174 0.627063 0.638907 0.647756 0.648485 0.661913 0.668596 0.676611 0.689572 0.704023 0.723321 0.724728 0.728112 0.738075 0.750330 0.763916 0.768566 0.773697 0.781307 0.784442 0.793944 0.808322 0.811480 0.821829 0.836053 0.840714 0.844666 0.852674 0.859591 0.885111 0.887190 0.888269 0.892384 0.905274 0.921819 0.922955 0.934245 0.950546 0.965632 0.972520 0.988061 0.999768 1.010834 1.016466 1.028113 1.032551 1.044896 1.048390 1.051094 1.066991 1.076661 1.084242 1.086116 1.107602 1.115168 1.130850 1.142794 1.155655 1.169014 1.178038 1.210993 1.242729 1.247224 1.251499 1.275223 1.297247 1.313519 1.317557 1.342453 1.351771 1.374426 1.418612 1.433983 1.456486 1.487689 1.538675 1.583202 1.652393 1.691402 1.721462 1.732989 5.082118 5.107669 5.127809 5.143046 5.194850 5.246120 7.392945 7.408816 22.303549 22.319792 22.389777 22.436088 22.444687 22.497170 22.505892 22.509604 22.545986 22.571688 22.596422 22.612321 22.612814 22.620282 22.689677 22.712302 31.315162 31.407822 31.441526 31.466351 31.471125 31.490744 31.501966 31.522830 31.550316 41.429378 41.491175 41.514615 41.528751 41.550566 191.635434 191.661127</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="370">121.095966 121.096201 29.116062 29.117009 29.116653 29.116644 29.117381 22.044262 22.047857 22.043720 22.046837 22.046275 22.046207 22.044143 22.046709 22.045524 15.956192 15.956110 15.956967 15.956729 15.955019 15.957906 15.954701 15.955966 15.956504 15.956161 15.953227 15.956283 15.955863 15.957786 15.953497 15.955894 18.392198 18.393113 17.454774 17.459601 17.470680 17.454355 17.458943 17.474149 1.916943 2.502692 2.473412 2.468582 2.463650 2.846854 2.061134 1.875652 2.214016 2.129377 1.933270 1.957473 2.053209 1.728254 1.804348 2.169917 1.730854 1.859446 1.692146 1.773541 1.789424 1.761773 1.806165 1.846901 1.834764 1.769080 1.861825 1.690816 1.757682 1.677914 1.712410 1.656112 1.527292 1.383002 1.621736 1.768563 1.489161 1.493660 1.467138 1.459351 1.826885 1.700278 1.792808 1.623478 1.327268 1.488931 1.605344 1.665339 1.471336 1.759264 1.250549 1.396593 1.415700 1.450722 1.790428 1.218370 1.756422 1.644123 1.888097 2.069997 1.903774 1.693547 1.927311 1.711783 1.909779 1.807879 2.235187 1.777226 1.447799 1.908734 2.034990 1.673911 2.323690 1.866647 2.276178 2.153037 2.110859 2.028587 1.974002 2.160053 2.068486 2.114059 2.058077 1.777264 1.960748 2.014250 2.301932 2.256661 1.934228 2.010525 2.065861 2.050540 2.233221 2.127572 2.169262 2.657760 1.735765 2.028886 1.677331 2.051266 2.072357 1.922124 1.825121 2.142746 1.763306 1.981097 1.494916 1.895191 1.571788 1.753407 1.663742 1.552180 1.640107 1.445239 2.276730 1.197653 1.505509 1.329077 1.802251 1.880124 1.997419 1.611848 1.500186 1.148324 1.112511 1.668582 1.739674 1.678294 1.656205 2.090026 1.723747 1.821128 1.980899 1.685961 1.821530 1.623832 1.658260 1.540283 1.542338 1.736212 1.796370 1.371365 1.713365 1.905543 1.486234 1.844900 1.675949 1.655307 1.859108 1.756152 1.861061 1.801577 2.059633 1.886744 1.997121 2.031877 1.781469 1.667250 1.787230 1.898995 2.024368 1.808513 1.933218 2.123487 1.983067 1.944828 2.274581 1.806177 2.147421 2.335893 2.401349 2.626778 2.165651 2.518295 2.338776 2.268242 2.303447 2.032793 2.260810 1.892858 2.147760 2.702657 2.260616 2.642407 2.569134 2.451280 2.356699 2.080949 1.917363 2.396974 2.134130 2.607226 3.011218 2.088481 2.078765 2.993804 2.245940 3.232766 2.380813 2.160932 2.272480 2.310894 2.342261 2.129396 2.096027 2.442839 2.216447 2.364530 2.193626 2.158210 2.251131 2.162540 2.249479 2.725487 2.276454 2.309753 2.165281 2.439533 2.378890 2.480969 2.398908 2.468101 2.518474 2.563667 2.578181 2.530847 2.662079 2.691697 2.689897 2.797696 2.608003 2.735480 2.638345 2.692368 2.721453 2.589330 2.746040 2.755938 2.915764 2.873172 2.874941 2.565067 2.927320 2.868167 2.853183 2.851101 2.858944 3.150983 2.984682 2.967925 2.831708 2.950000 2.908939 2.959421 2.825282 2.590296 2.540814 2.667534 2.706546 2.746892 2.858496 2.734125 2.742534 2.718465 2.908229 2.932236 2.838678 3.016022 3.140002 2.994220 3.115605 2.977903 2.956307 3.119871 3.356363 3.338842 2.976418 3.707349 3.502441 3.737191 3.823532 4.013231 4.161760 4.180552 4.143640 4.404303 5.098599 5.147007 5.227201 5.204545 13.839697 13.892325 13.840446 13.891020 13.873564 13.861608 29.736938 29.760209 57.413640 57.415124 57.412754 57.407604 57.400859 57.402039 57.394927 57.393273 57.397633 57.389404 57.397086 57.392669 57.393908 57.389057 57.386196 57.400885 80.111563 80.074338 80.072586 80.049645 80.070175 80.060226 80.065678 80.068700 80.069849 105.854728 105.844903 105.845399 105.840213 105.844383 495.198170 495.241937</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.274308794462D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22503.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 18:15:49 2017</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.313421 0.343805 -0.138462 -0.374995 -0.161118 -0.178776 -0.212695 -0.131337 -0.357029 -0.094257 -0.009180 -0.029634 0.073416 -0.132882 0.031677 -0.566112 -0.524190 -0.186319 0.050307 0.319238 0.259991 -0.816627 -0.550671 0.059885 0.151041 -0.176267 0.311166 0.093654 -0.714035 -0.723323 -0.283103 -0.510052 0.346134 0.319835 0.272165 0.307367 0.339951 0.253276 0.263471 0.391208 0.282875 0.252985 0.242706 0.248681 0.232713 0.225684 0.222571 0.322283 0.339557</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">49  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="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="370">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  N  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|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="370">0.74108 1.22729 0.97842 1.00778 1.08062 0.87023 1.79119 1.81078 1.79228 0.21247 0.20906 0.21235 0.60130 0.85684 0.61413 0.43436 0.89809 0.43225 0.74108 1.22730 0.97831 1.00716 1.09383 0.83463 1.79514 1.80461 1.79527 0.21085 0.20983 0.21086 0.66263 0.77863 0.66416 0.45456 0.78439 0.50730 1.13255 0.85911 0.98401 0.84232 1.25646 1.08284 1.03142 0.39063 0.20932 0.35440 1.13237 0.85937 0.95273 0.89739 1.20481 1.05320 1.18670 0.44856 0.28624 0.41384 1.13257 0.85909 0.98064 0.86482 1.07758 1.23011 1.05694 0.37704 0.39545 