<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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="2.1917"
                        y3="-1.4963"
                        z3="2.2426"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.7767"
                        y3="1.9160"
                        z3="-1.7583"/>
                  <atom elementType="O" id="a3" x3="0.1921" y3="2.3732" z3="0.6109"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.7452"
                        y3="-0.9952"
                        z3="-0.7956"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.6309"
                        y3="2.2955"
                        z3="-1.4121"/>
                  <atom elementType="O" id="a6" x3="4.0288" y3="2.9279" z3="0.2838"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.9210"
                        y3="0.4323"
                        z3="2.1707"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.8395"
                        y3="-2.3593"
                        z3="-0.7566"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.8907"
                        y3="-0.1563"
                        z3="-0.9701"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.6872"
                        y3="0.5497"
                        z3="0.6271"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.3286"
                        y3="-0.4867"
                        z3="0.7110"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.7692"
                        y3="-2.0343"
                        z3="0.0884"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-6.0228"
                        y3="-0.0296"
                        z3="-0.0741"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-8.0501"
                        y3="0.9938"
                        z3="-0.7321"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1695"
                        y3="-0.7696"
                        z3="0.9413"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.1172"
                        y3="-0.0498"
                        z3="1.4009"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5309"
                        y3="1.2275"
                        z3="0.7946"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9812"
                        y3="0.7942"
                        z3="0.2958"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9526"
                        y3="-0.1241"
                        z3="0.5133"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7088"
                        y3="-1.4508"
                        z3="1.2291"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.3953"
                        y3="0.0392"
                        z3="0.0995"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.2904"
                        y3="2.1244"
                        z3="-0.2493"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.6008"
                        y3="-0.1959"
                        z3="1.1745"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.6907"
                        y3="-0.7546"
                        z3="0.2968"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.6768"
                        y3="0.1209"
                        z3="-0.3449"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.0350"
                        y3="-0.9804"
                        z3="-1.2627"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.3492"
                        y3="1.1232"
                        z3="-1.2339"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.2616"
                        y3="-2.1303"
                        z3="-2.1967"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.6974"
                        y3="0.8633"
                        z3="-0.7637"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.8521"
                        y3="-3.7677"
                        z3="-0.9302"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.0565"
                        y3="-1.3968"
                        z3="0.0483"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.2570"
                        y3="0.0261"
                        z3="2.4861"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.5380"
                        y3="-1.6626"
                        z3="1.9125"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6647"
                        y3="-2.2622"
                        z3="0.4944"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.2556"
                        y3="-1.0246"
                        z3="-0.1497"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.5778"
                        y3="0.9999"
                        z3="-0.3913"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.0336"
                        y3="-0.0065"
                        z3="0.9907"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.8090"
                        y3="3.1734"
                        z3="-1.8119"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.3738"
                        y3="1.4216"
                        z3="-1.5920"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.1006"
                        y3="-3.0732"
                        z3="-1.6683"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.2931"
                        y3="-2.1054"
                        z3="-2.5599"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.5882"
                        y3="-2.0489"
                        z3="-3.0535"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.6848"
                        y3="-4.0281"
                        z3="-1.5889"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.9956"
                        y3="-4.2686"
                        z3="0.0322"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.9191"
                        y3="-4.1025"
                        z3="-1.3942"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.5323"
                        y3="1.6974"
                        z3="-1.2816"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.6317"
                        y3="0.3919"
                        z3="-0.1585"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 5 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.33049999999974</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/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14,19,25H,3-4,17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,30,21,20,27,26,19,25,24,16,18,23,17,15,22,29,14,13,11,12,10,9,7,3,5,6,8,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,22.1,23.1,24.1,26.1/rA:47SSO1OOO1O1OO1NNN2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;;s1s10;s11s15;s3s10s16;s10;s18;s1s19;s4s19;s5s6s18;s7s11;s12s23;s13s24;s4s9;s2s25;s26;s2s13s14;s8;s15;s16;s20;s20;s11;s21;s21;s5;s27;s28;s28;s28;s30;s30;s30;s14;s14;/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-29119.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=000002632.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=4GB</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">000002632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 32 16 16 16 16 16 16 16 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="47">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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="47">0 0 0 0 0 0 0 0 0 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 23 24 25 26 27 28 28 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">15 20 27 29 17 21 26 22 38 22 23 12 30 26 15 17 18 16 23 35 24 25 29 29 46 47 16 31 17 32 19 22 20 21 33 34 36 37 24 25 27 28 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8073 1.8251 1.715 1.7161 1.2088 1.412 1.3719 1.3477 0.981 1.2145 1.2205 1.4019 1.4191 1.2235 1.4516 1.3507 1.3579 1.4609 1.3849 1.0176 1.2989 1.3812 1.3145 1.3593 1.0147 1.0147 1.5443 1.0971 1.5554 1.0968 1.3543 1.4704 1.5271 1.5097 1.0952 1.0955 1.0941 1.0972 1.5068 1.4665 1.3792 1.4987 1.0811 1.0928 1.0939 1.0928 1.0932 1.0944 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">15 27 21 22 12 15 15 17 16 16 23 8 25 29 29 46 1 1 1 10 10 16 11 11 11 15 15 17 3 3 10 10 10 19 18 18 20 1 1 1 19 19 33 4 4 4 19 19 36 5 5 6 7 7 11 12 12 23 13 13 24 4 4 9 2 2 25 26 26 26 40 40 41 2 2 13 8 8 8 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 4 5 8 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">20 29 26 38 30 17 18 18 23 35 35 24 29 46 47 47 10 16 31 16 31 31 15 17 32 17 32 32 10 16 16 19 22 22 20 21 21 19 33 34 33 34 34 19 36 37 36 37 37 6 18 18 11 24 24 23 25 25 24 27 27 9 28 28 25 39 39 40 41 42 41 42 42 13 14 14 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">93.4562 89.1853 116.1637 112.112 108.0955 97.1182 123.7991 139.0822 122.7437 119.8694 117.3863 111.7929 108.8596 121.7959 121.7747 116.4294 108.6368 116.383 114.4854 86.4426 112.3415 115.0172 114.264 114.0181 112.4727 85.3873 115.6525 112.4561 134.1629 136.1221 89.5963 121.4815 116.9815 121.4729 123.3566 124.6146 112.0251 114.4989 106.1423 108.6934 109.8543 109.606 107.802 109.3492 108.5149 109.8924 112.1675 109.1962 107.6921 126.3161 109.3777 124.3061 128.4823 118.4596 113.058 120.1636 118.5101 121.3254 120.2938 115.9148 123.7914 125.6892 110.2478 124.063 109.5921 121.4745 128.9334 109.7805 109.3932 109.7739 108.6098 110.6462 108.6062 116.4482 119.2393 124.3125 108.474 110.3545 110.3579 108.7216 108.7245 110.1563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">20 20 20 15 15 15 29 29 27 27 26 26 26 21 21 38 38 30 12 12 12 17 17 17 18 18 18 15 15 18 18 15 15 17 17 23 23 23 35 35 35 16 16 35 35 8 8 29 29 25 25 46 46 47 47 1 1 1 10 10 10 31 31 31 11 11 15 15 32 32 10 10 22 22 10 10 19 19 18 18 18 21 21 21 18 18 18 20 20 20 7 7 11 11 12 12 23 23 13 13 24 24 4 4 4 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">15 15 15 20 20 20 27 27 29 29 21 21 21 26 26 22 22 12 30 30 30 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 23 23 23 23 24 24 25 25 29 29 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">10 16 31 19 33 34 25 39 13 14 19 36 37 9 28 6 18 24 43 44 45 1 16 31 1 16 31 3 16 3 16 19 22 19 22 15 17 32 15 17 32 7 24 7 24 23 25 24 27 2 14 2 13 2 13 11 17 32 11 17 32 11 17 32 3 10 3 10 3 10 20 21 20 21 5 6 5 6 1 33 34 1 33 34 4 36 37 4 36 37 12 25 12 25 13 27 13 27 2 39 2 39 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-60.9988 -156.4036 65.4708 46.8216 168.1839 -76.0988 -0.0057 179.9765 0.0056 -179.9828 179.9973 57.3593 -60.157 -0.0019 179.9728 -0.0052 179.9835 -179.9963 -179.9822 61.0124 -60.9713 -126.331 -9.6579 105.9711 53.4732 170.1463 -74.2247 -174.0524 9.5704 6.196 -170.1812 -14.6306 168.2393 165.0728 -12.0573 164.9782 -99.0356 30.5237 -15.3015 80.6847 -149.7561 0.0015 -179.8791 -179.7253 0.3941 -179.6739 -0.0058 -179.9971 -0.0012 -0.0035 179.9842 0.0321 -179.9553 179.9543 -0.0331 -128.2972 117.4007 4.6718 122.6419 8.3397 -104.3891 9.6077 -104.6944 142.5767 60.2544 -123.4953 174.7992 -8.9505 -69.3132 106.9371 -4.5591 176.1961 172.4421 -6.8027 -62.8598 117.1292 120.0098 -60.0012 -19.1172 -138.4178 103.309 160.2123 40.9118 -77.3614 -119.6778 0.753 120.0495 61.0026 -178.5666 -59.27 -120.2346 60.1069 59.6591 -119.9994 60.3316 -119.664 -120.0044 60.0001 0.0052 -179.9753 -179.9991 0.0204 -60.8834 -179.97 60.9517 119.0918 0.0052 -119.0731</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">249</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 24753 NPrTT= 125929 LenC2= 17539 LenP2D= 52009.</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= 350 RedAO= T EigKep= 9.73D-04 NBF= 350</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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 29 out of a maximum of 249</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="135">0.00063 0.00196 0.00235 0.00430 0.00556 0.00718 0.00789 0.00840 0.01014 0.01072 0.01171 0.01289 0.01364 0.01565 0.01756 0.01875 0.01923 0.01966 0.02016 0.02069 0.02178 0.02203 0.02219 0.02241 0.02318 0.02374 0.02405 0.02511 0.03434 0.03553 0.03941 0.04127 0.04640 0.04916 0.05349 0.05579 0.06579 0.06723 0.06800 0.07062 0.07276 0.07340 0.07506 0.07648 0.08877 0.10265 0.10870 0.11241 0.11472 0.11815 0.12682 0.14230 0.15041 0.15571 0.15741 0.16000 0.16003 0.16003 0.16023 0.16031 0.16042 0.16265 0.16490 0.18509 0.21222 0.21563 0.22045 0.22450 0.23050 0.23519 0.24040 0.24118 0.24547 0.24909 0.24997 0.25016 0.25047 0.25082 0.25151 0.25344 0.25546 0.25771 0.26100 0.26609 0.26753 0.28475 0.29048 0.29751 0.30962 0.31746 0.32448 0.32904 0.33518 0.33960 0.34005 0.34020 0.34087 0.34186 0.34311 0.34330 0.34383 0.34393 0.34488 0.34494 0.34606 0.34846 0.35594 0.35921 0.36022 0.36806 0.37394 0.41017 0.42532 0.44401 0.44552 0.44845 0.45197 0.45210 0.47897 0.48253 0.48829 0.49449 0.51175 0.51622 0.53164 0.53770 0.55405 0.56499 0.58874 0.60994 0.75680 0.91534 0.94509 0.97045 0.99880</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.12893134D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00175822 0.00000209 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000188 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">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 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 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</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">0.000086 0.000013 0.008654 0.001758</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.121656e-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 23 24 25 26 27 28 28 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">15 20 27 29 17 21 26 22 38 22 23 12 30 26 15 17 18 16 23 35 24 25 29 29 46 47 16 31 17 32 19 22 20 21 33 34 36 37 24 25 27 28 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8912 1.8988 1.7916 1.8658 1.2385 1.5063 1.4047 1.3942 0.9949 1.2545 1.2693 1.4257 1.4804 1.2518 1.4811 1.4334 1.4095 1.4373 1.388 1.0268 1.3329 1.4163 1.3156 1.3746 1.0149 1.0175 1.5733 1.1009 1.5697 1.1055 1.381 1.4971 1.5204 1.5112 1.104 1.1052 1.0967 1.1068 1.5293 1.4704 1.3984 1.5118 1.0862 1.1025 1.0994 1.1047 1.1009 1.1041 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">15 27 21 22 12 15 15 17 16 16 23 8 25 29 29 46 1 1 1 10 10 16 11 11 11 15 15 17 3 3 10 10 10 19 18 18 20 1 1 1 19 19 33 4 4 4 19 19 36 5 5 6 7 7 11 12 12 23 13 13 24 4 4 9 2 2 25 26 26 26 40 40 41 2 2 13 8 