<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146750</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.6553"
                        y3="0.6007"
                        z3="0.7798"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.4675"
                        y3="0.7005"
                        z3="-0.0526"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.7618"
                        y3="2.0927"
                        z3="-0.1797"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.3179"
                        y3="3.3963"
                        z3="0.8375"/>
                  <atom elementType="O"
                        id="a5"
                        x3="8.6257"
                        y3="2.3404"
                        z3="-0.2530"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.9353"
                        y3="3.7405"
                        z3="-0.2870"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.5425"
                        y3="-1.4128"
                        z3="-0.4239"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.7152"
                        y3="-1.6669"
                        z3="0.0362"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-7.6064"
                        y3="2.3274"
                        z3="0.2482"/>
                  <atom elementType="N"
                        id="a10"
                        x3="7.3929"
                        y3="2.5732"
                        z3="-0.2396"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6268"
                        y3="-0.5712"
                        z3="-0.3191"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.7356"
                        y3="-0.6987"
                        z3="-0.0299"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4526"
                        y3="-0.9389"
                        z3="0.1006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4461"
                        y3="-1.0852"
                        z3="0.0322"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.3231"
                        y3="0.6183"
                        z3="0.3314"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6203"
                        y3="-2.7095"
                        z3="-1.0637"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2575"
                        y3="0.6300"
                        z3="-0.0842"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0535"
                        y3="-3.0758"
                        z3="0.0959"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.9220"
                        y3="-0.8226"
                        z3="-0.7937"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.1095"
                        y3="-0.9203"
                        z3="-0.0463"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.1888"
                        y3="-1.6144"
                        z3="0.1246"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.2529"
                        y3="-1.6976"
                        z3="0.0833"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.2996"
                        y3="1.6035"
                        z3="0.5341"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.1143"
                        y3="1.7197"
                        z3="-0.1534"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.0035"
                        y3="-0.9851"
                        z3="0.0728"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.9888"
                        y3="-3.7946"
                        z3="-0.0699"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.2257"
                        y3="-3.5110"
                        z3="1.5386"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.5916"
                        y3="1.3505"
                        z3="0.0595"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.4873"
                        y3="1.4814"
                        z3="-0.1691"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.8991"
                        y3="0.1574"
                        z3="-0.5938"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.9812"
                        y3="0.1717"
                        z3="-0.1160"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.3447"
                        y3="-2.6881"
                        z3="-1.8846"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.6696"
                        y3="-2.9545"
                        z3="-1.5514"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.9465"
                        y3="-3.3167"
                        z3="-0.4915"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.2548"
                        y3="-3.6744"
                        z3="-0.3586"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.1979"
                        y3="-1.7429"
                        z3="-1.2974"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.5345"
                        y3="-1.9173"
                        z3="0.0015"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2004"
                        y3="-2.7002"
                        z3="0.1715"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.2033"
                        y3="-2.7815"
                        z3="0.1412"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.0353"
                        y3="2.5241"
                        z3="1.0457"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.7002"
                        y3="2.7230"
                        z3="-0.1934"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.0104"
                        y3="0.0945"
                        z3="-0.0044"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.2583"