0.22212 1.13251 0.85920 0.97061 0.86770 1.27969 1.06894 1.03282 0.45608 0.38148 0.24063 1.13262 0.85899 0.97415 0.93692 1.08769 1.25271 0.99267 0.33651 0.41765 0.21121 1.15931 0.83083 0.83115 0.73231 0.99234 0.94720 1.11976 0.11054 0.07718 0.37832 1.15910 0.83115 0.82303 0.71808 0.97094 1.12946 1.03143 0.12248 0.38210 0.20232 1.15951 0.83067 0.86652 0.67240 1.04108 1.03541 0.91112 0.26961 0.23665 0.09186 1.16008 0.82993 0.91216 0.84437 0.87389 0.93202 1.01742 0.13435 0.14435 0.21576 1.16040 0.82964 0.94279 0.85965 0.90422 0.84232 0.98242 0.19271 0.12557 0.19343 1.16009 0.82986 0.91427 0.82028 0.96016 0.94328 0.89260 0.19278 0.28337 0.06457 1.16012 0.82989 0.92106 0.80800 0.87715 0.94855 0.99418 0.19581 0.24335 0.16933 1.15968 0.83039 0.88072 0.72687 0.90469 0.94444 1.09813 -0.02173 0.21833 0.26339 1.15902 0.83144 0.81733 0.71265 0.99392 1.16424 1.00457 0.22363 0.44811 0.21125 1.17446 0.81404 0.72241 0.77217 0.88087 0.82483 0.84672 0.11408 0.15201 0.18004 1.17431 0.81403 0.73075 0.62589 0.81650 0.85109 0.94412 0.01021 0.07409 0.14381 1.17465 0.81392 0.79511 0.28067 0.81730 0.89525 0.73725 0.14418 0.06938 0.16183 1.17430 0.81400 0.75402 0.39108 0.83536 0.89213 0.86721 0.04210 0.00956 0.04497 1.17440 0.81402 0.75227 0.37724 0.85544 0.88079 0.82143 -0.02344 -0.08103 0.00803 1.17428 0.81415 0.70515 0.89144 0.80417 0.90302 0.95349 0.13365 0.18565 0.26339 1.17425 0.81410 0.73325 0.72380 0.83555 0.84565 0.98330 0.08671 0.10633 0.22467 1.17460 0.81383 0.80298 0.25458 0.75842 0.85763 0.83227 0.17298 0.14131 0.07503 1.17454 0.81399 0.79125 0.26046 0.87130 0.76502 0.84950 0.06532 0.12698 0.05394 1.17435 0.81384 0.76072 0.45999 0.89905 0.83009 0.84920 0.06332 0.16764 0.03195 1.17436 0.81408 0.76370 0.32887 0.85653 0.85982 0.87212 -0.10298 0.12772 -0.03899 1.17449 0.81414 0.79752 0.29511 0.85609 0.84295 0.84070 0.09425 0.08247 0.07669 1.17443 0.81399 0.74893 0.76700 0.84273 0.80433 0.94531 0.15248 0.23442 0.18305 1.17415 0.81441 0.72643 0.69776 0.90317 0.91553 0.93179 0.17262 0.18578 0.19039 1.17451 0.81418 0.77183 0.44930 0.86874 0.82945 0.82758 0.05954 0.20372 0.20922 1.17439 0.81427 0.75635 0.66284 0.95967 0.90288 0.76397 0.19347 0.16413 0.10353 0.51203 0.15913 0.50179 0.18910 0.50423 0.19979 0.50368 0.20285 0.47518 0.17153 0.50402 0.23212 0.50411 0.19640 0.46890 0.13650 0.49470 0.17948 0.50510 0.24024 0.50476 0.24884 0.50509 0.25112 0.51141 0.25595 0.51156 0.25766 0.51155 0.25715 0.49082 0.17940 0.48572 0.17678</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.229492 0.239475 -0.143053 -0.435200 -0.196360 -0.289658 -0.201119 -0.178938 -0.370079 -0.114823 -0.064340 -0.033130 -0.061251 -0.147423 -0.004902 -0.566160 -0.481631 -0.184803 0.110465 0.175265 0.420857 -0.828375 -0.527625 0.116364 0.227705 -0.050147 0.344781 0.125586 -0.666670 -0.712023 -0.208078 -0.495491 0.328846 0.309101 0.295980 0.293477 0.353287 0.263855 0.299487 0.394599 0.325815 0.254656 0.246393 0.243793 0.232641 0.230775 0.231307 0.329784 0.337493</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">5.36466327e-01 4.41612398e-01 -1.08832540e+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">1.3636 1.1225 -2.7662</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2820</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.0646 -196.2264 -210.7863</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.7096 -24.4087 17.1106</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">43.6278 -14.5339 -29.0939 21.7096 -24.4087 17.1106</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">291.4002 -60.7122 -124.9515 -89.7045 136.8767 0.5883 38.3285 -15.6091 -59.0242 -33.8463</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19873.7846 -3381.8817 -2959.9167 223.9004 -2781.5686 -1420.7292 -6.4106 -2146.7248 21.8165 -4136.8878 -5323.0745 -1207.6286 309.4601 -641.6981 -598.2323</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">-2282.7899034</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.326E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.695E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">32.4362183,-10.8056245,-21.6305938,16.1405332,-18.1472603,12.7213486</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17N9O5S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5364663 0.4416124 -1.0883254</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="-0.67470345"
                        y3="0.68728312"
                        z3="-0.9128601">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013908 0.000004741 -0.000003256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027090 -0.000009722 -0.000003309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009224 -0.000003350 -0.000000547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012685 0.000002362 0.000026176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005678 -0.000003789 0.000014353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021140 -0.000009851 -0.000020481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001536 0.000028194 0.000036611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022214 0.000008911 0.000002492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027969 -0.000014550 0.000004471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019435 0.000006761 0.000037671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001727 -0.000009828 -0.000003787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000027749 -0.000027530 -0.000014261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029208 0.000014471 0.000002871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024872 0.000033238 -0.000011633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000063068 -0.000014424 -0.000016307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007599 -0.000020028 0.000007123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000223 -0.000007378 0.000007119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000032366 0.000015392 0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000038431 -0.000001934 0.000000789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002197 -0.000004035 0.000011931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014926 -0.000021291 -0.000009727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000021094 0.000009989 -0.000008711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002667 0.000010594 -0.000016744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010928 0.000001707 -0.000032884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010677 0.000054265 0.000007394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000043483 -0.000058151 -0.000018945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000042809 0.000040235 0.000032068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000019543 -0.000015839 0.000005884</array>