8 8 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 4 5 8 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">20 29 26 38 30 17 18 18 23 35 35 24 29 46 47 47 10 16 31 16 31 31 15 17 32 17 32 32 10 16 16 19 22 22 20 21 21 19 33 34 33 34 34 19 36 37 36 37 37 6 18 18 11 24 24 23 25 25 24 27 27 9 28 28 25 39 39 40 41 42 41 42 42 13 14 14 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">92.8934 86.5128 117.1823 109.3345 107.8988 94.6914 126.8252 134.8938 121.5606 122.3759 115.8765 116.9573 112.2252 121.9935 118.0586 119.9475 110.6139 115.5539 109.9131 88.7171 114.0334 116.5078 119.4088 118.0469 108.2803 86.0053 111.9804 111.7631 133.0413 136.3447 90.5856 121.1029 115.9741 122.912 123.4496 122.9145 113.6098 116.5243 105.1588 107.5703 109.5802 110.2099 107.3373 109.6331 105.5327 107.6881 113.3333 110.4759 109.9207 122.5246 110.9621 126.4887 121.7597 123.9449 114.2954 110.7783 129.3675 119.854 120.7269 115.0674 124.2056 123.3277 110.1692 126.5006 111.7982 121.0775 127.1238 110.6242 109.7913 109.5453 110.414 107.3018 109.1151 114.3962 120.0792 125.5246 104.2145 110.5705 110.5638 110.5271 110.5783 110.2493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">20 20 20 15 15 15 29 29 27 27 26 26 26 21 21 38 38 30 12 12 12 17 17 17 18 18 18 15 15 18 18 15 15 17 17 23 23 23 35 35 35 16 16 35 35 8 8 29 29 25 25 46 46 47 47 1 1 1 10 10 10 31 31 31 11 11 15 15 32 32 10 10 22 22 10 10 19 19 18 18 18 21 21 21 18 18 18 20 20 20 7 7 11 11 12 12 23 23 13 13 24 24 4 4 4 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">15 15 15 20 20 20 27 27 29 29 21 21 21 26 26 22 22 12 30 30 30 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 23 23 23 23 24 24 25 25 29 29 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">10 16 31 19 33 34 25 39 13 14 19 36 37 9 28 6 18 24 43 44 45 1 16 31 1 16 31 3 16 3 16 19 22 19 22 15 17 32 15 17 32 7 24 7 24 23 25 24 27 2 14 2 13 2 13 11 17 32 11 17 32 11 17 32 3 10 3 10 3 10 20 21 20 21 5 6 5 6 1 33 34 1 33 34 4 36 37 4 36 37 12 25 12 25 13 27 13 27 2 39 2 39 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-53.5879 -152.4082 73.2147 47.8737 169.4258 -76.3923 0.0768 -179.6892 -0.0353 179.9702 -107.9209 129.6932 12.3177 5.4671 -173.9937 -7.5961 174.104 179.1618 -178.875 62.3466 -60.0397 -116.7182 0.1899 118.7983 44.3912 161.2992 -80.0923 178.0593 -0.1903 19.5182 -158.7314 -11.257 167.5665 141.6464 -39.5301 120.1027 -137.793 -9.5918 -65.0728 37.0315 165.2327 -2.8817 177.1542 -178.0245 2.0114 -179.2619 0.5329 -179.9401 0.0795 -0.016 179.978 -0.1129 179.8934 179.6411 -0.3527 -127.7499 112.1377 0.2604 119.9392 -0.1732 -112.0505 3.5761 -116.5363 131.5864 60.6645 -121.1887 -177.9678 0.1789 -65.8745 112.2723 0.5109 178.5336 -178.2293 -0.2066 -31.957 149.826 146.8431 -31.3739 -26.4268 -145.6181 96.4789 155.3847 36.1934 -81.7096 -124.0559 -6.4414 117.4185 54.1436 171.7581 -64.382 178.8114 -1.0057 -1.2254 178.9575 3.2336 -176.7879 -176.9876 2.9909 -0.1067 179.642 179.9137 -0.3376 -46.1606 -168.2684 71.9263 134.3999 12.2921</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.1917"
                                 y3="-1.4963"
                                 z3="2.2426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.7767"
                                 y3="1.9160"
                                 z3="-1.7583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.1921" y3="2.3732" z3="0.6109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.7452"
                                 y3="-0.9952"
                                 z3="-0.7956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.6309"
                                 y3="2.2955"
                                 z3="-1.4121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="4.0288" y3="2.9279" z3="0.2838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.9210"
                                 y3="0.4323"
                                 z3="2.1707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.8395"
                                 y3="-2.3593"
                                 z3="-0.7566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.8907"
                                 y3="-0.1563"
                                 z3="-0.9701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.6872"
                                 y3="0.5497"
                                 z3="0.6271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.3286"
                                 y3="-0.4867"
                                 z3="0.7110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.7692"
                                 y3="-2.0343"
                                 z3="0.0884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-6.0228"
                                 y3="-0.0296"
                                 z3="-0.0741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-8.0501"
                                 y3="0.9938"
                                 z3="-0.7321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1695"
                                 y3="-0.7696"
                                 z3="0.9413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.1172"
                                 y3="-0.0498"
                                 z3="1.4009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.5309"
                                 y3="1.2275"
                                 z3="0.7946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.9812"
                                 y3="0.7942"
                                 z3="0.2958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.9526"
                                 y3="-0.1241"
                                 z3="0.5133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7088"
                                 y3="-1.4508"
                                 z3="1.2291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.3953"
                                 y3="0.0392"
                                 z3="0.0995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.2904"
                                 y3="2.1244"
                                 z3="-0.2493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.6008"
                                 y3="-0.1959"
                                 z3="1.1745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.6907"
                                 y3="-0.7546"
                                 z3="0.2968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.6768"
                                 y3="0.1209"
                                 z3="-0.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.0350"
                                 y3="-0.9804"
                                 z3="-1.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.3492"
                                 y3="1.1232"
                                 z3="-1.2339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.2616"
                                 y3="-2.1303"
                                 z3="-2.1967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.6974"
                                 y3="0.8633"
                                 z3="-0.7637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.8521"
                                 y3="-3.7677"
                                 z3="-0.9302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.0565"
                                 y3="-1.3968"
                                 z3="0.0483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.2570"
                                 y3="0.0261"
                                 z3="2.4861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.5380"
                                 y3="-1.6626"
                                 z3="1.9125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.6647"
                                 y3="-2.2622"
                                 z3="0.4944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.2556"
                                 y3="-1.0246"
                                 z3="-0.1497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.5778"
                                 y3="0.9999"
                                 z3="-0.3913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.0336"
                                 y3="-0.0065"
                                 z3="0.9907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.8090"
                                 y3="3.1734"
                                 z3="-1.8119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.3738"
                                 y3="1.4216"
                                 z3="-1.5920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.1006"
                                 y3="-3.0732"
                                 z3="-1.6683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.2931"
                                 y3="-2.1054"
                                 z3="-2.5599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.5882"
                                 y3="-2.0489"
                                 z3="-3.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.6848"
                                 y3="-4.0281"
                                 z3="-1.5889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.9956"
                                 y3="-4.2686"
                                 z3="0.0322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.9191"
                                 y3="-4.1025"
                                 z3="-1.3942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.5323"
                                 y3="1.6974"
                                 z3="-1.2816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.6317"
                                 y3="0.3919"
                                 z3="-0.1585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 5 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.33049999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14,19,25H,3-4,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,30,21,20,27,26,19,25,24,16,18,23,17,15,22,29,14,13,11,12,10,9,7,3,5,6,8,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,22.1,23.1,24.1,26.1/rA:47SSO1OOO1O1OO1NNN2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;;s1s10;s11s15;s3s10s16;s10;s18;s1s19;s4s19;s5s6s18;s7s11;s12s23;s13s24;s4s9;s2s25;s26;s2s13s14;s8;s15;s16;s20;s20;s11;s21;s21;s5;s27;s28;s28;s28;s30;s30;s30;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 9.547062 0.000000 4.651223 6.438068 0.000000 4.702034 11.922921 6.645395 0.000000 5.284645 8.423278 3.169592 4.572488 0.000000 5.175459 10.066874 3.890367 4.416090 2.286948 0.000000 5.464830 5.078723 3.986409 9.270368 6.865243 7.621557 0.000000 7.692707 4.489982 7.041563 10.672308 8.826308 10.377074 4.476914 0.000000 6.677997 13.846065 8.256293 2.310276 5.819981 5.098904 11.274038 12.921176 0.000000 2.655273 7.954037 2.358122 4.569262 2.845474 3.355113 4.861275 7.278373 6.444602 0.000000 3.969585 5.626367 3.240614 7.250315 5.284490 6.367396 2.347557 4.241096 9.377140 3.190018 0.000000 6.361002 4.800544 5.949030 9.611711 7.871464 9.245021 3.337594 1.401853 11.857511 6.061316 2.956218 0.000000 8.660041 2.585044 6.698332 11.829572 9.059959 10.483776 3.856636 2.700649 13.942896 7.763464 4.781301 3.020586 0.000000 10.951890 2.659302 8.464057 13.938094 10.781493 12.274878 5.920236 4.642395 15.984007 9.841731 7.032281 5.307421 2.364372 0.000000 1.807309 7.921489 3.307819 4.899464 4.131467 4.720107 4.437136 6.443453 7.014565 1.451650 2.524594 5.168913 7.301220 9.534719 0.000000 2.851638 6.773098 2.567235 6.331361 4.578805 5.225316 2.947254 5.682316 8.352212 2.052809 1.460936 4.358670 6.087047 8.280682 1.544325 0.000000 3.503434 6.839382 1.208784 5.887109 3.228026 3.922701 3.800212 6.641728 7.693876 1.350740 2.530457 5.443245 6.729482 8.718887 2.101842 1.555355 0.000000 3.108011 9.065240 3.220498 3.468833 2.300768 2.377033 6.203401 8.497968 5.158405 1.357931 4.515249 7.321976 9.049171 11.080884 2.478790 3.396125 2.537818 0.000000 2.823859 10.197130 4.515240 2.384418 3.362814 3.061565 7.092456 9.160229 4.208342 2.366219 5.297324 7.965902 9.993126 12.118809 2.888858 4.166128 3.689713 1.354326 0.000000 1.825060 10.499267 5.231857 2.907560 4.708776 4.490992 6.956071 8.822801 4.899030 2.907107 5.154931 7.586973 9.920795 12.169392 2.644789 4.078062 4.178652 2.537809 1.527069 0.000000 4.148939 11.479869 5.725590 1.411955 3.875272 3.200918 8.579350 10.546888 2.722000 3.780076 6.772100 9.396147 11.419627 13.504873 4.384081 5.664735 5.055453 2.537014 1.509729 2.518011 0.000000 4.530582 9.194173 3.225106 4.007043 1.347709 1.214513 6.877579 9.298182 5.184969 2.412055 5.392141 8.200413 9.560654 11.406941 3.780341 4.366010 3.083666 1.470432 2.464918 3.891373 2.983341 0.000000 5.079364 4.811214 3.836432 8.612543 6.345728 7.382619 1.220483 3.663499 10.708522 4.386629 1.384879 2.434027 3.646470 5.894521 3.820821 2.498174 3.460916 5.736823 6.587062 6.433413 8.071463 6.489779 0.000000 6.240103 3.963198 4.995791 9.501970 7.223993 8.552874 2.347908 2.237064 11.665840 5.543654 2.413058 1.298932 2.470199 4.808316 4.902770 3.806006 4.690249 6.849309 7.672316 7.490426 9.122743 7.571171 1.506780 0.000000 7.515769 2.535718 5.449091 10.491277 7.698719 9.168532 3.083512 2.519397 12.586094 6.452066 3.562941 2.378313 1.381195 3.505857 6.051985 4.885377 5.444554 7.714194 8.675429 8.675598 10.082230 8.215804 2.592048 1.466517 0.000000 6.000903 13.144368 7.847438 1.371855 5.490896 5.167563 10.625718 11.965001 1.223511 5.874650 8.607499 10.939237 13.146214 15.222984 6.269461 7.688611 7.170120 4.691633 3.659046 4.182577 2.363004 4.968782 9.970157 10.840833 11.799215 0.000000 7.856921 1.715017 5.058576 10.323596 7.080102 8.703519 3.756115 3.549087 12.309422 6.342740 3.936806 3.471986 2.339876 3.737005 6.226575 5.121321 5.285931 7.495531 8.574867 8.810403 9.894862 7.767582 3.255352 2.510537 1.379220 11.576959 0.000000 6.768547 13.658770 8.839794 2.356056 6.453424 6.495326 11.372179 12.188640 2.407694 6.799278 9.216706 11.265409 13.615934 15.695643 6.986575 8.468642 8.094753 5.752137 4.724237 4.981989 3.669106 6.137204 10.600652 11.316491 12.289120 1.498657 12.096401 0.000000 9.675828 1.716128 7.185717 12.580673 9.459852 10.973204 