                        y3="-3.8613"
                        z3="0.7419"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.0339"
                        y3="-4.7674"
                        z3="-0.5687"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.9664"
                        y3="-3.5984"
                        z3="0.3816"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.0410"
                        y3="-2.9684"
                        z3="2.0279"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.3132"
                        y3="-3.3350"
                        z3="2.1182"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.4552"
                        y3="-4.5801"
                        z3="1.5867"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.9002"
                        y3="-0.0513"
                        z3="-0.9649"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.0488"
                        y3="-0.0366"
                        z3="-0.1253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 19 N 4 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.37909999999965</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19N4O4S2/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21/h5-13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,16,18,25,21,22,30,31,19,20,23,24,28,29,11,12,15,17,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:50SSO1O1O1O1NNNNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7;s2s8;s1s11;s7;s2s12;s8;s11;s12;s13;s14;s15;s17;s21s22;s16;s18;s9s23;s10s24;s19s28;s20s29;s16;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14137.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=000146750.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146750</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">13 15 14 17 9 9 10 10 11 13 16 12 14 18 28 29 15 19 17 20 21 22 23 26 32 33 24 27 34 35 30 36 31 37 25 38 25 39 28 40 29 41 42 43 44 45 46 47 48 30 31 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.6949 1.7271 1.7878 1.7917 1.2542 1.2542 1.2547 1.2547 1.3766 1.2991 1.448 1.4082 1.3961 1.4502 1.4212 1.4202 1.3894 1.4021 1.4131 1.3918 1.4332 1.3422 1.4019 1.5169 1.095 1.0962 1.3879 1.5167 1.0957 1.0967 1.3982 1.0848 1.399 1.0849 1.343 1.0869 1.4444 1.0866 1.3995 1.0859 1.3936 1.0861 1.0824 1.0941 1.0942 1.0946 1.0948 1.0952 1.0945 1.3946 1.4007 1.0879 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">13 14 11 11 13 12 12 14 3 3 4 5 5 6 7 7 15 8 8 17 1 1 7 2 2 8 1 1 11 7 7 7 26 26 32 2 2 12 8 8 8 27 27 34 11 11 30 12 12 31 13 13 25 14 14 25 15 15 28 17 17 29 21 21 22 16 16 16 43 43 44 18 18 18 46 46 47 9 9 23 10 10 24 19 19 28 20 20 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">15 17 13 16 16 14 18 18 4 28 28 6 29 29 15 19 19 17 20 20 7 21 21 8 22 22 11 23 23 26 32 33 32 33 33 12 24 24 27 34 35 34 35 35 30 36 36 31 37 37 25 38 38 25 39 39 28 40 40 29 41 41 22 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 30 30 24 31 31 28 49 49 29 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">91.1863 88.4811 114.0219 122.6012 123.3769 111.8452 120.0577 128.097 122.1183 118.9375 118.9442 122.0447 118.9743 118.981 112.7613 126.3144 120.9244 113.7729 127.3298 118.8973 113.1306 121.7946 125.0748 113.9178 117.9164 128.1657 108.8999 129.961 121.1391 111.3563 110.4427 110.4941 110.1466 110.0162 104.1562 111.9829 125.9256 122.0915 110.1459 112.4368 110.0793 110.7519 108.6788 104.5586 118.1286 122.9708 118.898 119.4327 122.1772 118.3881 123.8322 117.5271 118.6332 123.2266 119.8525 116.9201 117.8391 119.6298 122.5311 118.3269 119.454 122.2191 122.4307 117.6779 119.873 111.563 110.3255 111.039 108.1536 107.529 108.0956 111.5595 111.2643 110.2356 107.7157 107.9581 107.963 119.3355 119.5268 121.1377 119.8223 119.7243 120.4534 120.8312 117.3766 121.792 120.7983 117.548 121.6537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">15 15 13 13 17 17 14 14 13 13 16 16 11 11 16 16 11 11 11 13 13 13 14 14 18 18 12 12 18 18 12 12 12 14 14 14 3 3 4 4 5 5 6 6 7 7 19 19 7 7 15 15 8 8 20 20 8 8 17 17 1 1 7 7 2 2 8 8 1 1 11 11 7 7 7 32 32 32 33 33 33 2 2 12 12 8 8 8 34 34 34 35 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 17 17 41 41 9 9 23 23 10 10 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">13 13 15 15 14 14 17 17 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 18 18 28 28 28 28 29 29 29 29 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 31 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">7 21 11 23 8 22 12 24 15 19 15 19 1 21 1 21 26 32 33 26 32 33 17 20 17 20 2 22 2 22 27 34 35 27 34 35 23 30 23 30 24 31 24 31 1 23 1 23 30 36 30 36 2 24 2 24 31 37 31 37 25 38 25 38 25 39 25 39 28 40 28 40 43 44 45 43 44 45 43 44 45 29 41 29 41 46 47 48 46 47 48 46 47 48 28 49 28 49 29 50 29 50 22 42 22 42 21 42 21 42 9 30 9 30 10 31 10 31 19 49 19 49 20 50 20 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-0.007 -179.9913 0.0125 179.9997 0.0573 -179.9458 -0.0368 179.9498 0.0107 179.9965 179.9987 -0.0156 -0.0007 179.9829 -179.9886 -0.0049 -89.9932 32.7192 147.425 89.9937 -147.2939 -32.5881 0.034 -179.9468 179.9477 -0.0331 -0.0633 179.9402 -179.9684 0.0351 89.0943 -34.9481 -151.0836 -91.0075 144.9501 28.8146 -179.9745 -0.0044 0.0092 179.9794 -179.989 0.0019 -0.0128 179.9781 -0.0153 179.9961 179.9981 0.0095 -179.9876 0.6107 -0.0029 -179.4046 0.0095 -179.9777 179.9921 0.0049 179.9707 -0.5409 -0.0093 179.4791 -32.1168 148.9001 147.9009 -31.0822 0.0071 -179.651 -179.9965 0.3454 -179.9997 0.0063 -0.0138 179.9922 -59.243 -179.4839 60.6902 177.8747 57.6337 -62.1921 63.6133 -56.6277 -176.4535 -179.9847 0.0119 0.0006 179.9972 -61.5504 58.7711 178.5175 63.4614 -176.2172 -56.4708 177.7825 -61.896 57.8504 0.0012 -179.8652 179.4278 -0.4385 0.0084 179.8987 -179.4994 0.3909 -179.2602 -0.821 -0.2876 178.1516 -179.9977 1.5963 -0.3302 -178.7362 179.9817 0.012 -0.0245 -179.9942 179.9891 -0.0018 -0.0073 -179.9982 -179.9756 -0.1152 -0.0059 179.8544 -179.9936 0.1206 -0.0027 -179.8885</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">278</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137209 LenC2= 18475 LenP2D= 54950.