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                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071259</scalar>
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               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:basis">
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                  <atom elementType="H"
                        id="a37"
                        x3="2.01204"
                        y3="-0.59937"
                        z3="-0.1808"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.17497"
                        y3="-1.61974"
                        z3="-2.3912"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.86018"
                        y3="-2.20411"
                        z3="-0.85349"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.92826"
                        y3="-4.64029"
                        z3="0.3876"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.76846"
                        y3="1.62052"
                        z3="3.11098"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.1681"
                        y3="2.86278"
                        z3="-0.79908"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.58769"
                        y3="1.49094"
                        z3="0.27381"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.26899"
                        y3="2.59746"
                        z3="0.72998"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.37694"
                        y3="-1.87994"
                        z3="-2.54324"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.53002"
                        y3="-0.81463"
                        z3="-3.44971"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.79078"
                        y3="-0.33278"
                        z3="-3.28016"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.33695"
                        y3="2.96849"
                        z3="0.72447"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.78309"
                        y3="2.2411"
                        z3="-0.77898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 9 O 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.35849999999976</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/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14,19,28H,3-4,17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,32,23,22,29,28,21,27,26,18,20,25,19,17,24,31,16,15,9,14,11,13,12,10,8,6,3,4,5,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,21.2,22.2,23.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2N2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s7;s12;;;s1s8;s9s17;s3s8s18;s8;s20;s1s21;s10s21;s4s5s20;s6s9;s13s25;s15s26;s11s14;s2s27;s28;s2s15s16;s7;s17;s18;s22;s22;s9;s23;s23;s4;s29;s30;s30;s30;s32;s32;s32;s16;s16;/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-18317.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=000071259-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000071259</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 16 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000150 0.000045 0.122363 0.024669</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">-1.251524e-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">3394.3407403750</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">124</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="-0.674703"
                                 y3="0.687283"
                                 z3="-0.91286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="7.07914"
                                 y3="2.487476"
                                 z3="2.556169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.283631"
                                 y3="-3.056517"
                                 z3="1.375329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.649723"
                                 y3="-3.791321"
                                 z3="-0.052745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.803211"
                                 y3="-3.377286"
                                 z3="2.07051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.831897"
                                 y3="0.878837"
                                 z3="2.548267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.065555"
                                 y3="-0.101395"
                                 z3="-1.583871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.310004"
                                 y3="-1.242312"
                                 z3="0.970267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.846913"
                                 y3="-0.242901"
                                 z3="0.76811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.345209"
                                 y3="-0.233388"
                                 z3="-1.409812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.054368"
                                 y3="0.227407"
                                 z3="-0.328085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.605444"
                                 y3="0.463979"
                                 z3="-2.58949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.970269"
                                 y3="-0.093646"
                                 z3="-0.673933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.522911"
                                 y3="1.402277"