4.801839 3.719811 14.625144 8.504951 5.728984 4.206723 1.314498 1.359348 8.213495 6.987008 7.403328 9.736663 10.771638 10.845059 12.151446 10.080235 4.654101 3.575263 2.193029 13.864597 2.408875 14.348129 0.000000 8.052393 5.817652 8.095035 10.954800 9.643128 11.188174 5.566393 1.419115 13.244726 7.989216 5.086605 2.283614 4.009593 5.739192 6.982176 6.455702 7.543451 9.147382 9.637544 9.127958 10.980072 10.073767 4.717613 3.454439 3.936307 12.214039 4.926058 12.289297 4.987887 0.000000 2.472556 7.805836 3.908530 4.780937 4.271368 5.252909 4.865254 6.028025 7.020133 2.126418 2.637452 4.867792 7.211152 9.447442 1.097086 2.240872 2.778519 2.926808 3.197403 2.903773 4.570547 4.180637 4.010777 4.796882 5.943799 6.134702 6.100494 6.639376 8.117288 6.441287 0.000000 2.893635 7.214828 3.037589 6.916575 5.355941 5.624824 2.713185 6.099553 8.852322 2.740429 2.135947 4.725438 6.308897 8.486793 2.248210 1.096797 2.219306 3.984135 4.651369 4.414618 6.135514 4.946648 2.694991 4.146423 5.249589 8.260739 5.638096 9.116360 7.262290 6.868695 3.113325 0.000000 2.375236 11.518428 6.071959 3.039171 5.509678 4.897411 7.751900 9.774814 4.671073 3.830612 6.102732 8.513229 10.869396 13.134330 3.617661 4.953155 5.065494 3.327644 2.160425 1.095202 2.630220 4.535554 7.325184 8.434836 9.653459 4.096621 9.830709 4.951996 11.822708 10.034260 3.958122 5.115931 0.000000 2.410920 10.567500 5.793052 2.756423 5.047387 5.207116 7.310387 8.596269 4.943546 3.440189 5.303995 7.448466 9.957678 12.220572 2.941700 4.474285 4.699875 3.138183 2.157479 1.095490 2.906435 4.464913 6.632392 7.510913 8.715745 4.011151 8.869642 4.494119 10.896086 8.765381 2.783995 4.958116 1.770079 0.000000 4.222497 5.628061 3.770861 7.030594 5.265131 6.613249 3.206302 3.872220 9.223980 3.426647 1.017580 2.719259 4.870517 7.111846 2.671407 2.156513 3.025763 4.632168 5.326896 5.169913 6.740048 5.531025 2.061507 2.490376 3.613154 8.365092 3.919043 8.829240 5.792612 4.590053 2.350222 3.008091 6.182679 5.114281 0.000000 4.963277 11.473125 5.647665 2.042524 3.377104 2.563659 8.894696 10.951612 2.649776 4.046800 7.150063 9.838846 11.650511 13.632162 4.933565 6.061920 5.189351 2.693836 2.173235 3.482067 1.094137 2.552815 8.412560 9.458163 10.292309 2.608516 9.963459 3.986578 12.281607 11.480559 5.136105 6.578192 3.671183 3.884033 7.131082 0.000000 4.306617 12.277467 6.319046 2.061934 4.759309 3.623484 9.042666 11.261129 2.704810 4.396903 7.383144 10.050921 12.103351 14.223897 4.923843 6.164615 5.642776 3.231277 2.138294 2.747277 1.097157 3.688290 8.638433 9.777687 10.794106 2.651244 10.678371 4.022192 12.880716 11.676256 5.252864 6.465983 2.414374 3.308502 7.447783 1.769327 0.000000 6.214992 8.677452 3.654921 5.199169 0.980953 2.437240 7.497175 9.498630 6.133450 3.753792 6.072980 8.602557 9.554049 11.128193 5.080878 5.410522 3.971160 3.183182 4.193791 5.607187 4.490613 1.942644 7.038232 7.881745 8.216267 5.951029 7.468416 6.935629 9.839051 10.375390 5.236251 6.146435 6.344091 5.966321 6.075120 3.795848 5.325822 0.000000 7.361595 2.458865 4.298134 9.467383 6.070625 7.783704 3.916842 4.140214 11.391466 5.594492 3.623294 3.863073 3.380415 4.773911 5.644514 4.661321 4.580417 6.659087 7.778021 8.146933 9.037108 6.834349 3.296568 2.898937 2.223710 10.687430 1.081057 11.229131 3.470461 5.436192 5.501047 5.319094 9.186424 8.213643 3.542724 9.041607 9.859462 6.429944 0.000000 6.471403 13.810325 9.087651 2.629981 6.990479 7.018536 11.289770 11.996118 3.101620 6.906458 9.132495 11.059741 13.565714 15.714982 6.877102 8.405806 8.229390 5.981967 4.833888 4.746727 3.964871 6.598957 10.510829 11.211141 12.274397 2.132751 12.202311 1.092789 14.377035 11.995589 6.502936 8.999943 4.623726 4.140097 8.736646 4.532085 4.196834 7.580136 11.398338 0.000000 7.788587 14.655152 9.784581 3.291974 7.262636 7.183662 12.432801 13.258263 2.547230 7.800285 10.290582 12.349803 14.677641 16.734577 8.049127 9.520849 9.089150 6.691710 5.675390 5.983379 4.479840 6.946732 11.673431 12.393420 13.344697 2.128654 13.115254 1.093859 15.386832 13.349736 7.724843 10.154291 5.856553 5.547560 9.907314 4.660318 4.702923 7.648568 12.226738 1.775850 0.000000 6.905306 13.049472 8.596097 2.630408 6.101494 6.515876 11.129847 11.660378 3.101451 6.657277 8.904361 10.823469 13.114561 15.130325 6.852543 8.294605 7.888825 5.684319 4.834595 5.195126 3.965423 6.012941 10.283351 10.888320 11.787484 2.132671 11.532557 1.092794 13.792435 11.761936 6.375430 9.047074 5.386437 4.602167 8.426532 4.171738 4.564486 6.564780 10.649967 1.797366 1.775815 0.000000 9.117547 5.947223 8.964023 11.852118 10.448447 12.093261 6.455103 2.047474 14.130391 8.956187 6.066921 3.233898 4.289157 5.616781 8.000073 7.467526 8.481588 10.094861 10.608484 10.140183 11.923181 10.963667 5.642091 4.271780 4.447224 13.083891 5.333455 13.098868 5.062816 1.093199 7.419521 7.905895 11.061692 9.740210 5.541671 12.391981 12.654979 11.138042 5.919456 12.821255 14.142889 12.517540 0.000000 8.014287 6.485776 8.447522 11.259005 10.165477 11.545246 5.565573 2.071714 13.563641 8.260129 5.311349 2.549375 4.362976 6.132453 7.146882 6.593209 7.831384 9.451495 9.873126 9.227088 11.248665 10.469359 4.860741 3.757788 4.417188 12.538914 5.576051 12.640383 5.464977 1.094398 6.698911 6.849847 10.060631 8.901689 4.954213 11.820881 11.862861 10.940560 6.135686 12.273497 13.710870 12.191515 1.777864 0.000000 7.573669 6.309167 7.928246 10.169185 9.156267 10.742966 5.853984 2.071815 12.458882 7.560372 4.921033 2.549122 4.770402 6.593619 6.515875 6.220242 7.280264 8.628320 9.023851 8.491058 10.302566 9.594893 4.857742 3.757670 4.417267 11.391098 5.245820 11.381636 5.725002 1.094475 5.844503 6.746335 9.402655 8.029168 4.256346 10.827345 11.023666 9.918696 5.554472 11.071060 12.429203 10.833924 1.777959 1.794731 0.000000 11.731321 2.805060 8.952844 14.537307 11.179973 12.717934 6.708617 5.510827 16.530220 10.459375 7.786786 6.203999 3.276916 1.014653 10.254379 9.003467 9.309834 11.656099 12.744107 12.886400 14.093797 11.875361 6.693258 5.651968 4.269384 15.795942 4.222595 16.276854 2.081058 6.598081 10.163060 9.244966 13.868115 12.946019 7.851168 14.155355 14.840218 11.449231 5.175185 16.349181 17.297093 15.678135 6.401878 7.058858 7.411689 0.000000 11.246180 3.610161 9.076176 14.457704 11.490925 12.919566 6.167568 4.723093 16.551402 10.349965 7.406972 5.439790 2.644077 1.014672 9.930869 8.667384 9.249858 11.628744 12.612778 12.554239 14.033805 12.047667 6.204366 5.092665 3.968554 15.765404 4.475611 16.220750 2.080866 5.673021 9.854107 8.789956 13.488922 12.596507 7.510885 14.224407 14.715652 11.889495 5.546234 16.179978 17.275766 15.683873 5.501515 5.914207 6.628362 1.724982 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2774698 0.0495361 0.0470414</array>
                  </module>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9064 -4.7961 -6.1225</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8300</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.1627 -181.2693 -187.5180</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.6862 10.5617 -5.9003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4873 -3.6193 -9.8680 -18.6862 10.5617 -5.9003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-604.0395 -36.3224 -25.0540 -8.0101 -74.9372 -118.3465 77.6947 9.2045 -62.0025 4.2061</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20704.6554 -2879.0127 -1854.2975 -1233.9306 263.2626 484.3830 83.6701 -378.9826 119.3779 -3963.9559 -4081.2546 -747.0959 -5.9850 -142.7944 109.4866</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>
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                                 id="a1"
                                 x3="2.066164"
                                 y3="-0.005987"
                                 z3="1.935763">
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                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.818063"
                                 y3="0.423382"
                                 z3="2.70979">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.586666"
                                 y3="2.502116"
                                 z3="-1.717575">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.067582"
                                 y3="-1.414347"
                                 z3="-0.337774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.613824"
                                 y3="1.013014"
                                 z3="-3.318535">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.676621"
                                 y3="1.799181"
                                 z3="-2.594043">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.423751"
                                 y3="0.991574"
                                 z3="1.739922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-4.710325"
                                 y3="-1.23521"
                                 z3="-1.847461">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.061682"
                                 y3="-0.979521"
                                 z3="1.734644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.806372"
                                 y3="0.598937"
                                 z3="-0.767774">
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                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.394123"
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                                 z3="-0.213938">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.584051"
                                 y3="-0.671592"
                                 z3="-1.179339">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-6.232686"
                                 y3="-0.676092"
                                 z3="0.324719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-8.521639"
                                 y3="-0.973658"
                                 z3="0.952588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.11763"
                                 y3="-0.153169"
                                 z3="0.306258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.112231"
                                 y3="0.815066"
                                 z3="0.147033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.730913"
                                 y3="1.524487"
                                 z3="-0.970963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.188815"
                                 y3="0.604399"
                                 z3="-1.042396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.094231"
                                 y3="0.053796"
                                 z3="-0.15686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.691342"
                                 y3="-0.601216"
                                 z3="1.154752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.580872"
                                 y3="0.008499"
                                 z3="-0.424432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.595402"
                                 y3="1.212235"
                                 z3="-2.348741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.502349"
                                 y3="0.421272"
                                 z3="0.608725">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.795009"
                                 y3="-0.15809"
                                 z3="0.032458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.039452"
                                 y3="-0.089621"
                                 z3="0.812675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.845485"
                                 y3="-1.759506"
                                 z3="0.779737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.152955"
                                 y3="0.535715"
                                 z3="2.058249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.368502"
                                 y3="-3.170534"
                                 z3="0.635044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.241439"
                                 y3="-0.515328"
                                 z3="1.153879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.25784"
                                 y3="-1.722349"
                                 z3="-3.17013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.941921"
                                 y3="-1.21376"
                                 z3="0.069162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.246136"
                                 y3="1.462978"
                                 z3="1.032674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.465752"
                                 y3="-0.408717"
                                 z3="1.917631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.619004"
                                 y3="-1.696756"
                                 z3="1.028017">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-1.566374"
                                 y3="-0.17252"
                                 z3="-1.122269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.85177"
                                 y3="0.350784"
                                 z3="-1.430463">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.129085"
                                 y3="0.598276"
                                 z3="0.334924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.863342"
                                 y3="1.506051"
                                 z3="-4.145917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.366457"
                                 y3="1.039005"
                                 z3="2.613236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.564656"
                                 y3="-3.85116"
                                 z3="0.309452">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.794482"
                                 y3="-3.509425"
                                 z3="1.590243">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.154575"
                                 y3="-3.195592"
                                 z3="-0.140789">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.170698"