</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= 364 RedAO= T EigKep= 3.59D-04 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 13 out of a maximum of 278</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="144">0.00447 0.00543 0.00569 0.00867 0.01027 0.01347 0.01409 0.01423 0.01499 0.01585 0.01718 0.01747 0.01872 0.01915 0.01920 0.01938 0.01953 0.01981 0.02012 0.02053 0.02084 0.02088 0.02092 0.02094 0.02103 0.02125 0.02129 0.02141 0.02158 0.02177 0.02200 0.02225 0.02251 0.02290 0.02347 0.02671 0.02693 0.04295 0.04364 0.05394 0.05424 0.05552 0.05556 0.05782 0.05791 0.09375 0.09677 0.09753 0.09795 0.12821 0.12944 0.15317 0.15886 0.15952 0.15976 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16020 0.16043 0.16167 0.16210 0.21425 0.21901 0.22042 0.22076 0.22294 0.22449 0.22480 0.22947 0.23533 0.24517 0.24645 0.24723 0.24933 0.24967 0.24992 0.24998 0.24999 0.25000 0.25002 0.25015 0.25015 0.25182 0.25663 0.26535 0.26699 0.26709 0.27434 0.29705 0.30720 0.31102 0.32400 0.34108 0.34142 0.34189 0.34227 0.34277 0.34293 0.34296 0.34332 0.34354 0.34434 0.35058 0.35070 0.35206 0.35260 0.35288 0.35294 0.35417 0.35456 0.35728 0.37772 0.38458 0.38987 0.39952 0.40540 0.41125 0.41716 0.41881 0.42228 0.42641 0.43196 0.44301 0.45168 0.45551 0.45661 0.45950 0.45985 0.46397 0.46937 0.47568 0.48411 0.56301 0.57901 0.63767 0.80623 0.81540 0.81582 0.81698</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.12591731D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080950 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="268">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</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">0.000039 0.000007 0.004230 0.000810</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">-7.690592e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">13 15 14 17 9 9 10 10 11 13 16 12 14 18 28 29 15 19 17 20 21 22 23 26 32 33 24 27 34 35 30 36 31 37 25 38 25 39 28 40 29 41 42 43 44 45 46 47 48 30 31 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.8178 1.8161 1.8179 1.8161 1.2876 1.2888 1.2876 1.2888 1.4147 1.3856 1.4917 1.4145 1.3855 1.4917 1.4898 1.4899 1.4225 1.4146 1.4224 1.4146 1.4095 1.4095 1.3987 1.5412 1.1024 1.1024 1.3987 1.5412 1.1026 1.1024 1.4061 1.0927 1.406 1.0927 1.4088 1.0955 1.4088 1.0955 1.4114 1.093 1.4114 1.093 1.1014 1.1036 1.1038 1.1034 1.1034 1.1036 1.1038 1.4141 1.4141 1.093 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">13 14 11 11 13 12 12 14 3 3 4 5 5 6 7 7 15 8 8 17 1 1 7 2 2 8 1 1 11 7 7 7 26 26 32 2 2 12 8 8 8 27 27 34 11 11 30 12 12 31 13 13 25 14 14 25 15 15 28 17 17 29 21 21 22 16 16 16 43 43 44 18 18 18 46 46 47 9 9 23 10 10 24 19 19 28 20 20 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">15 17 13 16 16 14 18 18 4 28 28 6 29 29 15 19 19 17 20 20 7 21 21 8 22 22 11 23 23 26 32 33 32 33 33 12 24 24 27 34 35 34 35 35 30 36 36 31 37 37 25 38 38 25 39 39 28 40 40 29 41 41 22 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 30 30 24 31 31 28 49 49 29 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">89.638 89.6418 115.4178 121.7972 122.754 115.4206 121.7491 122.8037 125.0635 117.4915 117.445 125.0653 117.4895 117.4452 112.7867 127.138 120.075 112.8011 127.1177 120.0808 111.0601 123.1514 125.7875 111.0499 123.1584 125.7905 111.0668 126.7426 122.1903 112.5378 107.2525 108.0217 111.0585 111.4366 106.2294 111.0561 126.7567 122.1868 112.5587 107.2333 108.0323 111.0666 111.4236 106.2201 118.6969 121.6162 119.686 118.6968 121.6113 119.6909 124.1403 117.8322 118.0251 124.1518 117.825 118.0209 116.4756 123.7672 119.7572 116.473 123.7604 119.7666 124.2965 117.845 117.8584 111.5729 109.5078 111.4584 108.1564 108.0869 107.9314 111.4789 111.5828 109.4958 108.0799 107.9275 108.1478 118.2119 118.9445 122.8434 118.2193 118.9328 122.8477 119.7162 121.3343 118.9494 119.7125 121.3486 118.9387</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">15 15 13 13 17 17 14 14 13 13 16 16 11 11 16 16 11 11 11 13 13 13 14 14 18 18 12 12 18 18 12 12 12 14 14 14 3 3 4 4 5 5 6 6 7 7 19 19 7 7 15 15 8 8 20 20 8 8 17 17 1 1 7 7 2 2 8 8 1 1 11 11 7 7 7 32 32 32 33 33 33 2 2 12 12 8 8 8 34 34 34 35 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 17 17 41 41 9 9 23 23 10 10 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">13 13 15 15 14 14 17 17 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 18 18 28 28 28 28 29 29 29 29 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 31 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">7 21 11 23 8 22 12 24 15 19 15 19 1 21 1 21 26 32 33 26 32 33 17 20 17 20 2 22 2 22 27 34 35 27 34 35 23 30 23 30 24 31 24 31 1 23 1 23 30 36 30 36 2 24 2 24 31 37 31 37 25 38 25 38 25 39 25 39 28 40 28 40 43 44 45 43 44 45 43 44 45 29 41 29 41 46 47 48 46 47 48 46 47 48 28 49 28 49 29 50 29 50 22 42 22 42 21 42 21 42 9 30 9 30 10 31 10 31 19 49 19 49 20 50 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">1.0186 -178.6421 0.0015 179.7821 -1.0196 178.5895 0.0069 -179.776 1.8892 -178.3192 179.9165 -0.292 -1.8506 177.7993 -179.8568 -0.207 -89.6624 32.7654 146.8939 88.2188 -149.3533 -35.2248 -1.8758 178.3579 179.95 0.1838 1.8435 -177.753 -180.0037 0.3998 89.2649 -33.1731 -147.2866 -88.7731 148.7889 34.6755 -179.8119 0.0134 0.2132 -179.9615 179.863 0.0345 -0.1384 -179.9669 -1.0126 179.1952 179.1794 -0.6128 -179.2687 1.0834 0.5092 -179.1386 0.9988 -179.2067 -179.2166 0.5779 179.2638 -1.0946 -0.4872 179.1544 -1.8696 177.5569 178.5207 -2.0528 2.2681 -177.1756 -178.1817 2.3747 -179.4838 0.4719 0.2742 -179.77 -60.9211 179.372 60.0177 178.8225 59.1155 -60.2388 60.5984 -59.1085 -178.4628 179.5009 -0.4599 -0.2598 179.7795 -59.877 61.0739 -179.2316 60.3749 -178.6742 -58.9796 178.5842 -60.4649 59.2297 -0.1008 -179.98 179.554 -0.3252 0.1102 179.9854 -179.5385 0.3368 179.6335 -0.285 0.208 -179.7106 -179.4246 0.4939 0.018 179.9365 179.9686 0.1506 0.011 -179.807 -179.9536 -0.1323 0.0088 179.8301 179.9456 -0.1723 -0.2377 179.6445 -179.9728 0.1489 0.2071</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.6553"