                                 z3="-2.245538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="6.457118"
                                 y3="1.462342"
                                 z3="0.147289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="8.623292"
                                 y3="2.474713"
                                 z3="0.198346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.737455"
                                 y3="0.115787"
                                 z3="0.891744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.614085"
                                 y3="-0.463297"
                                 z3="1.467373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.065494"
                                 y3="-1.871697"
                                 z3="1.314299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.48336"
                                 y3="-1.698837"
                                 z3="0.33418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.087241"
                                 y3="-0.939603"
                                 z3="-0.644943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.542424"
                                 y3="0.401633"
                                 z3="-1.117305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.380116"
                                 y3="-1.345929"
                                 z3="-1.340383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.974318"
                                 y3="-3.001478"
                                 z3="0.893072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.91298"
                                 y3="0.412488"
                                 z3="1.37005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.161296"
                                 y3="0.515011"
                                 z3="0.496158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.351806"
                                 y3="1.217387"
                                 z3="0.997606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.783899"
                                 y3="1.2483"
                                 z3="-0.879806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.494444"
                                 y3="1.68806"
                                 z3="2.306063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.755366"
                                 y3="2.096763"
                                 z3="-0.124816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.428703"
                                 y3="2.098978"
                                 z3="0.765091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.644004"
                                 y3="-0.839423"
                                 z3="-2.796821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.265948"
                                 y3="0.870635"
                                 z3="1.492377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.76348"
                                 y3="-0.167851"
                                 z3="2.521236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.73769"
                                 y3="0.529107"
                                 z3="-2.196548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.055021"
                                 y3="1.231203"
                                 z3="-0.595858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.012038"
                                 y3="-0.59937"
                                 z3="-0.180803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.174973"
                                 y3="-1.619741"
                                 z3="-2.3912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.860181"
                                 y3="-2.204112"
                                 z3="-0.853494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.928255"
                                 y3="-4.64029"
                                 z3="0.387598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.768463"
                                 y3="1.620515"
                                 z3="3.11098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.168102"
                                 y3="2.862779"
                                 z3="-0.79908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.587693"
                                 y3="1.490936"
                                 z3="0.27381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.268986"
                                 y3="2.597457"
                                 z3="0.729982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.376939"
                                 y3="-1.879938"
                                 z3="-2.543243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.530022"
                                 y3="-0.814631"
                                 z3="-3.449707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.790783"
                                 y3="-0.332776"
                                 z3="-3.28016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.336952"
                                 y3="2.968485"
                                 z3="0.724473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.783086"
                                 y3="2.2411"