                                 y3="-2.122478"
                                 z3="-3.637606">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.502122"
                                 y3="-2.51867"
                                 z3="-3.05251">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.847165"
                                 y3="-0.891458"
                                 z3="-3.769596">
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                              </property>
                           </atom>
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                                 id="a46"
                                 x3="-9.260617"
                                 y3="-0.820196"
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                                 id="a47"
                                 x3="-8.719806"
                                 y3="-1.477024"
                                 z3="0.090858">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 5 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.33049999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14,19,25H,3-4,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,30,21,20,27,26,19,25,24,16,18,23,17,15,22,29,14,13,11,12,10,9,7,3,5,6,8,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,22.1,23.1,24.1,26.1/rA:47SSO1OOO1O1OO1NNN2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;;s1s10;s11s15;s3s10s16;s10;s18;s1s19;s4s19;s5s6s18;s7s11;s12s23;s13s24;s4s9;s2s25;s26;s2s13s14;s8;s15;s16;s20;s20;s11;s21;s21;s5;s27;s28;s28;s28;s30;s30;s30;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 8.928211 0.000000 4.671870 8.874271 0.000000 4.812879 13.368049 6.876262 0.000000 5.380144 11.209320 2.981589 5.167733 0.000000 5.531027 12.733862 4.241468 4.165608 2.323377 0.000000 4.603566 4.535797 4.826865 9.066864 7.139021 8.357678 0.000000 7.857772 5.287913 6.484025 10.884601 7.801393 9.893416 4.801698 0.000000 5.093469 13.984504 8.121912 2.339279 7.020560 5.669853 9.688070 12.307600 0.000000 2.782541 9.300814 2.451917 4.732455 2.707365 3.607517 4.933218 6.855447 6.030913 0.000000 4.083304 6.163564 3.338796 7.651403 5.123266 6.696571 2.322104 3.993025 8.767538 3.264243 0.000000 6.486279 5.175241 5.268491 9.716683 6.769617 8.737552 3.554504 1.425674 11.041637 5.553403 2.573425 0.000000 8.480295 2.690738 7.795866 12.340199 9.715304 11.561105 4.392254 2.710824 13.372366 8.212533 4.960354 3.045896 0.000000 10.677293 2.818094 10.108016 14.652802 12.090819 13.944938 6.454941 4.736538 15.602934 10.587753 7.329372 5.386662 2.392085 0.000000 1.891208 8.311714 3.380586 5.148532 4.091175 4.988972 3.988384 6.306693 6.168866 1.481072 2.600432 4.957979 7.368916 9.695692 0.000000 2.935829 7.189528 2.609857 6.587520 4.413697 5.604917 2.812752 5.415174 7.563471 2.136497 1.437345 4.002867 6.301991 8.635195 1.573337 0.000000 3.546026 8.470384 1.238545 6.125171 3.052549 4.275332 4.193424 6.163705 7.325913 1.433367 2.579109 4.846143 7.417079 9.774994 2.143682 1.569740 0.000000 3.240733 10.688744 3.290650 3.585963 2.382937 2.459407 6.276312 8.150380 5.021938 1.409466 4.668899 6.893375 9.605901 11.983528 2.585070 3.515114 2.625442 0.000000 2.914738 11.288597 4.553363 2.466230 3.620483 3.053754 6.852831 9.057587 3.667601 2.429957 5.493079 7.779952 10.363873 12.706168 3.019514 4.285581 3.760000 1.380984 0.000000 1.898811 10.673122 5.245946 2.921529 4.876175 4.559183 6.346162 8.944453 3.440724 2.947810 5.338710 7.640960 9.958960 12.220331 2.746759 4.181928 4.219172 2.556071 1.520423 0.000000 4.233663 12.795665 5.729960 1.506283 4.264769 2.954898 8.350141 10.463296 2.798319 3.835799 6.983232 9.221074 11.857067 14.203578 4.525547 5.778282 5.110677 2.541439 1.511208 2.536907 0.000000 4.709523 11.603933 3.333865 4.129721 1.394161 1.254478 7.279839 8.673313 5.787307 2.464999 5.507490 7.514043 10.358787 12.747532 3.879781 4.487000 3.193911 1.497102 2.528864 3.946171 3.015632 0.000000 4.776493 4.799986 4.391309 8.815275 6.476786 7.980850 1.269263 3.694853 9.731424 4.526741 1.387997 2.358305 3.898754 6.188370 3.677732 2.465947 3.763839 5.928666 6.651017 6.301225 8.159427 6.823107 0.000000 6.164337 4.079837 5.416492 9.949169 7.326240 9.082838 2.473360 2.352039 11.019979 5.708671 2.451925 1.332907 2.509185 4.883935 4.920265 3.810907 4.931723 7.107074 7.894355 7.582965 9.388485 7.884546 1.529285 0.000000 7.194310 2.650599 6.691223 11.244761 8.766718 10.467826 2.978366 2.914965 12.168788 7.059549 3.804576 2.534759 1.416282 3.595375 6.178200 5.053617 6.251706 8.463293 9.186116 8.752458 10.692584 9.287092 2.596055 1.470396 0.000000 5.220454 13.970778 7.973130 1.404670 6.510734 5.361960 9.716436 11.862285 1.251785 5.774920 8.544879 10.667556 13.130856 15.388175 5.967648 7.445707 7.158040 4.720111 3.425591 3.380959 2.484976 5.402004 9.600366 10.786244 12.001722 0.000000 7.240451 1.791565 7.146106 11.638047 9.458356 10.948093 2.785264 4.311226 12.312516 7.511500 4.399998 3.794868 2.374746 3.853404 6.547081 5.398119 6.691316 8.899654 9.520998 8.962729 11.029810 9.819012 3.023232 2.535589 1.398350 12.282720 0.000000 6.310390 14.781049 9.149157 2.392271 7.465911 6.509324 10.697295 12.482243 2.470586 6.863971 9.453642 11.379592 13.831517 16.044428 6.948813 8.490261 8.287344 5.876539 4.663075 4.515860 3.797942 6.507528 10.504069 11.578511 12.785965 1.511781 13.135779 0.000000 9.354263 1.865819 8.867324 13.422493 10.929983 12.706063 5.081763 3.991593 14.322431 9.316502 6.056860 4.341061 1.315650 1.374590 8.409735 7.321837 8.499071 10.717631 11.425382 10.933119 12.929699 11.519112 4.861418 3.641852 2.268566 14.146709 2.506858 14.858321 0.000000 8.307170 6.762570 6.589785 10.711277 7.397568 9.620689 5.902362 1.480371 12.358810 6.923464 4.574561 2.349752 4.148330 5.978070 6.591152 5.884566 6.345546 8.086636 9.054920 9.118719 10.360258 8.423769 4.685788 3.594119 4.374866 11.785018 5.765070 12.318622 5.390345 0.000000 2.491353 8.358857 4.138402 5.145701 4.385234 5.488029 4.356913 5.968399 6.346667 2.175685 2.784171 4.726216 7.199263 9.507737 1.100883 2.287671 2.936730 3.096739 3.405120 3.018780 4.822594 4.332743 3.850643 4.853277 6.131340 5.971166 6.645649 6.741671 8.284431 6.147292 0.000000 2.884468 6.861756 3.055689 7.072494 5.226362 6.123696 2.337612 5.958556 7.737103 2.863733 2.069986 4.537738 6.396531 8.627141 2.235949 1.105477 2.230016 4.103896 4.715884 4.447419 6.180023 5.123890 2.520988 4.027753 5.043297 7.793552 5.097892 8.922458 7.270671 6.625983 3.082979 0.000000 2.433217 11.342150 6.060938 2.943468 5.733096 5.027373 7.032613 9.952859 2.664237 3.911402 6.272819 8.629000 10.819678 13.035443 3.724480 5.058715 5.101987 3.379161 2.157651 1.103970 2.627322 4.646172 7.138385 8.476842 9.574531 2.963539 9.665985 4.206973 11.732562 10.183909 4.059842 5.146676 0.000000 2.468606 10.782194 5.862071 2.817921 5.219747 5.143875 6.651978 8.823781 3.586890 3.432303 5.528020 7.603116 9.929359 12.162391 3.026627 4.583394 4.765857 3.125218 2.166612 1.105216 2.977655 4.457048 6.490979 7.637160 8.808979 3.236628 9.110026 4.047862 10.925238 8.925792 2.884347 4.992318 1.779730 0.000000 4.751276 6.528400 3.484773 7.773986 4.868586 6.710344 3.206610 3.397005 9.124503 3.477963 1.026838 2.079267 4.911398 7.302230 3.040549 2.168175 2.860114 4.818900 5.746797 5.745623 7.183513 5.483220 2.055475 2.510063 3.976576 8.769009 4.845705 9.586879 6.124111 3.720174 2.965676 3.010260 6.758944 5.816800 0.000000 5.078344 13.329352 5.694909 2.087159 3.806266 2.198351 8.885168 10.688644 3.640261 4.106821 7.347704 9.494368 12.254355 14.629694 5.067766 6.186547 5.273698 2.703007 2.190710 3.501012 1.096651 2.583898 8.599684 9.770334 11.128537 3.213374 11.545964 4.355052 13.373896 10.465588 5.366869 6.669968 3.702380 3.901511 7.442962 0.000000 4.408531 13.164315 6.209329 2.122960 5.086928 3.482912 8.676388 11.207912 2.306164 4.461142 7.550156 9.912142 12.427288 14.747752 5.067561 6.247906 5.630583 3.246881 2.163086 2.837867 1.106796 3.741464 8.637589 9.957470 11.199896 2.504041 11.413071 3.978712 13.441789 11.205308 5.500979 6.471321 2.507124 3.471031 7.870046 1.804092 0.000000 6.317324 11.912283 3.474514 5.770428 0.994940 2.404625 7.928502 8.376028 7.641016 3.654025 5.924834 7.423718 10.367549 12.718549 5.061856 5.268863 3.824648 3.248192 4.420035 5.763961 4.845316 1.962673 7.250794 8.035037 9.465091 7.126246 10.183038 8.063777 11.587942 7.879465 5.371789 6.040573 6.557489 6.131769 5.619825 4.199885 5.618459 0.000000 6.552068 2.529562 6.740181 11.117400 9.160290 10.462834 2.130501 5.018777 11.638245 7.051858 4.172821 4.233430 3.414920 4.906537 6.067836 4.922474 6.250229 8.404443 8.956970 8.351385 10.451733 9.383092 2.806164 2.901724 2.229067 11.700471 1.086228 12.623103 3.579273 6.409696 6.302868 4.433393 8.977064 8.588649 4.823097 11.010782 10.749016 9.908294 0.000000 6.137319 14.252385 8.955966 2.569833 7.240964 6.627316 10.309694 11.773728 3.244151 6.603412 8.979735 10.738827 13.185342 15.371725 6.583711 8.147446 8.035521 5.751157 4.644258 4.419570 4.050109 6.443635 10.027653 11.001734 12.208921 2.162187 12.633503 1.102466 14.228461 11.565715 6.215205 8.668910 4.340743 3.719497 9.038577 4.603460 4.470777 7.889851 12.194686 0.000000 6.723623 15.173886 9.951528 3.329983 8.449129 7.443830 11.166633 13.166627 2.637852 7.635205 10.099615 12.049684 14.366307 16.524301 7.582443 9.126895 9.044007 6.713160 5.425935 5.048078 4.618958 7.445935 11.065193 12.164475 13.304493 2.149357 13.572706 1.099414 15.337339 13.081027 7.385212 9.470333 4.560923 4.586555 10.301373 5.272571 4.606797 9.076050 13.023947 1.808226 0.000000 7.180139 15.665332 9.603301 2.750850 7.649206 6.562193 11.531280 13.124842 3.102037 7.422348 10.159883 12.051742 14.613619 16.859080 7.679504 9.192840 8.836237 6.317563 5.200498 5.322561 4.119539 6.714913 11.278896 12.330814 13.588175 2.150216 13.994598 1.104742 15.681110 12.861392 7.482921 9.677356 5.060749 4.917725 10.227371 4.420741 4.326933 8.132875 13.501582 1.777731 1.795725 0.000000 9.376254 7.034532 7.630244 11.734108 8.398327 10.650734 6.794177 2.050319 13.408898 8.020071 5.632817 3.265823 4.349698 5.798144 7.679538 6.967119 7.432386 9.168011 10.133640 10.189047 11.421988 9.467100 5.623351 4.384143 4.894357 12.807549 6.285624 13.288548 5.461614 1.100884 7.206248 7.675827 11.254279 9.960328 4.808369 11.510139 12.282857 8.830085 7.050873 12.501446 14.048129 13.818184 0.000000 7.886841 7.270160 6.611243 10.008425 7.067415 9.259907 6.037558 2.135220 11.699564 6.566552 4.505764 2.631954 4.717706 6.604803 6.182154 5.730814 6.212773 7.652631 8.526837 8.551234 9.787449 8.049211 4.800776 3.895529 4.816982 11.060534 6.178542 11.497542 5.974076 1.104116 5.585441 6.568386 9.625031 8.248435 3.602412 9.917666 10.674746 7.610062 6.745725 10.696651 12.253572 12.033908 1.812029 0.000000 8.264542 7.248274 5.948613 10.504905 6.750915 9.015343 5.993890 2.134903 12.219140 6.572267 4.474276 2.612854 4.743470 6.645034 6.465822 5.674676 5.884552 7.692869 8.775599 9.009025 10.044299 7.863597 4.764608 3.872489 4.802260 11.652584 6.140496 12.263207 5.991926 1.103808 6.146161 6.447681 10.083758 8.911188 3.567523 10.054057 10.889994 7.135865 6.688565 11.567389 13.080886 12.748296 1.812338 1.811376 0.000000 11.360094 2.945535 10.918802 15.465546 12.994681 14.797278 7.073691 5.742617 16.323406 11.412567 8.153758 6.335925 3.300866 1.014886 10.483706 9.411134 10.587675 12.812701 13.502317 12.962565 15.006055 13.610547 6.946988 5.732962 4.361395 16.155916 4.346706 16.823906 2.097081 6.992373 10.328905 9.318361 13.735525 12.923494 8.197671 15.463780 15.509191 13.629949 5.326731 16.167026 17.265864 17.665530 6.795766 7.614532 7.647081 0.000000 11.041050 3.753262 10.281751 14.793732 12.094438 14.050142 6.960869 4.459988 15.874663 10.763238 7.538283 5.351458 2.623347 1.017461 9.928451 8.907704 9.972594 12.142151 12.907530 12.487414 14.386859 12.839319 6.521387 5.098689 3.998864 15.583088 4.543586 16.186346 2.059234 5.532031 9.665338 9.018521 13.354300 12.376299 7.371907 14.764353 14.995199 12.689300 5.625340 15.469295 16.706302 16.963251 5.187892 6.179807 6.244087 1.759598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2765988 0.0465191 0.0437748</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= 317 317 317 317 317 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 24753 NPrTT= 125929 LenC2= 17248 LenP2D= 51043.</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= 350 RedAO= T EigKep= 1.25D-03 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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= 306 307 307 308 308 MxSgAt= 47 MxSgA2= 47.