                                 y3="0.6007"
                                 z3="0.7798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.4675"
                                 y3="0.7005"
                                 z3="-0.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.7618"
                                 y3="2.0927"
                                 z3="-0.1797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.3179"
                                 y3="3.3963"
                                 z3="0.8375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.6257"
                                 y3="2.3404"
                                 z3="-0.2530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.9353"
                                 y3="3.7405"
                                 z3="-0.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.5425"
                                 y3="-1.4128"
                                 z3="-0.4239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.7152"
                                 y3="-1.6669"
                                 z3="0.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-7.6064"
                                 y3="2.3274"
                                 z3="0.2482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="7.3929"
                                 y3="2.5732"
                                 z3="-0.2396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.6268"
                                 y3="-0.5712"
                                 z3="-0.3191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.7356"
                                 y3="-0.6987"
                                 z3="-0.0299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4526"
                                 y3="-0.9389"
                                 z3="0.1006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.4461"
                                 y3="-1.0852"
                                 z3="0.0322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.3231"
                                 y3="0.6183"
                                 z3="0.3314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6203"
                                 y3="-2.7095"
                                 z3="-1.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.2575"
                                 y3="0.6300"
                                 z3="-0.0842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.0535"
                                 y3="-3.0758"
                                 z3="0.0959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.9220"
                                 y3="-0.8226"
                                 z3="-0.7937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.1095"
                                 y3="-0.9203"
                                 z3="-0.0463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.1888"
                                 y3="-1.6144"
                                 z3="0.1246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.2529"
                                 y3="-1.6976"
                                 z3="0.0833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.2996"
                                 y3="1.6035"
                                 z3="0.5341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.1143"
                                 y3="1.7197"
                                 z3="-0.1534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.0035"
                                 y3="-0.9851"
                                 z3="0.0728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.9888"
                                 y3="-3.7946"
                                 z3="-0.0699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.2257"
                                 y3="-3.5110"
                                 z3="1.5386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.5916"
                                 y3="1.3505"
                                 z3="0.0595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.4873"
                                 y3="1.4814"
                                 z3="-0.1691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.8991"
                                 y3="0.1574"
                                 z3="-0.5938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.9812"
                                 y3="0.1717"
                                 z3="-0.1160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.3447"
                                 y3="-2.6881"
                                 z3="-1.8846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.6696"
                                 y3="-2.9545"
                                 z3="-1.5514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.9465"
                                 y3="-3.3167"
                                 z3="-0.4915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.2548"
                                 y3="-3.6744"