                                 z3="-0.778977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 9 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.35849999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14,19,28H,3-4,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,32,23,22,29,28,21,27,26,18,20,25,19,17,24,31,16,15,9,14,11,13,12,10,8,6,3,4,5,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,21.2,22.2,23.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2N2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s7;s12;;;s1s8;s9s17;s3s8s18;s8;s20;s1s21;s10s21;s4s5s20;s6s9;s13s25;s15s26;s11s14;s2s27;s28;s2s15s16;s7;s17;s18;s22;s22;s9;s23;s23;s4;s29;s30;s30;s30;s32;s32;s32;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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15.616560 10.545042 8.077736 8.715217 11.667936 13.584252 8.186322 10.601974 4.234143 3.410996 3.940435 12.493845 2.632862 14.722564 16.825468 8.100578 9.660559 9.619454 7.376240 6.347993 6.148720 5.688152 8.014255 11.554195 12.617595 13.737660 2.128163 14.060122 1.100801 15.693640 13.485078 7.540500 9.999119 6.073575 5.370934 10.770515 6.210709 6.051338 8.699457 13.571533 0.000000 8.041732 15.863540 10.029609 7.238261 7.770968 11.659968 13.870749 7.805156 10.589217 4.039997 2.894222 4.259922 12.692972 3.258573 15.045370 17.239244 7.993692 9.482423 9.220509 6.887756 6.083305 6.298179 5.325141 7.216318 11.603029 12.788221 13.960958 2.154849 14.229388 1.103946 16.035461 13.781769 7.448331 9.759454 6.422641 5.606625 10.813434 6.020854 5.368290 7.701639 13.654788 1.791397 0.000000 7.059197 14.464293 9.456528 7.384322 7.578767 10.406135 12.836612 7.093027 9.548230 4.036498 2.865648 4.282288 11.641901 3.292234 13.785280 15.901642 6.988973 8.488508 8.497356 6.443370 5.646964 5.529421 5.308698 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14.781410 13.889807 1.812776 0.000000 5.156083 7.268414 6.433697 8.816965 9.021057 6.029762 2.134474 6.701598 4.491681 9.326008 10.293471 9.455206 2.623322 10.509669 4.698851 6.582943 6.173405 5.713800 6.192593 7.368477 7.390522 6.732519 8.458889 8.384774 4.790659 3.888007 4.810310 10.958348 6.179978 12.213616 5.959190 1.103763 7.056616 6.545835 6.673681 7.517748 3.583437 8.117869 9.177679 9.570302 6.754101 12.624669 13.007048 12.123778 1.811170 1.812700 0.000000 10.397980 2.946896 10.894351 14.661268 13.764599 7.071675 5.744340 11.452026 8.149576 15.178044 15.668890 15.509033 6.335098 16.211392 3.300765 1.014855 10.471845 9.403055 10.591565 12.714401 13.096145 12.292292 14.527070 13.683430 6.943868 5.732284 4.361460 16.291549 4.348078 17.135592 2.097405 6.994529 10.835688 9.304267 12.660170 12.582624 8.197773 14.605867 15.192246 15.296165 5.327620 17.571548 17.991085 16.610083 7.667262 6.799152 7.595749 0.000000 9.585512 3.753309 10.244341 13.838073 13.188181 6.952910 4.467121 10.819634 7.528229 14.357220 14.980264 14.610473 5.350260 15.398960 2.621938 1.017482 9.896917 8.893392 9.979693 11.987286 12.289813 11.478906 13.654737 12.981407 6.513086 5.095713 3.997239 15.598937 4.542961 16.552014 2.058810 5.540155 10.393282 9.000474 11.733231 11.882517 7.367033 13.616778 14.349362 14.501469 5.624419 16.962596 17.418814 16.126778 6.285676 5.201223 6.148483 1.759607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17N9O5S2</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="-1.027189"
                                 y3="-1.10567"
                                 z3="0.579799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="7.293307"
                                 y3="-0.745707"
                                 z3="-1.877174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.362024"
                                 y3="3.293142"
                                 z3="-0.035224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.512743"
                                 y3="3.069237"
                                 z3="0.843417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.34548"
                                 y3="3.556846"
                                 z3="-1.104904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.885789"
                                 y3="0.33612"
                                 z3="-2.051205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.390391"
                                 y3="-0.085647"
                                 z3="2.485636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.699738"
                                 y3="1.316885"
                                 z3="-0.582961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.519505"
                                 y3="0.6166"
                                 z3="-0.193236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.807986"
                                 y3="-0.881006"
                                 z3="0.53827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.292694"
                                 y3="-0.970873"
                                 z3="-0.743274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-6.109473"
                                 y3="-1.988456"
                                 z3="1.330951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.436136"
                                 y3="0.142476"
                                 z3="1.453621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.821073"
                                 y3="-2.813421"
                                 z3="0.52255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="6.216005"
                                 y3="-0.754144"
                                 z3="0.588564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="8.49923"
                                 y3="-1.465627"
                                 z3="0.566464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.942134"
                                 y3="0.087624"
                                 z3="-0.888518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.368483"
                                 y3="0.964022"
                                 z3="-0.975447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.531624"
                                 y3="2.143456"
                                 z3="-0.458152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.001256"
                                 y3="1.391064"
                                 z3="-0.044133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.604085"
                                 y3="0.2687"
                                 z3="0.481876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.927191"
                                 y3="-1.094156"
                                 z3="0.539364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.02275"
                                 y3="0.263166"
                                 z3="1.036513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.608303"
                                 y3="2.75556"