</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">-2213.67074954420</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00176567325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.668983870945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.01959335990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.017827686645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.15543199667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135838636775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.29821478788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142782791207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.31535968233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017144894457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32015793320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004798250869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32045309414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295160939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32059100331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137909165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32059603290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005029589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051038401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000085648886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051319686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002812849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051135812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001838735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051559884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004240715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051570679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051571141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051571178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051571189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.32051571196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-2214.32051571</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.208685759935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.155525360823e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.960522544643e+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=      390344 IEndB=      390344 NGot=   536870912 MDV=   536620059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   536620059 LenY=   536497118</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">-3.56602150e-01 -1.88692100e+00 -2.40879109e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">16 16 8 8 8 8 8 8 8 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">-0.008308021 -0.021227742 0.032576078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002690558 0.054081952 -0.047845389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014385174 0.051851717 -0.010930656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008761241 -0.030405463 -0.015646022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015175217 -0.000835346 -0.028984693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034802980 0.039406949 0.017478299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000266262 0.034158386 0.050706346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016250402 0.013757669 -0.013000888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020803674 0.032548013 0.016431959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026842311 -0.017450377 -0.023562994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003190371 0.001986605 0.016302941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027960341 -0.019112168 0.017065236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005784107 -0.008583256 0.011746219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027142416 0.004460955 -0.001364474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011073475 0.001633665 0.006529949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029623188 -0.007884235 -0.017325943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022055978 -0.012712610 0.026803365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023687210 0.000457293 -0.000446299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017073342 -0.021492072 0.007646345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009483466 0.006180107 -0.016330477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018686985 0.037445260 0.022856436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014747636 -0.023129916 0.000685720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003672491 -0.035314355 -0.044523557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005698859 0.009263615 -0.015883159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014458852 0.010699620 0.010038054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594645 -0.029338686 -0.021479630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033076283 -0.011836427 0.008890354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005165195 -0.001350608 -0.003280519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030698593 -0.020548661 0.020737726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899088 -0.025947291 -0.002456170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001493187 -0.005829985 -0.001605519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002711708 -0.000547990 0.002852773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753467 -0.000785438 0.002408317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002132232 -0.005591231 -0.003228372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000695815 -0.002004095 -0.002293075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001354241 0.008038664 0.000886475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005913458 0.001399241 0.005060556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277015 0.012491183 -0.004191002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003179277 0.001342135 -0.000067180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004406126 -0.007048360 -0.000000438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003863958 0.000764740 -0.000831876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006018011 -0.003897555 -0.004202334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005694905 0.003540602 -0.003813646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000711834 -0.005292555 0.005368397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006579579 -0.005195317 -0.001776820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000786868 0.001857863 -0.001230646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004892347 -0.004004492 0.003230236</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054081952</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017512513</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">-2214.39948334316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951443634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031093178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951406858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000367762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951456510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000496517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951459987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951461573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951461831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951461855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951461859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39951461866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-2214.39951462</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.206115053309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.142413830331e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.897137771645e+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=      390344 IEndB=      390344 NGot=   536870912 MDV=   536620059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   536620059 LenY=   536497118</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="350">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="350">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="350">-88.123669 -88.096422 -18.823978 -18.821932 -18.817312 -18.783062 -18.775007 -18.772173 -18.750985 -14.068354 -14.064664 -14.037292 -14.037161 -13.998754 -10.059087 -10.043923 -10.025553 -10.021028 -10.005708 -9.989180 -9.986603 -9.972324 -9.969378 -9.969082 -9.958646 -9.957216 -9.951021 -9.951021 -9.931338 -9.918983 -7.725080 -7.697196 -5.746776 -5.742766 -5.736434 -5.720112 -5.716896 -5.705510 -1.033547 -1.017482 -1.004740 -0.984085 -0.965001 -0.952482 -0.942062 -0.923282 -0.907476 -0.863928 -0.843077 -0.814086 -0.788791 -0.751487 -0.734742 -0.715742 -0.688248 -0.685653 -0.663781 -0.643501 -0.632028 -0.615902 -0.589718 -0.573340 -0.566269 -0.559578 -0.547403 -0.525423 -0.517939 -0.506015 -0.499855 -0.476950 -0.472705 -0.469263 -0.456873 -0.454875 -0.445780 -0.438188 -0.434899 -0.425620 -0.422066 -0.420680 -0.416383 -0.412439 -0.406560 -0.402735 -0.394597 -0.393266 -0.386124 -0.380796 -0.377122 -0.375204 -0.369717 -0.365713 -0.364664 -0.358912 -0.351783 -0.349127 -0.343940 -0.342292 -0.337408 -0.326770 -0.324563 -0.313677 -0.293750 -0.291093 -0.287199 -0.272803 -0.256981 -0.253071 -0.251350 -0.246919 -0.243807 -0.231095 -0.225981 -0.224808 -0.218990 -0.215611 -0.209282 -0.185647 -0.107736 -0.102139 -0.059057 -0.057557 -0.043863 -0.026339 -0.021479 -0.013322 -0.003605 0.017079 0.017904 0.027868 0.033515 0.046301 0.057221 0.067828 0.072131 0.073699 0.079636 0.085093 0.089774 0.100914 0.106054 0.108752 0.113086 0.114105 0.120560 0.123991 0.134391 0.138335 0.142908 0.143803 0.150151 0.159228 0.161605 0.167814 0.169811 0.170910 0.175048 0.181181 0.183990 0.193078 0.195896 0.201388 0.209241 0.222632 0.225341 0.230989 0.234605 0.236838 0.242792 0.247300 0.249276 0.252661 0.256136 0.260079 0.266075 0.268173 0.275564 0.282562 0.289879 0.292068 0.299025 0.301000 0.301824 0.311216 0.313164 0.322357 0.328861 0.335193 0.338010 0.344066 0.352207 0.355813 0.359422 0.362298 0.371951 0.375466 0.382679 0.385978 0.392304 0.393353 0.396716 0.407380 0.411727 0.419963 0.426710 0.429772 0.437749 0.441057 0.447128 0.460671 0.463838 0.471949 0.476567 0.488240 0.498983 0.500898 0.502763 0.515235 0.519880 0.525673 0.530343 0.534098 0.547264 0.549925 0.558071 0.561622 0.566539 0.584398 0.591513 0.601075 0.607890 0.616244 0.623801 0.625062 0.627223 0.636732 0.647282 0.660594 0.664860 0.680280 0.690338 0.699968 0.710264 0.717278 0.723841 0.737920 0.745098 0.747854 0.757992 0.768774 0.774492 0.779480 0.786462 0.801399 0.808512 0.816173 0.826260 0.834260 0.840453 0.849144 0.859171 0.863638 0.871315 0.885225 0.892035 0.898163 0.909181 0.923266 0.933151 0.938727 0.953301 0.962610 0.984911 0.990566 0.998244 1.005708 1.018774 1.034358 1.040454 1.043249 1.050157 1.065006 1.081299 1.086376 1.092688 1.105506 1.109988 1.133610 1.137861 1.161514 1.177596 1.184779 1.224375 1.239211 1.254564 1.263384 1.280080 1.294877 1.311767 1.321435 1.353097 1.446440 1.484349 1.501164 1.549824 1.572448 1.634022 1.641754 1.690956 1.697370 1.724570 1.730135 5.081092 5.106971 5.132563 5.143583 5.194625 5.242464 7.399374 7.411890 22.306915 22.319216 22.355968 22.438838 22.444371 22.497396 22.506813 22.513127 22.547080 22.572636 22.597143 22.602062 22.611926 22.627733 22.689423 22.715324 31.440716 31.471107 31.498641 31.524805 31.550181 41.439216 41.487442 41.489889 41.512351 41.516464 41.538385 41.550928 191.645447 191.661987</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="350">121.095959 121.096171 29.115810 29.117020 29.116108 29.116882 29.117039 29.116728 29.117347 22.043804 22.046326 22.044141 22.046712 22.045519 15.956412 15.958164 15.956281 15.956942 15.956724 15.957816 15.954935 15.956305 15.957167 15.953298 15.955789 15.955895 15.957789 15.956131 15.953447 15.954849 18.392190 18.393014 17.454772 17.459603 17.470654 17.454093 17.458992 17.474186 2.496466 2.484450 2.473050 2.466102 2.468427 2.845991 2.808646 2.060048 1.875621 2.130019 1.933634 2.055672 1.673025 1.773926 2.170619 1.650960 1.831291 1.751016 1.759800 1.679349 1.738042 1.814336 1.885840 1.812886 1.764711 1.707098 1.603728 1.773355 1.788954 1.644067 1.553388 1.636653 1.617560 1.442089 1.472530 1.471353 1.810180 1.493297 1.957305 1.634959 1.863571 1.461751 1.558212 1.480703 1.544983 1.666947 1.619995 1.318564 1.770901 1.498703 1.526451 1.702436 1.561349 1.711304 1.481824 1.906631 2.095235 1.987151 1.657177 1.637885 1.941085 1.722627 1.890955 2.093654 1.447724 2.182536 2.033859 2.352992 1.813140 2.132103 2.231245 2.368669 2.404645 2.104627 2.101371 2.076444 2.208959 2.100773 1.916532 1.780357 1.970722 2.006627 2.271600 2.262737 1.947958 2.067425 1.998216 2.236775 2.121349 2.675502 2.210446 2.017078 1.670586 2.145981 1.724472 2.052568 1.979827 2.115902 1.698810 1.836030 1.578346 1.540817 1.517321 1.674100 1.468652 1.444586 1.510186 1.512216 2.107380 1.518155 1.681729 1.601531 1.549095 1.654280 1.332033 1.295099 1.297611 1.121247 2.030333 1.970104 1.542166 2.058939 2.023209 1.653156 1.719692 1.522614 1.747006 1.323562 1.571274 1.595604 1.586879 1.464853 1.956464 1.608967 1.459457 1.561778 1.586593 1.644470 1.424310 1.967995 1.848575 1.927304 1.613241 1.979778 1.908137 1.971482 1.953964 2.204285 1.940380 1.842583 1.725362 1.801668 2.110115 2.003632 2.256726 1.963624 1.860530 1.629453 2.301394 1.971225 2.332413 2.083838 2.272164 1.952165 2.062205 2.437411 2.388480 1.933532 2.344339 1.858896 2.192189 2.331487 2.640923 2.580016 2.593422 2.286307 2.300188 2.226610 2.062069 2.328036 2.830194 3.076803 2.244232 3.052660 2.790846 2.472626 2.422483 2.394983 2.321693 2.198291 2.285948 2.477063 2.395779 2.204064 2.376579 2.475631 2.288075 2.430117 2.845143 2.385603 2.304947 2.658632 2.326298 2.455259 2.283412 2.496748 2.378485 2.389678 2.658565 2.652104 2.650137 2.666717 2.692604 2.707427 2.669029 2.686559 2.702445 2.749315 2.756568 2.690645 2.774639 2.873039 2.884307 2.882223 2.759965 2.885839 2.883604 2.921926 2.915933 3.043730 2.692454 2.918607 2.813804 2.970539 3.038164 2.941870 2.809189 2.926417 2.861052 2.700809 2.584092 2.551226 2.830120 2.793256 2.733719 2.717253 2.762054 2.761665 2.735866 2.848720 2.905470 2.929309 2.958219 2.874395 3.050060 3.113310 3.213452 2.901483 2.898595 2.919604 3.216939 2.907142 3.498759 3.991137 4.173134 4.158039 3.704616 4.811783 5.206731 5.078712 5.069294 5.084591 5.248548 5.201355 13.839669 13.892216 13.845753 13.888324 13.873579 13.862832 29.751746 29.748191 57.413485 57.414900 57.405053 57.408136 57.400876 57.400881 57.392566 57.398288 57.397887 57.388081 57.389061 57.395083 57.402777 57.386869 57.386149 57.399651 80.072574 80.069769 80.073043 80.069008 80.069834 105.854985 105.847277 105.844906 105.845710 105.845858 105.840480 105.844451 495.205002 495.240089</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.206115053309D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14988.