                                 z3="-0.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.1979"
                                 y3="-1.7429"
                                 z3="-1.2974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.5345"
                                 y3="-1.9173"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2004"
                                 y3="-2.7002"
                                 z3="0.1715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.2033"
                                 y3="-2.7815"
                                 z3="0.1412">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.0353"
                                 y3="2.5241"
                                 z3="1.0457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.7002"
                                 y3="2.7230"
                                 z3="-0.1934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.0104"
                                 y3="0.0945"
                                 z3="-0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.2583"
                                 y3="-3.8613"
                                 z3="0.7419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.0339"
                                 y3="-4.7674"
                                 z3="-0.5687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.9664"
                                 y3="-3.5984"
                                 z3="0.3816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.0410"
                                 y3="-2.9684"
                                 z3="2.0279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.3132"
                                 y3="-3.3350"
                                 z3="2.1182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.4552"
                                 y3="-4.5801"
                                 z3="1.5867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.9002"
                                 y3="-0.0513"
                                 z3="-0.9649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.0488"
                                 y3="-0.0366"
                                 z3="-0.1253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 4 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.37909999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19N4O4S2/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21/h5-13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,16,18,25,21,22,30,31,19,20,23,24,28,29,11,12,15,17,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:50SSO1O1O1O1NNNNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7;s2s8;s1s11;s7;s2s12;s8;s11;s12;s13;s14;s15;s17;s21s22;s16;s18;s9s23;s10s24;s19s28;s20s29;s16;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.415527 2.982203 12.055088 0.000000 2.736161 4.331131 8.437151 7.948661 10.588080 9.738859 2.425159 4.905078 7.532506 9.555847 3.620080 5.996740 1.433202 3.674383 3.853771 2.919502 5.894329 5.442263 4.886042 7.333223 0.000000 4.587082 2.691580 10.711198 9.998762 8.412890 7.873990 4.830551 2.462942 9.732164 7.486227 6.000131 3.624888 3.782414 1.342152 6.042907 5.107605 3.804392 3.121371 7.281068 4.920117 2.443466 0.000000 2.838714 7.841395 3.568705 2.716564 13.966980 12.447239 3.619838 9.602606 2.434563 12.752979 2.431035 10.311327 3.841501 8.214431 1.401877 4.896425 9.626430 10.467490 2.834854 11.699316 5.236530 7.350900 0.000000 7.905043 2.838041 13.881137 12.583818 3.567228 2.723513 9.210098 3.669126 12.741538 2.434730 10.008232 2.450984 8.024378 3.875720 9.513813 9.835634 1.387927 4.917750 11.343421 2.823383 7.136006 5.161819 10.437216 0.000000 3.169646 2.993796 9.286788 8.560484 9.253550 8.402839 3.599189 3.780862 8.295029 8.213758 4.658305 4.748857 2.449693 2.451981 4.614836 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-7.403258"
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                                 y3="-3.679996"
                                 z3="0.942571">
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                                 x3="-6.745584"
                                 y3="1.303134"
                                 z3="-0.134558">
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                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 4 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.37909999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19N4O4S2/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21/h5-13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,16,18,25,21,22,30,31,19,20,23,24,28,29,11,12,15,17,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:50SSO1O1O1O1NNNNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7;s2s8;s1s11;s7;s2s12;s8;s11;s12;s13;s14;s15;s17;s21s22;s16;s18;s9s23;s10s24;s19s28;s20s29;s16;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 5.307087 0.000000 6.484537 11.741945 0.000000 5.482443 10.412973 2.285942 0.000000 11.742817 6.484731 18.057614 16.490383 0.000000 10.414483 5.483009 16.490545 14.769960 2.285944 0.000000 2.652226 6.830939 6.406943 6.348092 13.261765 12.271509 0.000000 6.830233 2.652139 13.261133 12.270025 6.406561 6.348130 7.466090 0.000000 5.369381 10.561961 1.287578 1.288808 16.827491 15.228871 5.680391 12.192023 0.000000 10.562971 5.369702 16.827445 15.228602 1.287595 1.288773 12.192961 5.680232 15.589316 0.000000 2.679336 7.653539 4.996945 5.008304 14.136996 12.966805 1.414684 8.620033 4.276126 13.010343 0.000000 7.653102 2.679074 14.136235 12.965373 4.996741 5.008299 8.620042 1.414550 13.009379 4.276041 9.684310 0.000000 1.817764 5.453173 7.191528 6.703513 11.901835 10.886259 1.385595 6.253034 