                                 z3="-0.185266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.741755"
                                 y3="0.335967"
                                 z3="-0.789657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.867407"
                                 y3="0.033868"
                                 z3="0.197326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.205737"
                                 y3="-0.315808"
                                 z3="-0.301367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.923489"
                                 y3="-2.187663"
                                 z3="-0.72444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.586495"
                                 y3="-0.250082"
                                 z3="-1.644737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.648481"
                                 y3="-2.78182"
                                 z3="-1.88849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.344876"
                                 y3="-1.02047"
                                 z3="-0.03247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.708003"
                                 y3="0.104728"
                                 z3="3.786306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.267314"
                                 y3="-0.435743"
                                 z3="-1.799673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.696234"
                                 y3="1.097452"
                                 z3="-2.021874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.238785"
                                 y3="-1.631874"
                                 z3="1.452004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.235667"
                                 y3="-1.714486"
                                 z3="-0.322541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.504223"
                                 y3="0.608238"
                                 z3="0.833637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.999425"
                                 y3="0.144336"
                                 z3="2.134971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.560775"
                                 y3="1.191491"
                                 z3="0.806855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.857921"
                                 y3="3.990744"
                                 z3="0.688794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.969042"
                                 y3="0.043323"
                                 z3="-2.488637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.023532"
                                 y3="-3.778977"
                                 z3="-1.611402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.504667"
                                 y3="-2.152587"
                                 z3="-2.188005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.985055"
                                 y3="-2.8802"
                                 z3="-2.764919">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.320728"
                                 y3="1.134691"
                                 z3="3.872863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.495431"
                                 y3="-0.077532"
                                 z3="4.533728">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.886571"
                                 y3="-0.623436"
                                 z3="3.901717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.341762"
                                 y3="-1.658477"
                                 z3="0.0346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.493752"
                                 y3="-1.598506"
                                 z3="1.575217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 9 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.35849999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14,19,28H,3-4,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,32,23,22,29,28,21,27,26,18,20,25,19,17,24,31,16,15,9,14,11,13,12,10,8,6,3,4,5,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,21.2,22.2,23.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2N2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s7;s12;;;s1s8;s9s17;s3s8s18;s8;s20;s1s21;s10s21;s4s5s20;s6s9;s13s25;s15s26;s11s14;s2s27;s28;s2s15s16;s7;s17;s18;s22;s22;s9;s23;s23;s4;s29;s30;s30;s30;s32;s32;s32;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2445112 0.0424910 0.0408890</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= 27495 NPrTT= 140377 LenC2= 18980 LenP2D= 55855.</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= 370 RedAO= T EigKep= 1.25D-03 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 322 323 323 326 326 MxSgAt= 49 MxSgA2= 49.</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">-2282.16903347259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2280.85929101987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.309742452721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2281.88566371455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.026372694685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.46851444056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.582850726005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.69364922610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225134785543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.74516734288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051518116783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.77561863236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030451289477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78834570098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012727068620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78956804010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001222339120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78968404177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116001666