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T03:27:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S O O O O O O O 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="47">0.311435 0.359463 -0.144917 -0.222717 -0.374216 -0.181915 -0.178394 -0.200153 -0.218252 -0.116724 -0.360982 0.035915 0.018468 -0.567203 -0.600279 -0.159696 0.123722 0.251076 0.248058 -0.816281 -0.434646 0.061949 0.179329 -0.176500 0.368184 0.278287 -0.758510 -0.759466 -0.292870 -0.509155 0.328501 0.325573 0.280162 0.296716 0.329913 0.267494 0.247388 0.393741 0.290828 0.245065 0.249813 0.247720 0.228054 0.231763 0.215835 0.321471 0.336953</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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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.10774 -0.10214 -0.05906 -0.05756 -0.04386 -0.02634 -0.02148 -0.01332 -0.00361 0.01708 0.01790 0.02787 0.03351 0.04630 0.05722 0.06783 0.07213 0.07370 0.07964 0.08509 0.08977 0.10091 0.10605 0.10875 0.11309 0.11410 0.12056 0.12399 0.13439 0.13833 0.14291 0.14380 0.15015 0.15923 0.16160 0.16781 0.16981 0.17091 0.17505 0.18118 0.18399 0.19308 0.19590 0.20139 0.20924 0.22263 0.22534 0.23099 0.23460 0.23684 0.24279 0.24730 0.24928 0.25266 0.25614 0.26008 0.26607 0.26817 0.27556 0.28256 0.28988 0.29207 0.29902 0.30100 0.30182 0.31122 0.31316 0.32236 0.32886 0.33519 0.33801 0.34407 0.35221 0.35581 0.35942 0.36230 0.37195 0.37547 0.38268 0.38598 0.39230 0.39335 0.39672 0.40738 0.41173 0.41996 0.42671 0.42977 0.43775 0.44106 0.44713 0.46067 0.46384 0.47195 0.47657 0.48824 0.49898 0.50090 0.50276 0.51524 0.51988 0.52567 0.53034 0.53410 0.54726 0.54993 0.55807 0.56162 0.56654 0.58440 0.59151 0.60107 0.60789 0.61624 0.62380 0.62506 0.62722 0.63673 0.64728 0.66059 0.66486 0.68028 0.69034 0.69997 0.71026 0.71728 0.72384 0.73792 0.74510 0.74785 0.75799 0.76877 0.77449 0.77948 0.78646 0.80140 0.80851 0.81617 0.82626 0.83426 0.84045 0.84914 0.85917 0.86364 0.87132 0.88523 0.89203 0.89816 0.90918 0.92327 0.93315 0.93873 0.95330 0.96261 0.98491 0.99057 0.99824 1.00571 1.01877 1.03436 1.04045 1.04325 1.05016 1.06501 1.08130 1.08638 1.09269 1.10551 1.10999 1.13361 1.13786 1.16151 1.17760 1.18478 1.22437 1.23921 1.25456 1.26338 1.28008 1.29488 1.31177 1.32143 1.35310 1.44644 1.48435 1.50116 1.54982 1.57245 1.63402 1.64175 1.69096 1.69737 1.72457 1.73014 5.08109 5.10697 5.13256 5.14358 5.19462 5.24246 7.39937 7.41189 22.30691 22.31922 22.35597 22.43884 22.44437 22.49740 22.50681 22.51313 22.54708 22.57264 22.59714 22.60206 22.61193 22.62773 22.68942 22.71532 31.44072 31.47111 31.49864 31.52480 31.55018 41.43922 41.48744 41.48989 41.51235 41.51646 41.53838 41.55093 191.64545 191.66199</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="350">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <matrix cols="1"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S O O O O O O O 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="47">0.240392 0.241555 -0.155171 -0.256574 -0.399837 -0.240626 -0.287420 -0.200765 -0.246121 -0.173392 -0.367944 -0.066281 -0.003340 -0.566091 -0.474174 -0.186797 0.127344 0.165580 0.396770 -0.831858 -0.488546 0.121476 0.223686 -0.049244 0.342196 0.303087 -0.667263 -0.749665 -0.209200 -0.495816 0.319297 0.310469 0.306247 0.286271 0.343846 0.290855 0.266567 0.391832 0.328513 0.248565 0.248465 0.254495 0.231911 0.227115 0.232294 0.330049 0.337249</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">-1.36704522e+00 -2.51303760e+00 -1.28585545e+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">-3.4747 -6.3875 -3.2683</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9722</scalar>
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                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.33049999999974</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14,19,25H,3-4,17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,30,21,20,27,26,19,25,24,16,18,23,17,15,22,29,14,13,11,12,10,9,7,3,5,6,8,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,22.1,23.1,24.1,26.1/rA:47SSO1OOO1O1OO1NNN2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;;s1s10;s11s15;s3s10s16;s10;s18;s1s19;s4s19;s5s6s18;s7s11;s12s23;s13s24;s4s9;s2s25;s26;s2s13s14;s8;s15;s16;s20;s20;s11;s21;s21;s5;s27;s28;s28;s28;s30;s30;s30;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2017</scalar>
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               <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>
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         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17N5O7S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.06616"
                        y3="-0.00599"
                        z3="1.93576"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.81806"
                        y3="0.42338"
                        z3="2.70979"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.58667"
                        y3="2.50212"
                        z3="-1.71758"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.06758"
                        y3="-1.41435"
                        z3="-0.33777"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.61382"
                        y3="1.01301"
                        z3="-3.31854"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.67662"
                        y3="1.79918"
                        z3="-2.59404"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.42375"
                        y3="0.99157"
                        z3="1.73992"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.71033"
                        y3="-1.23521"
                        z3="-1.84746"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.06168"
                        y3="-0.97952"
                        z3="1.73464"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.80637"
                        y3="0.59894"
                        z3="-0.76777"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.39412"
                        y3="0.27431"
                        z3="-0.21394"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.58405"
                        y3="-0.67159"
                        z3="-1.17934"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-6.23269"
                        y3="-0.67609"
                        z3="0.32472"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-8.52164"
                        y3="-0.97366"
                        z3="0.95259"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.11763"
                        y3="-0.15317"
                        z3="0.30626"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.11223"
                        y3="0.81507"
                        z3="0.14703"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.73091"
                        y3="1.52449"
                        z3="-0.97096"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.18881"
                        y3="0.6044"
                        z3="-1.0424"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.09423"
                        y3="0.0538"
                        z3="-0.15686"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.69134"
                        y3="-0.60122"
                        z3="1.15475"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.58087"
                        y3="0.0085"
                        z3="-0.42443"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.5954"
                        y3="1.21224"
                        z3="-2.34874"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.50235"
                        y3="0.42127"
                        z3="0.60873"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.79501"
                        y3="-0.15809"
                        z3="0.03246"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.03945"
                        y3="-0.08962"
                        z3="0.81268"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.84549"
                        y3="-1.75951"
                        z3="0.77974"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.15296"
                        y3="0.53572"
                        z3="2.05825"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.3685"
                        y3="-3.17053"
                        z3="0.63504"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.24144"
                        y3="-0.51533"
                        z3="1.15388"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.25784"
                        y3="-1.72235"
                        z3="-3.17013"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.94192"
                        y3="-1.21376"
                        z3="0.06916"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.24614"
                        y3="1.46298"
                        z3="1.03267"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.46575"
                        y3="-0.40872"
                        z3="1.91763"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6190"
                        y3="-1.69676"
                        z3="1.02802"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.56637"
                        y3="-0.17252"
                        z3="-1.12227"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.85177"
                        y3="0.35078"
                        z3="-1.43046"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.12908"
                        y3="0.59828"
                        z3="0.33492"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.86334"
                        y3="1.50605"
                        z3="-4.14592"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.36646"
                        y3="1.0390"
                        z3="2.61324"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.56466"
                        y3="-3.85116"
                        z3="0.30945"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.79448"
                        y3="-3.50943"
                        z3="1.59024"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.15457"
                        y3="-3.19559"
                        z3="-0.14079"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.1707"
                        y3="-2.12248"
                        z3="-3.63761"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.50212"
                        y3="-2.51867"
                        z3="-3.05251"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.84717"
                        y3="-0.89146"
                        z3="-3.7696"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-9.26062"
                        y3="-0.8202"
                        z3="1.63108"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.71981"
                        y3="-1.47702"
                        z3="0.09086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 5 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.33049999999974</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/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14,19,25H,3-4,17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,30,21,20,27,26,19,25,24,16,18,23,17,15,22,29,14,13,11,12,10,9,7,3,5,6,8,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,22.1,23.1,24.1,26.1/rA:47SSO1OOO1O1OO1NNN2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;;s1s10;s11s15;s3s10s16;s10;s18;s1s19;s4s19;s5s6s18;s7s11;s12s23;s13s24;s4s9;s2s25;s26;s2s13s14;s8;s15;s16;s20;s20;s11;s21;s21;s5;s27;s28;s28;s28;s30;s30;s30;s14;s14;/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-12541.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=000002632-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=4GB</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">000002632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 32 16 16 16 16 16 16 16 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="47">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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="47">0 0 0 0 0 0 0 0 0 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000201 0.000043 0.101071 0.025251</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">-1.610273e-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">3106.4859626778</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">812</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">118</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="2.066164"
                                 y3="-0.005987"
                                 z3="1.935763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.818063"
                                 y3="0.423382"
                                 z3="2.70979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.586666"
                                 y3="2.502116"
                                 z3="-1.717575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.067582"
                                 y3="-1.414347"
                                 z3="-0.337774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.613824"
                                 y3="1.013014"
                                 z3="-3.318535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.676621"
                                 y3="1.799181"
                                 z3="-2.594043">
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                           </atom>
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