6.278559 10.819755 2.367252 7.336995 0.000000 5.452624 1.817921 11.901198 10.884863 7.191504 6.703973 6.253187 1.385509 10.818858 6.278756 7.337076 2.367102 4.980072 0.000000 1.816081 7.116749 4.765503 4.149473 13.558487 12.207154 2.362965 8.496607 3.752569 12.376703 1.422492 9.403414 2.561386 7.140794 0.000000 4.099533 7.631363 7.222177 7.528160 13.896480 13.114041 1.491655 7.778533 6.699347 12.906339 2.539720 9.057829 2.526135 6.727312 3.771447 0.000000 7.116814 1.816054 13.557760 12.205843 4.765548 4.149703 8.497148 2.362975 12.375855 3.752698 9.403819 1.422400 7.141224 2.561565 8.922137 9.158224 0.000000 7.631593 4.099750 13.897376 13.113858 7.220415 7.527218 7.779593 1.491661 12.906796 6.698045 9.059009 2.539015 6.728195 2.526662 9.158792 7.807155 3.771092 0.000000 4.033722 9.066306 4.176084 4.815022 15.548683 14.376163 2.533532 9.958139 3.794216 14.424241 1.414588 11.059003 3.722699 8.701856 2.457914 3.057915 10.810948 10.312297 0.000000 9.065983 4.033531 15.548091 14.375012 4.175805 4.814932 9.957949 2.533177 14.423477 3.794081 11.058937 1.414577 8.701657 3.722428 10.810619 10.310720 2.457896 3.056326 12.422133 0.000000 2.844814 4.617052 8.598543 8.072401 10.905196 10.098197 2.488075 4.978929 7.684411 9.894141 3.714176 6.157898 1.409455 3.793846 3.951772 3.018904 6.151950 5.345248 4.998640 7.478555 0.000000 4.616487 2.845060 10.904854 10.097113 8.598496 8.072930 4.978970 2.488043 9.893507 7.684621 6.157961 3.714034 3.793754 1.409469 6.151545 5.344199 3.951959 3.019958 7.478814 4.998309 2.491197 0.000000 2.879830 8.100891 3.641838 2.752880 14.434552 12.928982 3.682863 9.706428 2.489938 13.214639 2.469724 10.522165 3.951112 8.331153 1.398653 4.995217 9.916775 10.454467 2.876811 11.936140 5.327023 7.435561 0.000000 8.101452 2.880004 14.434027 12.928020 3.641955 2.753090 9.707271 3.682829 13.214081 2.490093 10.522884 2.469627 8.331903 3.951352 9.917192 10.454135 1.398682 4.994554 11.936691 2.876775 7.436182 5.327296 10.803499 0.000000 3.214213 3.214876 9.513264 8.691616 9.513782 8.692810 3.782275 3.782235 8.488835 8.489615 4.849751 4.849772 2.489994 2.490120 4.752698 4.427424 4.753209 4.428301 6.212079 6.211968 1.408804 1.408784 6.027452 6.028189 0.000000 4.883629 8.098364 7.737398 8.153907 14.211624 13.515320 2.522416 8.072079 7.292631 13.260562 3.383523 9.364160 3.361766 7.106629 4.569465 1.541181 9.543851 7.994618 3.707080 10.561603 3.646490 5.737026 5.720629 10.849874 4.970740 0.000000 8.117208 4.887788 14.231249 13.536949 7.728137 8.148196 8.084962 2.522722 13.280792 7.285393 9.379722 3.379631 7.121177 3.367448 9.562133 8.001040 4.568289 1.541174 10.576580 3.698038 5.749248 3.655803 10.869656 5.717552 4.983084 7.888941 0.000000 4.134000 9.425156 2.376648 2.377089 15.804457 14.329713 4.191418 10.885628 1.489828 14.593914 2.786338 11.776309 4.843689 9.528040 2.389245 5.230428 11.239455 11.528487 2.438860 13.186361 6.252853 8.530802 1.411419 12.167459 7.137247 5.874628 11.889102 0.000000 9.425624 4.134071 15.804036 14.328925 2.376692 2.377116 10.886175 4.191183 14.593463 1.489890 11.776859 2.786191 9.528543 4.843716 11.239798 11.527699 2.389241 5.229177 13.186780 2.438752 8.531135 6.252877 12.167488 1.411424 7.137725 11.870003 5.868052 13.519264 0.000000 4.605201 9.866757 2.770216 3.651479 16.333192 15.008871 3.773719 11.016477 2.501705 15.163881 2.426572 12.034825 4.777007 9.709410 2.802630 4.458992 11.656334 11.485125 1.406073 13.424178 6.139978 8.569847 2.481285 12.695232 7.235597 5.036971 11.777705 1.414117 13.999204 0.000000 9.866884 4.605175 16.332782 15.008034 2.769983 3.651371 11.016609 3.773411 15.163377 2.501588 12.035067 2.426520 9.709545 4.776883 11.656389 11.483818 2.802671 4.457397 13.424391 1.406024 8.569846 6.139800 12.695054 2.481319 7.235767 11.760826 5.027836 13.999070 1.414093 14.348137 0.000000 4.700992 8.570724 6.796788 7.378228 14.861821 14.048297 2.101390 8.753668 6.430695 13.862598 2.645650 10.033493 3.342661 7.703692 4.011045 1.102439 10.119641 8.758737 2.687707 11.285592 3.993669 6.328114 5.053477 11.404573 5.388048 2.193541 9.007768 5.026551 12.491955 4.053683 12.458407 0.000000 4.405098 7.224632 8.144197 8.336297 13.334965 12.678048 2.111371 7.109426 7.571055 12.393245 3.362028 8.431412 2.670151 6.154503 4.432395 1.102429 8.645645 7.028196 4.021061 9.635498 2.696048 4.758927 5.729951 9.977931 4.033887 2.198292 7.317616 6.095119 10.983151 5.402630 10.851840 1.763538 0.000000 8.564153 4.699151 14.856032 14.040044 6.797235 7.378199 8.750755 2.101241 13.855896 6.430927 10.029727 2.646224 7.699857 3.341003 10.113865 8.756862 4.010446 1.102570 11.282672 2.689547 6.325447 3.991843 11.397834 5.053036 5.384843 9.001798 2.193737 12.486200 5.026793 12.454344 4.054871 9.668513 7.922058 0.000000 7.217217 4.404434 13.328795 12.669465 8.145538 8.337842 7.105755 2.111487 12.386126 7.572485 8.426902 3.362998 6.149746 2.668666 8.639123 7.025877 4.433025 1.102394 9.631951 4.022380 4.755259 2.693307 9.970595 5.730910 4.029818 7.311172 2.198097 10.976850 6.096367 10.847204 5.404038 7.921813 6.169207 1.763509 0.000000 4.870121 9.646230 4.823205 5.777592 16.098546 15.044623 2.848419 10.278628 4.666538 15.014506 2.194477 11.459888 4.198673 9.093300 3.458813 2.800185 11.336753 10.480674 1.092717 12.785585 5.307785 7.792146 3.969434 12.525731 6.629501 3.305284 10.680746 3.428453 13.724698 2.166311 13.861168 2.161297 3.780505 11.444033 9.740056 0.000000 9.645548 4.869758 16.097845 15.043360 4.822921 5.777481 10.277930 2.847846 15.013599 4.666404 11.459423 2.194389 9.092650 4.198115 11.336086 10.478483 3.458711 2.798078 12.785257 1.092685 7.791434 5.307101 12.524925 3.969368 6.628971 10.667717 3.293119 13.724059 3.428363 13.860704 2.166293 11.445282 9.741875 2.164752 3.781736 13.063220 0.000000 3.833779 5.287286 9.114815 8.820349 11.321501 