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78970621352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022171756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78986998329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163769769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78986677828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003205016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78987125571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004477437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78987118017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000075544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78987136854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78987139364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78987139527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78987139575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78987139574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2282.78987139576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-2282.78987140</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.274308994055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.215527753792e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.203837932097e+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">Keep J ints in memory in canonical form, NReq=2381383282.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      435132 IEndB=      435132 NGot=  4160749568 MDV=  1804898507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1804898507 LenY=  1804761166</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  68635 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 4160748704 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="9">Keep J ints in memory in canonical form, NReq=2380963151.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 68635 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 8.77D+02 1.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 6.39D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 2.91D+00 2.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 2.22D-03 3.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 6.39D-07 6.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 8.25D-11 7.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 1.56D-14 1.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 759 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 311.08 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">409.285 0.812 242.705 -22.569 -10.426 281.257</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">611.978 24.314 484.702 -95.706 -63.732 726.611</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">PT6207.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 18:29:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-88.12283 -88.10368 -18.83421 -18.82077 -18.78760 -18.77654 -18.75152 -14.12792 -14.08689 -14.06902 -14.06424 -14.06351 -14.04639 -14.03701 -14.03632 -13.99791 -10.06335 -10.02819 -10.02117 -10.00491 -9.99314 -9.99267 -9.98319 -9.97916 -9.97522 -9.96777 -9.96766 -9.96009 -9.95622 -9.94859 -9.93065 -9.91610 -7.72423 -7.70439 -5.74594 -5.74193 -5.73557 -5.72721 -5.72414 -5.71278 -1.06410 -1.03963 -1.00399 -0.98903 -0.96532 -0.95947 -0.92680 -0.90667 -0.89000 -0.86453 -0.84231 -0.84007 -0.81326 -0.79134 -0.75537 -0.73383 -0.72376 -0.68700 -0.68399 -0.66933 -0.65437 -0.64015 -0.62100 -0.60345 -0.58687 -0.57506 -0.57330 -0.56095 -0.55749 -0.54827 -0.52380 -0.51488 -0.49946 -0.48840 -0.48419 -0.47328 -0.45871 -0.45774 -0.45457 -0.44968 -0.43720 -0.43396 -0.42580 -0.42264 -0.41826 -0.41222 -0.40949 -0.40687 -0.40344 -0.39787 -0.39238 -0.39216 -0.37997 -0.37913 -0.37462 -0.37031 -0.36697 -0.36387 -0.35783 -0.35555 -0.34974 -0.34531 -0.33629 -0.32923 -0.32638 -0.32230 -0.29960 -0.29559 -0.29274 -0.28896 -0.27374 -0.26531 -0.25732 -0.25592 -0.25292 -0.25225 -0.25032 -0.23233 -0.22724 -0.22519 -0.22192 -0.21797 -0.21571 -0.18479</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.11258 -0.10145 -0.08915 -0.06107 -0.04394 -0.03109 -0.02572 -0.02517 -0.01632 -0.00273 0.00838 0.01924 0.02235 0.02844 0.05455 0.06073 0.06843 0.07266 0.07270 0.07611 0.08240 0.08975 0.09451 0.09871 0.10374 0.10722 0.11097 0.11272 0.11785 0.12486 0.12883 0.13504 0.13720 0.13974 0.14891 0.15110 0.15971 0.16589 0.16937 0.17289 0.17363 0.17635 0.18016 0.18851 0.19007 0.19695 0.20126 0.20964 0.21702 0.21939 0.22252 0.23191 0.23437 0.23488 0.24419 0.24715 0.24900 0.25147 0.25336 0.25636 0.26536 0.26855 0.27667 0.28255 0.28712 0.29411 0.29840 0.30091 0.30419 0.30996 0.31090 0.31522 0.32540 0.32793 0.33670 0.34048 0.34596 0.35043 0.35342 0.35618 0.35939 0.36812 0.38032 0.38371 0.39323 0.39564 0.39808 0.40611 0.40683 0.41561 0.42088 0.42308 0.42749 0.42918 0.43639 0.43903 0.44458 0.44940 0.45579 0.46624 0.46973 0.47986 0.48385 0.49174 0.49312 0.50041 0.50660 0.51711 0.52121 0.52608 0.53251 0.53452 0.53496 0.54962 0.55073 0.55842 0.56117 0.56932 0.58293 0.58846 0.59221 0.59588 0.61090 0.61518 0.61909 0.62418 0.62709 0.63891 0.64775 0.64848 0.66192 0.66857 0.67662 0.68956 0.70401 0.72331 0.72471 0.72811 0.73805 0.75033 0.76394 0.76857 0.77369 0.78130 0.78444 0.79394 0.80830 0.81148 0.82182 0.83607 0.84070 0.84466 0.85266 0.85958 0.88510 0.88720 0.88825 0.89239 0.90526 0.92182 0.92295 0.93426 0.95054 0.96565 0.97250 0.98805 0.99977 1.01084 1.01647 1.02812 1.03252 1.04490 1.04839 1.05109 1.06700 1.07666 1.08425 1.08613 1.10761 1.11517 1.13089 1.14284 1.15564 1.16902 1.17805 1.21101 1.24274 1.24725 1.25148 1.27525 1.29727 1.31353 1.31756 1.34247 1.35177 1.37443 1.41858 1.43401 1.45651 1.48771 1.53867 1.58321 1.65242 1.69141 1.72146 1.73299 5.08214 5.10767 5.12781 5.14305 5.19484 5.24612 7.39296 7.40883 22.30355 22.31980 22.38979 22.43609 22.44469 22.49716 22.50589 22.50961 22.54599 22.57169 22.59642 22.61232 22.61282 22.62028 22.68968 22.71231 31.31516 31.40782 31.44153 31.46635 31.47114 31.49075 31.50197 31.52284 31.55031 41.42938 41.49118 41.51462 41.52875 41.55057 191.63544 191.66114</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.229475 0.239505 -0.143076 -0.435234 -0.196369 -0.289655 -0.201154 -0.179022 -0.370036 -0.114921 -0.064356 -0.033123 -0.061210 -0.147472 -0.005037 -0.566112 -0.481877 -0.184525 0.110408 0.175670 0.420609 -0.828252 -0.527425 0.116382 0.227722 -0.050223 0.345029 0.125716 -0.666865 -0.712055 -0.208180 -0.495447 0.328859 0.309034 0.295975 0.293464 0.353234 0.263809 0.299436 0.394592 0.325919 0.254650 0.246386 0.243792 0.232629 0.230777 0.231292 0.329774 0.337488</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 S O O O O O N N N N N N N N N 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">0.229475 0.239505 -0.143076 -0.040642 -0.196369 -0.289655 -0.201154 -0.179022 -0.016801 -0.114921 -0.064356 -0.033123 -0.061210 -0.147472 -0.005037 0.101150 -0.153019 0.124509 0.110408 0.175670 0.420609 -0.238813 0.035820 0.116382 0.227722 -0.050223 0.345029 0.125716 -0.340946 0.032773 -0.208180 0.199251</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">4.51360821e-01 -7.62012146e-01 9.39288287e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.09284832e+02 8.11518332e-01 2.42704831e+02 -2.25685363e+01 -1.04264348e+01 2.81257021e+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">-35.0340 -7.0540 -3.1364 -1.9807 0.0008 0.0015 0.0020 1.7660 9.9102</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">-35.0217 -4.3458 9.8653 11.6061 16.9216 24.6936 29.8391 40.7990 55.4482 61.0650 69.2149 83.1117 86.2165 103.4227 114.0026 124.9066 128.5867 142.6432 159.9010 171.4082 185.5082 194.3857 211.5246 223.6212 244.0192 247.6156 269.7771 277.1603 280.3388 289.8555 305.1770 312.3536 326.9759 340.9012 362.2621 386.9423 398.6152 408.7039 414.2285 419.7853 430.4084 490.8533 491.9558 517.1244 537.1900 552.4272 558.1289 568.2471 574.9261 618.4916 626.3727 630.3828 643.8497 659.6569 665.6325 669.5839 696.7185 712.3292 726.9474 737.1097 739.5724 750.1040 762.3791 786.4083 790.9491 799.2070 811.4302 849.9314 877.6190 884.8378 890.1062 905.7926 939.9225 948.3400 958.3367 971.0888 972.0995 997.0624 1007.5334 1012.7997 1045.6095 1053.1588 1086.3267 1095.7013 1100.5634 1104.7685 1114.3070 1134.0506 1148.9558 1152.5756 1179.6685 1187.6700 1205.0450 1209.9997 1228.8269 1247.0820 1250.5661 1260.2416 1264.3762 1292.1060 1301.0922 1309.2958 1321.8481 1333.5652 1345.2572 1389.9005 1401.4047 1414.1182 1422.4145 1433.8259 1449.6639 1449.9825 1462.6197 1466.1857 1469.7872 1471.7571 1472.3614 1533.8716 1587.4992 1599.7264 1620.4485 1638.1261 1650.2023 1738.3471 2989.6311 3003.9973 3005.2162 3030.2282 3041.8772 3071.3675 3079.5867 3088.7606 3095.6183 3125.4252 3132.0059 3133.2239 3258.8543 3467.7127 3511.9185 3560.4664 3711.9010</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">1.0208 5.4944 7.3842 5.7009 6.7130 8.6764 6.1147 10.6727 9.1615 7.5988 9.0555 3.2023 3.4742 5.5273 5.4982 2.7773 3.4071 6.5629 4.7720 3.5503 6.5634 6.7486 5.5319 5.6183 5.8395 4.5471 7.7073 8.7684 5.3235 1.1307 3.8136 6.0447 4.7054 5.1036 5.2054 5.4009 2.9152 9.0139 1.2536 4.7152 8.7494 6.3065 5.9194 5.3031 6.4491 3.1296 4.9996 4.8732 6.1449 5.6447 2.0071 4.5955 3.8711 7.3400 8.3139 5.4319 6.0852 6.2579 6.3592 1.5220 4.3741 2.8887 4.1114 4.7954 6.6226 2.0064 4.3732 1.9747 3.7623 5.1531 5.7796 5.0380 5.2352 4.9564 4.9085 4.5604 2.1880 4.9623 6.8636 4.9867 3.2918 1.5289 3.5494 2.3740 1.8400 1.2503 1.8015 5.5543 1.4833 1.8698 1.3040 1.7480 2.4120 1.9866 1.5927 1.5360 2.1228 3.5952 1.5210 3.0069 3.4403 1.7520 2.2214 4.1937 1.7435 3.5931 1.2075 1.2459 1.0937 5.5077 1.1143 1.0528 1.0641 1.1210 2.7114 1.3626 2.0986 9.8456 1.5273 8.4422 8.1167 3.0870 9.1354 12.8285 1.0290 1.0605 1.0376 1.0657 1.0834 1.1007 1.0897 1.0982 1.1057 1.0992 1.0963 1.1031 1.0958 1.0775 1.0640 1.0451 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0007 0.0001 0.0004 0.0005 0.0011 0.0031 0.0032 0.0105 0.0166 0.0167 0.0256 0.0130 0.0152 0.0348 0.0421 0.0255 0.0332 0.0787 0.0719 0.0615 0.1331 0.1502 0.1458 0.1655 0.2049 0.1643 0.3305 0.3969 0.2465 0.0560 0.2093 0.3475 0.2964 0.3494 0.4025 0.4764 0.2729 0.8871 0.1267 0.4896 0.9550 0.8952 0.8441 0.8355 1.0965 0.5627 0.9176 0.9271 1.1967 1.2722 0.4640 1.0759 0.9455 1.8818 2.1703 1.4349 1.7403 1.8708 1.9800 0.4872 1.4096 0.9576 1.4079 1.7473 2.4410 0.7551 1.6965 0.8405 1.7073 2.3771 2.6979 2.4354 2.7250 2.6263 2.6560 2.5338 1.2182 2.9066 4.1051 3.0138 2.1204 0.9991 2.4679 1.6793 1.3131 0.8991 1.3180 4.2087 1.1537 1.4635 1.0692 1.4527 2.0636 1.7137 1.4170 1.4074 1.9560 3.3642 1.4327 2.9578 3.4313 1.7695 2.2869 4.3941 1.8590 4.0897 1.3973 1.4679 1.3037 6.6713 1.3797 1.3041 1.3412 1.4198 3.4510 1.7390 2.6805 13.6481 2.2678 12.7291 12.5574 4.8807 14.6572 22.8402 5.4186 5.6383 5.5213 5.7656 5.9062 6.1175 6.0891 6.1730 6.2429 6.3260 6.3359 6.3805 6.8567 7.6341 7.7321 7.8058 8.9677</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.1024 0.4639 0.1545 1.0731 0.5700 0.7006 1.3994 3.4239 4.4880 1.6867 0.9409 2.1682 0.4169 1.3580 5.7935 0.2187 0.9093 2.0575 0.8043 0.2260 2.1990 1.4121 4.9811 3.5902 2.9622 1.9719 15.6461 2.1513 8.4707 80.6146 4.8701 1.5151 8.2292 9.0255 10.3102 61.0654 0.6521 7.0591 246.7530 4.4390 8.0237 2.6691 10.1830 3.2966 1.9193 69.4532 4.6651 3.7490 12.7840 7.8624 88.3466 6.8401 49.7143 0.4430 0.8907 8.8889 0.0885 5.1369 18.2907 24.7886 43.0254 5.3472 50.6866 17.4477 4.0691 72.7694 98.6739 1.6525 32.2457 73.2387 22.4641 17.9812 21.1779 36.3341 99.8734 53.1163 29.8320 42.5049 156.4475 51.3153 48.1077 13.6008 52.6837 259.9882 21.4316 0.2293 69.2550 27.5734 6.8362 28.7548 20.8694 12.6138 15.8874 14.1739 4.4313 28.9812 15.8422 80.7483 11.9009 255.8917 42.0926 9.9901 1.0808 98.7411 9.8144 73.4814 9.8679 7.6614 17.8123 11.1734 20.1390 14.2452 21.2431 159.4998 144.0233 241.7879 396.1306 3.6516 13.0178 147.0601 107.1731 517.8027 180.8730 494.3176 75.6717 19.6350 11.0809 1.6453 50.2275 0.4188 10.5154 10.9772 34.0550 5.6178 7.5606 16.6220 38.4504 60.6675 53.2281 118.2433 49.6156</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">16 16 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a1 a17" order="S"/>
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                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.35849999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14,19,28H,3-4,17H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