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                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 5 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.33049999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14,19,25H,3-4,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,30,21,20,27,26,19,25,24,16,18,23,17,15,22,29,14,13,11,12,10,9,7,3,5,6,8,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,22.1,23.1,24.1,26.1/rA:47SSO1OOO1O1OO1NNN2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;;s1s10;s11s15;s3s10s16;s10;s18;s1s19;s4s19;s5s6s18;s7s11;s12s23;s13s24;s4s9;s2s25;s26;s2s13s14;s8;s15;s16;s20;s20;s11;s21;s21;s5;s27;s28;s28;s28;s30;s30;s30;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.233663 12.795666 5.729960 1.506283 4.264769 2.954898 8.350141 10.463296 2.798319 3.835799 6.983231 9.221075 11.857067 14.203578 4.525547 5.778282 5.110677 2.541439 1.511207 2.536907 0.000000 4.709523 11.603934 3.333865 4.129721 1.394161 1.254477 7.279839 8.673314 5.787307 2.464999 5.507490 7.514044 10.358788 12.747532 3.879781 4.487001 3.193912 1.497102 2.528864 3.946172 3.015632 0.000000 4.776494 4.799986 4.391309 8.815275 6.476786 7.980850 1.269263 3.694853 9.731424 4.526742 1.387997 2.358305 3.898754 6.188370 3.677733 2.465948 3.763839 5.928666 6.651017 6.301225 8.159427 6.823107 0.000000 6.164337 4.079837 5.416492 9.949169 7.326239 9.082837 2.473360 2.352039 11.019978 5.708671 2.451925 1.332906 2.509185 4.883935 4.920266 3.810907 4.931723 7.107074 7.894355 7.582965 9.388485 7.884547 1.529285 0.000000 7.194310 2.650599 6.691223 11.244760 8.766717 10.467826 2.978366 2.914965 12.168788 7.059549 3.804577 2.534759 1.416283 3.595375 6.178200 5.053617 6.251705 8.463293 9.186116 8.752457 10.692584 9.287092 2.596054 1.470396 0.000000 5.220453 13.970778 7.973130 1.404670 6.510734 5.361960 9.716436 11.862285 1.251785 5.774920 8.544879 10.667556 13.130856 15.388175 5.967648 7.445707 7.158041 4.720111 3.425591 3.380960 2.484977 5.402005 9.600367 10.786245 12.001722 0.000000 7.240450 1.791566 7.146106 11.638046 9.458355 10.948093 2.785264 4.311226 12.312515 7.511500 4.399998 3.794868 2.374747 3.853404 6.547081 5.398118 6.691315 8.899654 9.520998 8.962729 11.029810 9.819012 3.023232 2.535589 1.398350 12.282719 0.000000 6.310390 14.781050 9.149157 2.392271 7.465911 6.509324 10.697295 12.482242 2.470586 6.863971 9.453642 11.379592 13.831517 16.044428 6.948812 8.490261 8.287344 5.876539 4.663075 4.515861 3.797942 6.507528 10.504069 11.578511 12.785965 1.511781 13.135779 0.000000 9.354263 1.865820 8.867325 13.422492 10.929983 12.706063 5.081763 3.991592 14.322431 9.316503 6.056861 4.341061 1.315650 1.374590 8.409736 7.321837 8.499070 10.717631 11.425382 10.933118 12.929699 11.519112 4.861418 3.641852 2.268566 14.146709 2.506859 14.858320 0.000000 8.307170 6.762571 6.589784 10.711277 7.397567 9.620688 5.902361 1.480372 12.358810 6.923464 4.574561 2.349751 4.148330 5.978070 6.591151 5.884566 6.345545 8.086636 9.054920 9.118719 10.360258 8.423768 4.685788 3.594119 4.374866 11.785018 5.765070 12.318621 5.390345 0.000000 2.491352 8.358858 4.138402 5.145700 4.385234 5.488029 4.356912 5.968399 6.346666 2.175686 2.784171 4.726217 7.199263 9.507737 1.100882 2.287670 2.936730 3.096740 3.405120 3.018780 4.822595 4.332744 3.850643 4.853276 6.131339 5.971166 6.645648 6.741671 8.284431 6.147291 0.000000 2.884469 6.861757 3.055689 7.072493 5.226362 6.123695 2.337612 5.958555 7.737103 2.863733 2.069986 4.537738 6.396530 8.627141 2.235949 1.105477 2.230016 4.103896 4.715885 4.447419 6.180023 5.123890 2.520988 4.027753 5.043297 7.793553 5.097891 8.922458 7.270670 6.625982 3.082979 0.000000 2.433217 11.342151 6.060939 2.943468 5.733096 5.027373 7.032613 9.952859 2.664236 3.911402 6.272818 8.629001 10.819678 13.035444 3.724480 5.058714 5.101987 3.379161 2.157651 1.103971 2.627322 4.646173 7.138386 8.476843 9.574531 2.963539 9.665984 4.206973 11.732562 10.183909 4.059842 5.146677 0.000000 2.468606 10.782194 5.862071 2.817920 5.219747 5.143875 6.651978 8.823782 3.586890 3.432303 5.528020 7.603117 9.929359 12.162392 3.026627 4.583394 4.765857 3.125218 2.166612 1.105216 2.977655 4.457048 6.490979 7.637160 8.808979 3.236628 9.110026 4.047862 10.925238 8.925792 2.884348 4.992319 1.779730 0.000000 4.751276 6.528400 3.484774 7.773986 4.868586 6.710344 3.206610 3.397005 9.124503 3.477963 1.026838 2.079267 4.911398 7.302230 3.040550 2.168176 2.860114 4.818901 5.746798 5.745623 7.183514 5.483221 2.055475 2.510063 3.976575 8.769009 4.845705 9.586879 6.124111 3.720174 2.965676 3.010259 6.758944 5.816801 0.000000 5.078344 13.329352 5.694908 2.087159 3.806266 2.198351 8.885167 10.688644 3.640261 4.106821 7.347703 9.494369 12.254355 14.629695 5.067766 6.186547 5.273698 2.703007 2.190710 3.501013 1.096651 2.583898 8.599684 9.770334 11.128537 3.213375 11.545964 4.355052 13.373896 10.465588 5.366870 6.669968 3.702380 3.901511 7.442963 0.000000 4.408531 13.164316 6.209329 2.122959 5.086927 3.482911 8.676388 11.207912 2.306165 4.461142 7.550156 9.912142 12.427289 14.747752 5.067561 6.247906 5.630583 3.246881 2.163086 2.837867 1.106795 3.741464 8.637589 9.957470 11.199896 2.504041 11.413071 3.978713 13.441790 11.205307 5.500979 6.471322 2.507124 3.471031 7.870046 1.804092 0.000000 6.317324 11.912283 3.474513 5.770427 0.994940 2.404624 7.928502 8.376028 7.641016 3.654024 5.924833 7.423718 10.367548 12.718550 5.061856 5.268863 3.824647 3.248192 4.420035 5.763961 4.845315 1.962672 7.250793 8.035037 9.465091 7.126247 10.183037 8.063777 11.587942 7.879464 5.371789 6.040572 6.557490 6.131769 5.619825 4.199885 5.618458 0.000000 6.552068 2.529562 6.740181 11.117399 9.160290 10.462833 2.130501 5.018776 11.638244 7.051858 4.172821 4.233430 3.414920 4.906537 6.067836 4.922473 6.250228 8.404443 8.956970 8.351385 10.451733 9.383092 2.806164 2.901724 2.229067 11.700471 1.086228 12.623103 3.579273 6.409695 6.302868 4.433393 8.977064 8.588649 4.823096 11.010782 10.749016 9.908293 0.000000 6.137318 14.252386 8.955966 2.569833 7.240963 6.627316 10.309693 11.773728 3.244151 6.603412 8.979734 10.738827 13.185342 15.371725 6.583710 8.147445 8.035521 5.751157 4.644258 4.419570 4.050109 6.443635 10.027653 11.001734 12.208920 2.162186 12.633502 1.102466 14.228461 11.565714 6.215204 8.668910 4.340743 3.719497 9.038577 4.603460 4.470778 7.889851 12.194686 0.000000 6.723622 15.173886 9.951527 3.329983 8.449129 7.443830 11.166633 13.166627 2.637852 7.635204 10.099614 12.049684 14.366307 16.524301 7.582442 9.126894 9.044006 6.713159 5.425935 5.048078 4.618958 7.445935 11.065193 12.164475 13.304493 2.149356 13.572705 1.099414 15.337338 13.081027 7.385212 9.470333 4.560923 4.586555 10.301373 5.272571 4.606797 9.076049 13.023946 1.808226 0.000000 7.180139 15.665333 9.603300 2.750850 7.649206 6.562193 11.531280 13.124842 3.102037 7.422347 10.159883 12.051743 14.613619 16.859080 7.679504 9.192840 8.836237 6.317563 5.200497 5.322562 4.119539 6.714912 11.278896 12.330815 13.588175 2.150216 13.994598 1.104742 15.681111 12.861392 7.482922 9.677357 5.060749 4.917725 10.227371 4.420741 4.326933 8.132874 13.501582 1.777731 1.795725 0.000000 9.376254 7.034533 7.630244 11.734107 8.398327 10.650734 6.794177 2.050319 13.408898 8.020071 5.632817 3.265822 4.349698 5.798144 7.679538 6.967119 7.432385 9.168011 10.133641 10.189047 11.421988 9.467101 5.623351 4.384143 4.894357 12.807549 6.285624 13.288548 5.461614 1.100885 7.206248 7.675827 11.254279 9.960328 4.808369 11.510139 12.282858 8.830085 7.050873 12.501446 14.048129 13.818184 0.000000 7.886840 7.270161 6.611243 10.008424 7.067415 9.259906 6.037558 2.135221 11.699563 6.566552 4.505764 2.631953 4.717706 6.604803 6.182154 5.730814 6.212772 7.652631 8.526837 8.551234 9.787449 8.049211 4.800776 3.895529 4.816982 11.060534 6.178541 11.497541 5.974076 1.104116 5.585440 6.568386 9.625031 8.248435 3.602412 9.917666 10.674746 7.610062 6.745725 10.696651 12.253571 12.033907 1.812030 0.000000 8.264541 7.248274 5.948613 10.504905 6.750915 9.015342 5.993889 2.134904 12.219139 6.572267 4.474275 2.612853 4.743470 6.645035 6.465821 5.674675 5.884551 7.692868 8.775599 9.009025 10.044298 7.863597 4.764608 3.872488 4.802260 11.652583 6.140496 12.263206 5.991926 1.103809 6.146160 6.447680 10.083758 8.911188 3.567523 10.054056 10.889993 7.135865 6.688565 11.567389 13.080886 12.748295 1.812339 1.811377 0.000000 11.360094 2.945534 10.918802 15.465545 12.994680 14.797277 7.073690 5.742617 16.323405 11.412567 8.153758 6.335925 3.300866 1.014885 10.483706 9.411134 10.587674 12.812701 13.502317 12.962565 15.006054 13.610547 6.946988 5.732962 4.361395 16.155916 4.346706 16.823905 2.097080 6.992373 10.328904 9.318360 13.735524 12.923493 8.197670 15.463780 15.509191 13.629949 5.326731 16.167025 17.265863 17.665530 6.795766 7.614532 7.647081 0.000000 11.041049 3.753262 10.281751 14.793732 12.094438 14.050141 6.960869 4.459988 15.874662 10.763238 7.538283 5.351458 2.623347 1.017461 9.928451 8.907703 9.972594 12.142151 12.907530 12.487414 14.386858 12.839319 6.521387 5.098688 3.998864 15.583088 4.543586 16.186345 2.059233 5.532031 9.665337 9.018521 13.354300 12.376299 7.371906 14.764353 14.995199 12.689299 5.625339 15.469295 16.706302 16.963251 5.187892 6.179807 6.244087 1.759598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17N5O7S2</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="-2.040452"
                                 y3="-1.983508"
                                 z3="-0.609388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.883977"
                                 y3="-1.975666"
                                 z3="-0.869123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.810897"
                                 y3="2.270419"
                                 z3="-2.09891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.23891"
                                 y3="-0.42286"
                                 z3="1.151614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.989315"
                                 y3="3.305751"
                                 z3="-0.34607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.971193"
                                 y3="2.646209"
                                 z3="-1.36354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.437869"
                                 y3="-1.221155"
                                 z3="-1.355227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.383842"
                                 y3="1.870728"
                                 z3="1.76082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-7.054132"
                                 y3="-2.393236"
                                 z3="0.189713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.987372"
                                 y3="0.797425"
                                 z3="-0.53108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.240318"
                                 y3="0.417194"
                                 z3="-0.226578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.326344"
                                 y3="1.279941"
                                 z3="1.009013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.086899"
                                 y3="0.018751"
                                 z3="0.751692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="8.41268"
                                 y3="-0.49327"
                                 z3="0.976743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.229309"
                                 y3="-0.374404"
                                 z3="-0.035369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.002552"
                                 y3="0.10639"
                                 z3="-0.887862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.913762"
                                 y3="1.298974"
                                 z3="-1.337523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.387065"
                                 y3="0.962945"
                                 z3="-0.523395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.228886"
                                 y3="-0.094236"
                                 z3="-0.239106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.734648"
                                 y3="-1.492999"
                                 z3="0.093876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.73285"
                                 y3="0.044421"
                                 z3="-0.187953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.885493"
                                 y3="2.344812"
                                 z3="-0.81206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.413873"
                                 y3="-0.261063"
                                 z3="-0.525362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.644272"
                                 y3="0.249259"
                                 z3="0.225906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.948612"
                                 y3="-0.397158"
                                 z3="0.018767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.930932"
                                 y3="-1.644766"
                                 z3="1.185494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.174341"
                                 y3="-1.440305"
                                 z3="-0.884712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.491572"
                                 y3="-1.88813"
                                 z3="2.568223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.162118"
                                 y3="-0.669706"
                                 z3="0.434099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.816808"
                                 y3="2.997348"
                                 z3="2.535868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.094173"
                                 y3="-0.391539"
                                 z3="1.057054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.220071"
                                 y3="-0.581727"
                                 z3="-1.725275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.441167"
                                 y3="-2.240331"
                                 z3="-0.307469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.694328"
                                 y3="-1.632961"
                                 z3="1.189453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.330031"
                                 y3="1.198847"
                                 z3="0.433245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.077097"
                                 y3="1.080952"
                                 z3="-0.286648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.206414"
                                 y3="-0.585808"
                                 z3="-0.964833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.294902"
                                 y3="4.207967"
                                 z3="-0.633349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.445151"
                                 y3="-1.911542"
                                 z3="-1.537481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.73011"
                                 y3="-1.680769"
                                 z3="3.338033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.845831"
                                 y3="-2.925768"
                                 z3="2.648957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.337913"
                                 y3="-1.201737"
                                 z3="2.749961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.681001"
                                 y3="3.418453"
                                 z3="3.072327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.057491"