10.709644 2.735864 5.112096 8.306991 10.389600 4.123212 6.417752 2.151400 4.131303 4.671810 2.676232 6.641679 5.164641 5.234866 7.643597 1.095514 2.724475 6.070076 7.989489 2.152953 3.152815 5.451459 6.834864 8.971077 6.507890 8.842192 3.680757 2.100618 6.139314 4.450904 5.319740 7.804888 0.000000 5.286975 3.833856 11.321691 10.709116 9.114315 8.820457 5.112060 2.735850 10.389470 8.306791 6.417937 4.122943 4.131232 2.151352 6.641525 5.163260 4.671793 2.677665 7.644071 5.234293 2.724401 1.095537 7.989244 6.070061 2.152907 5.442269 3.160274 8.971146 6.834552 8.842533 6.507387 6.140194 4.452671 3.680511 2.099038 7.805790 5.318801 2.497752 0.000000 3.140533 8.024539 3.960957 2.401821 14.186634 12.552278 4.565231 9.876843 2.682990 12.938471 3.478767 10.564483 4.575477 8.491376 2.202317 5.955108 9.824908 10.755731 3.969106 11.974817 5.869237 7.748766 1.092980 10.592972 6.351991 6.672853 11.216886 2.172103 11.985117 3.459684 12.625736 6.083171 6.620521 11.673038 10.351020 5.061538 12.643009 6.726159 8.420526 0.000000 8.025351 3.140734 14.186031 12.551306 3.961323 2.402305 9.877948 4.565213 12.937897 2.683359 10.565387 3.478646 8.492358 4.575762 9.825516 10.755743 2.202287 5.954598 11.975461 3.969088 7.749578 5.869595 10.593098 1.092994 6.352894 11.195620 6.671023 11.985141 2.172219 12.625953 3.459779 11.680949 10.359427 6.082340 6.621317 12.643870 5.061491 8.420908 6.726225 10.276100 0.000000 2.747644 2.748976 9.226127 8.164928 9.227532 8.167020 4.105635 4.105858 8.116212 8.117850 4.913334 4.913829 2.721086 2.721541 4.493503 5.041367 4.494623 5.042195 6.324047 6.324513 2.155732 2.155862 5.626294 5.627772 1.101362 5.649789 5.663620 6.863801 6.865044 7.176525 7.177395 5.941007 4.796515 5.936880 4.791890 6.903222 6.903247 3.116205 3.116285 5.773846 5.775535 0.000000 4.733160 7.358611 8.354833 8.529161 13.340688 12.694223 2.814387 7.259532 7.790041 12.411306 3.834088 8.529425 3.204972 6.333986 4.782702 2.200865 8.735424 7.193376 4.435130 9.703211 3.190528 5.011842 6.004714 10.036781 4.360390 1.103565 6.976776 6.365296 11.022497 5.716600 10.893892 3.116548 2.567883 8.234705 6.606582 4.225163 9.808764 2.687587 4.713342 6.851767 10.412823 5.081684 0.000000 5.923691 8.848385 8.481982 9.082108 14.799840 14.238914 3.464835 8.536128 8.148445 13.905606 4.325190 9.880487 4.315928 7.694652 5.589378 2.174774 10.193848 8.271981 4.455433 11.003992 4.418283 6.310855 6.715086 11.535810 5.719557 1.103763 8.099359 6.757661 12.481529 5.784129 12.262387 2.521740 2.527377 9.233932 7.531589 3.829177 11.006602 3.711307 5.843114 7.699714 11.955940 6.506052 1.787536 0.000000 5.012726 8.699793 7.028763 7.582181 14.885942 14.079960 2.805682 8.894990 6.671136 13.896951 3.214720 10.134983 3.789836 7.865452 4.389162 2.199323 10.214078 8.911641 3.256156 11.363278 4.355304 6.537547 5.353637 11.473458 5.651002 1.103427 8.755092 5.335934 12.545034 4.444237 12.514623 2.558187 3.118720 9.945760 8.285490 2.845950 11.522705 4.058741 6.349902 6.326635 11.744534 6.186116 1.786477 1.784877 0.000000 8.722008 5.016278 14.909306 14.106452 7.015407 7.573015 8.909109 2.805302 13.921261 6.660170 10.152620 3.208703 7.881575 3.795153 10.235517 8.918010 4.386212 2.199567 11.380123 3.243136 6.550424 4.364322 11.497104 5.348070 5.664037 8.753323 1.103417 12.567635 5.325865 12.534096 4.430881 9.951856 8.292105 2.559524 3.118760 11.536892 2.829188 6.358955 4.065353 11.770409 6.322579 6.201479 7.789933 9.010434 9.560042 0.000000 7.387718 4.741238 13.369045 12.726660 8.346380 8.525126 7.278100 2.816096 12.441103 7.784079 8.551974 3.831555 6.355838 3.214334 8.762867 7.201896 4.783808 2.200995 9.724192 4.426976 5.030150 3.204890 10.066483 6.003742 4.379711 6.976288 1.103581 11.050515 6.360075 10.917931 5.708282 8.242177 6.614735 3.116814 2.566987 9.826075 4.213672 4.725914 2.697703 10.445106 6.852477 5.103536 6.015286 7.228768 7.791805 1.786403 0.000000 8.867187 5.927384 14.821090 14.261263 8.471131 9.075289 8.550751 3.464938 13.927043 8.139986 9.897630 4.321168 7.710219 4.321032 10.212936 8.281040 5.587724 2.174617 11.021068 4.445972 6.324185 4.427589 11.556306 6.711338 5.731957 8.106552 1.103766 12.501911 6.750179 12.281160 5.774010 9.241186 7.538983 2.520879 2.527743 11.022231 3.816307 5.854439 3.719926 11.977443 7.697179 6.519278 7.239109 8.168356 9.020136 1.784828 1.787454 0.000000 5.698024 10.952635 2.414252 3.964964 17.422387 16.100769 4.701197 12.049438 2.686721 16.255367 3.430757 13.093037 5.797709 10.757120 3.894786 5.168389 12.738248 12.467313 2.184026 14.476351 7.131295 9.587784 3.453358 13.785442 8.274709 5.638106 12.727765 2.165764 15.085639 1.092965 15.418973 4.603783 6.131743 13.437011 11.801164 2.515667 14.889237 7.416650 9.807440 4.333647 13.718529 8.253273 6.416063 6.252063 4.954046 13.503008 11.854987 13.187954 0.000000 10.952814 5.697988 17.422091 16.100079 2.413652 3.964519 12.049524 4.700947 16.254983 2.686293 13.093287 3.430785 10.757239 5.797599 12.738356 12.465884 3.894805 5.166727 14.476582 2.184119 9.587755 7.131121 13.785357 3.453286 8.274863 12.711408 5.627355 15.085593 2.165614 15.419029 1.092950 13.440663 11.805350 4.605580 6.133417 14.889700 2.515910 9.807062 7.416147 13.718434 4.333623 8.254125 11.832070 13.169429 13.484189 4.938651 6.405673 6.239855 16.486534 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2709859 0.0379600 0.0335253</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= 319 319 319 319 319 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137209 LenC2= 18184 LenP2D= 53967.</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= 364 RedAO= T EigKep= 4.09D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 318 318 318 318 318 MxSgAt= 50 MxSgA2= 50.