                                 y3="2.633564"
                                 z3="3.25013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.375624"
                                 y3="3.749969"
                                 z3="1.85962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.206775"
                                 y3="-1.05761"
                                 z3="0.692271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.53086"
                                 y3="0.231405"
                                 z3="1.68109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 5 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.33049999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14,19,25H,3-4,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,30,21,20,27,26,19,25,24,16,18,23,17,15,22,29,14,13,11,12,10,9,7,3,5,6,8,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.2,20.2,22.1,23.1,24.1,26.1/rA:47SSO1OOO1O1OO1NNN2N2NCCC3C3C3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;;s1s10;s11s15;s3s10s16;s10;s18;s1s19;s4s19;s5s6s18;s7s11;s12s23;s13s24;s4s9;s2s25;s26;s2s13s14;s8;s15;s16;s20;s20;s11;s21;s21;s5;s27;s28;s28;s28;s30;s30;s30;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2765988 0.0465191 0.0437748</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= 24753 NPrTT= 125929 LenC2= 17248 LenP2D= 51043.</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= 350 RedAO= T EigKep= 1.25D-03 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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= 307 307 307 307 307 MxSgAt= 47 MxSgA2= 47.</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">-2213.76294457748</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.96104162988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.801902947602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.87064884462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.909607214738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.33814965043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.467500805815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.35959966560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021450015168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39182983379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032230168194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39789007606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006060242264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39902605524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001135979181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39932336542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000297310178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39934809793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024732513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39935368420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005586268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39955780145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204117249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39956063590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002834449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39955787593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002759965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39956182765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003951720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39956211645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39956214273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39956214391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39956214392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.39956214405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</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">-2214.39956214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.206114777937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.142413761888e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.897137316123e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      390916 IEndB=      390916 NGot=   536870912 MDV=   536619487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   536619487 LenY=   536496546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 536870088 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 570000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 8.37D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 5.41D+02 3.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 2.22D+00 1.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 1.63D-03 3.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 3.88D-07 6.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 5.45D-11 5.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 8.26D-15 7.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 723 with 144 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 296.68 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">408.392 0.629 277.127 -11.996 31.077 204.532</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">628.811 3.091 636.926 -30.301 150.671 445.870</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">PT4353.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T03:48:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-88.12366 -88.09646 -18.82398 -18.82193 -18.81731 -18.78307 -18.77500 -18.77217 -18.75098 -14.06835 -14.06467 -14.03730 -14.03716 -13.99875 -10.05910 -10.04392 -10.02555 -10.02102 -10.00570 -9.98919 -9.98662 -9.97232 -9.96938 -9.96908 -9.95866 -9.95721 -9.95103 -9.95102 -9.93133 -9.91898 -7.72507 -7.69722 -5.74677 -5.74276 -5.73643 -5.72014 -5.71692 -5.70554 -1.03355 -1.01748 -1.00474 -0.98409 -0.96500 -0.95249 -0.94206 -0.92328 -0.90747 -0.86393 -0.84308 -0.81409 -0.78880 -0.75149 -0.73474 -0.71574 -0.68825 -0.68565 -0.66378 -0.64350 -0.63203 -0.61591 -0.58972 -0.57334 -0.56627 -0.55958 -0.54740 -0.52542 -0.51794 -0.50602 -0.49985 -0.47695 -0.47271 -0.46926 -0.45687 -0.45487 -0.44578 -0.43819 -0.43490 -0.42562 -0.42207 -0.42068 -0.41638 -0.41244 -0.40657 -0.40274 -0.39460 -0.39326 -0.38612 -0.38079 -0.37712 -0.37520 -0.36972 -0.36571 -0.36466 -0.35891 -0.35179 -0.34913 -0.34394 -0.34229 -0.33741 -0.32677 -0.32457 -0.31368 -0.29375 -0.29110 -0.28720 -0.27280 -0.25697 -0.25307 -0.25135 -0.24692 -0.24380 -0.23110 -0.22598 -0.22481 -0.21899 -0.21562 -0.20931 -0.18564</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.10775 -0.10214 -0.05906 -0.05756 -0.04386 -0.02634 -0.02149 -0.01333 -0.00360 0.01707 0.01790 0.02787 0.03351 0.04628 0.05722 0.06782 0.07213 0.07370 0.07964 0.08509 0.08977 0.10091 0.10606 0.10875 0.11309 0.11411 0.12056 0.12399 0.13438 0.13834 0.14291 0.14380 0.15015 0.15922 0.16160 0.16783 0.16981 0.17091 0.17504 0.18119 0.18399 0.19309 0.19588 0.20138 0.20922 0.22261 0.22535 0.23099 0.23460 0.23684 0.24278 0.24728 0.24927 0.25266 0.25613 0.26007 0.26607 0.26817 0.27556 0.28257 0.28988 0.29206 0.29900 0.30100 0.30182 0.31121 0.31317 0.32235 0.32887 0.33519 0.33800 0.34405 0.35221 0.35580 0.35944 0.36227 0.37192 0.37549 0.38265 0.38595 0.39232 0.39334 0.39672 0.40738 0.41175 0.41995 0.42671 0.42976 0.43773 0.44103 0.44712 0.46068 0.46385 0.47195 0.47657 0.48825 0.49897 0.50089 0.50275 0.51525 0.51988 0.52567 0.53034 0.53410 0.54727 0.54991 0.55807 0.56163 0.56654 0.58438 0.59151 0.60106 0.60784 0.61625 0.62381 0.62505 0.62722 0.63672 0.64729 0.66056 0.66486 0.68027 0.69032 0.69998 0.71028 0.71726 0.72382 0.73791 0.74510 0.74783 0.75798 0.76877 0.77449 0.77945 0.78646 0.80140 0.80852 0.81617 0.82626 0.83427 0.84045 0.84915 0.85918 0.86362 0.87129 0.88523 0.89202 0.89816 0.90918 0.92327 0.93316 0.93872 0.95330 0.96261 0.98493 0.99056 0.99823 1.00571 1.01878 1.03436 1.04047 1.04324 1.05014 1.06500 1.08129 1.08636 1.09269 1.10550 1.11000 1.13360 1.13784 1.16149 1.17758 1.18476 1.22438 1.23921 1.25458 1.26335 1.28009 1.29490 1.31178 1.32144 1.35310 1.44643 1.48436 1.50117 1.54982 1.57243 1.63402 1.64175 1.69093 1.69735 1.72457 1.73014 5.08110 5.10696 5.13253 5.14356 5.19461 5.24245 7.39937 7.41188 22.30691 22.31921 22.35597 22.43884 22.44438 22.49739 22.50681 22.51312 22.54709 22.57263 22.59714 22.60206 22.61193 22.62773 22.68943 22.71530 31.44072 31.47111 31.49864 31.52480 31.55019 41.43921 41.48744 41.48989 41.51235 41.51647 41.53838 41.55093 191.64542 191.66198</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S O O O O O O O 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="47">0.240438 0.241490 -0.155157 -0.256543 -0.399809 -0.240549 -0.287494 -0.200762 -0.246114 -0.173443 -0.368001 -0.066216 -0.003287 -0.566093 -0.474281 -0.186761 0.127403 0.165562 0.396544 -0.831704 -0.488506 0.121396 0.223976 -0.049450 0.342180 0.303040 -0.667305 -0.749620 -0.209122 -0.495811 0.319306 0.310436 0.306225 0.286271 0.343854 0.290843 0.266589 0.391845 0.328507 0.248558 0.248461 0.254485 0.231912 0.227115 0.232295 0.330047 0.337250</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S S O O O O O O O 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="30">0.240438 0.241490 -0.155157 -0.256543 -0.007965 -0.240549 -0.287494 -0.200762 -0.246114 -0.173443 -0.024146 -0.066216 -0.003287 0.101203 -0.154975 0.123676 0.127403 0.165562 0.396544 -0.239208 0.068926 0.121396 0.223976 -0.049450 0.342180 0.303040 -0.338798 0.001884 -0.209122 0.195510</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">1.20949600e+00 7.29354661e-01 2.80070582e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.08392191e+02 6.28914877e-01 2.77126757e+02 -1.19961553e+01 3.10771292e+01 2.04532474e+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">-0.0017 -0.0012 0.0008 1.4378 2.9132 5.7004 7.7951 10.8417 16.3853</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">7.7756 10.5778 16.3718 21.2446 29.5156 40.8376 42.6272 53.3019 62.4376 68.4678 79.8723 84.8513 91.3161 105.3179 117.6564 126.4589 133.0087 144.5661 160.6086 167.7214 170.3867 200.1094 218.5025 227.8142 243.8603 246.1254 272.6695 283.3996 284.8432 290.7952 318.2766 328.6005 340.7509 362.6203 392.7875 403.8642 410.5982 414.4064 422.9121 450.7649 473.9412 488.6750 493.7869 528.2084 541.1224 555.2995 558.7751 574.5975 574.9874 610.1806 612.9702 626.0741 652.8744 661.3038 683.0037 723.5613 727.4251 729.4731 738.6129 750.3472 767.0470 791.0369 795.3250 804.9041 810.8797 856.4734 884.2715 890.3373 907.3943 918.7818 948.3139 967.8182 991.5111 993.1409 1005.1248 1008.7502 1025.4122 1042.0927 1059.6522 1089.3621 1100.8599 1104.4522 1111.3664 1139.2410 1149.1403 1171.4129 1182.9600 1191.1818 1201.6230 1211.1682 1223.3967 1239.0202 1249.5367 1259.7651 1283.2767 1294.2455 1318.7652 1334.1068 1350.4701 1384.0326 1385.8202 1413.6272 1426.8604 1431.9064 1450.1371 1452.1393 1454.1363 1465.8414 1466.9275 1470.8850 1532.8179 1587.3146 1601.0110 1614.5572 1631.4896 1637.7879 1649.9944 1731.9153 2987.8394 3007.8834 3008.5853 3011.5997 3035.4311 3069.2787 3075.9367 3092.9779 3098.3377 3131.8727 3142.7356 3144.1583 3255.8589 3468.8411 3529.8598 3560.7299 3712.0369</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">5.2932 7.6738 7.0838 8.0051 5.3955 9.8336 3.7182 1.7686 2.8608 6.7270 4.2914 2.2691 7.3631 5.3610 3.4706 2.1775 5.9872 5.5444 7.0752 9.5221 3.4107 5.7357 8.0349 5.8875 5.9078 5.9046 8.6403 6.4074 1.1594 5.0144 4.8685 3.7005 4.9900 5.1297 7.4407 6.8166 4.8981 1.2729 4.9996 3.8493 4.2709 4.1439 5.9659 3.5666 5.1894 3.3371 5.6255 5.5957 2.7888 3.7539 3.4534 6.4023 4.3080 7.7542 6.2732 6.0864 4.3982 1.3688 6.7005 3.2437 5.4838 4.6710 6.4657 1.7315 4.9630 1.8867 6.8672 6.0283 6.6387 4.6929 5.4640 4.1372 1.9542 5.7722 6.1238 3.4345 3.2308 1.6841 3.5531 2.1704 1.4357 1.2508 2.2060 1.7133 1.4826 1.2608 1.5485 2.4310 1.8258 2.4837 1.6737 1.2608 1.5007 3.5992 1.8847 2.2251 1.8385 4.3132 1.3771 1.2457 5.7318 1.2582 1.0952 5.2966 1.0531 1.0615 1.0495 1.1348 1.0963 1.9354 9.7875 1.5156 8.5989 7.9597 9.0590 3.1320 8.8541 12.8350 1.0291 1.0599 1.0374 1.0660 1.0835 1.0891 1.1014 1.1056 1.0962 1.1029 1.0975 1.1015 1.0958 1.0775 1.0644 1.0451 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0002 0.0005 0.0011 0.0021 0.0028 0.0097 0.0040 0.0030 0.0066 0.0186 0.0161 0.0096 0.0362 0.0350 0.0283 0.0205 0.0624 0.0683 0.1075 0.1578 0.0583 0.1353 0.2260 0.1800 0.2070 0.2107 0.3785 0.3032 0.0554 0.2498 0.2906 0.2354 0.3414 0.3974 0.6764 0.6551 0.4865 0.1288 0.5269 0.4608 0.5652 0.5830 0.8571 0.5863 0.8953 0.6063 1.0349 1.0885 0.5432 0.8235 0.7645 1.4785 1.0819 1.9980 1.7242 1.8774 1.3712 0.4292 2.1537 1.0760 1.9010 1.7221 2.4097 0.6609 1.9227 0.8154 3.1638 2.8155 3.2205 2.3341 2.8951 2.2832 1.1319 3.3544 3.6451 2.0591 2.0015 1.0775 2.3506 1.5175 1.0251 0.8990 1.6054 1.3101 1.1535 1.0194 1.2768 2.0324 1.5532 2.1467 1.4759 1.1404 1.3805 3.3654 1.8287 2.1960 1.8839 4.5231 1.4797 1.4059 6.4857 1.4814 1.3137 6.3985 1.3048 1.3188 1.3075 1.4366 1.3899 2.4670 13.5489 2.2499 12.9862 12.2251 14.2068 4.9497 14.2024 22.6829 5.4127 5.6500 5.5325 5.6964 5.8819 6.0447 6.1400 6.2315 6.2002 6.3739 6.3864 6.4159 6.8442 7.6391 7.8140 7.8067 8.9685</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.2132 0.1745 0.1260 0.0776 1.3863 3.0560 3.4730 0.9358 0.9256 0.4352 2.6643 2.0297 0.6288 1.5688 6.7288 0.2413 0.1756 3.8251 3.4410 0.7872 0.4017 6.5797 2.5097 5.4209 5.4303 0.6870 0.9630 13.2257 82.4311 12.3339 3.0962 4.1411 26.1002 5.1461 20.5965 6.2923 14.9283 247.1973 6.3731 8.4683 10.4175 27.1208 4.1178 34.4035 18.7992 18.4779 4.8841 22.8358 29.4016 12.6984 40.7576 20.4479 41.2195 0.2895 3.7097 9.4460 11.0087 47.7832 31.5018 2.2567 12.6495 12.9653 3.2136 65.9829 109.5914 2.1311 43.4789 40.1615 69.4174 64.6767 37.4732 66.8469 162.7530 19.1152 187.9663 12.5997 136.9874 31.5372 259.6744 45.5759 54.9638 0.2711 29.0191 21.1411 10.6859 20.8496 91.0424 264.9148 91.5490 4.6990 51.7386 3.6600 4.7091 85.3127 5.2247 99.4435 32.4271 157.2431 7.3676 52.1600 175.2241 9.4358 19.1500 10.7665 14.1217 28.0233 15.4532 185.5279 22.0373 666.8894 5.8886 12.7501 137.1042 102.6898 201.7086 497.6265 164.9174 497.5254 81.7000 12.2137 2.4698 12.0222 40.1426 17.9154 2.2026 36.9123 6.3745 16.3928 8.8281 9.8868 44.6106 69.7353 60.6660 119.6845 49.3696</array>
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</module>