</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">-2124.56271930353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2124.60634422138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043624917842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.23102372677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.375320494604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2124.95793623840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.726912511634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.14663419021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188697951804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2124.66892135518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.477712835030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.32898574054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.660064385358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.37086219246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041876451918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38100902491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010146832450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38374616673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002737141824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38399292556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246758834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38405052761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057602046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38409416054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043632928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38413399280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039832259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38412834634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005646459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38413929402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010947688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38413992658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000632554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38414820394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008277362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38415054418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002340234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38415059804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38415059802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38415059934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38415059945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.38415059937</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">-2125.38415060</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.119703795633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.113531819858e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.804473117168e+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=      420506 IEndB=      420506 NGot=   939524096 MDV=   939253091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939253091 LenY=   939120154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.30594532e+00 -5.61179553e+00 -4.37955826e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034965828 0.057523135 0.037781070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005991684 0.012551621 -0.000241190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041630907 -0.018160188 -0.020172134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021159509 0.039107460 0.024407442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046712949 -0.018371806 -0.000028787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027662861 0.043388618 -0.001539800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040704563 -0.026200777 -0.026419518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000617788 0.032402564 -0.012486980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009206660 0.008987763 0.002175595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006122118 0.006532230 -0.000412571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035038476 -0.012057033 -0.012308754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006054470 0.001380268 0.000871181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081332627 -0.020579245 0.010125099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031996902 0.003863631 -0.001410690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032067252 0.017580595 -0.003325069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000865178 -0.019502351 -0.014890643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005640185 0.003115689 -0.000241555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013410535 -0.019102940 0.001598528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005749575 0.003132651 0.000793883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011099620 -0.003719771 0.000540850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045633257 -0.019352126 -0.000655102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056278911 -0.016474496 0.002999496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015531040 0.002497416 0.004728203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017246825 0.008030894 -0.000069654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052643955 -0.002869809 0.002959508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003841700 -0.005597995 0.005303142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003354775 -0.005286945 0.009755620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025884243 -0.014819128 0.000264574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012197349 -0.024594128 0.001353865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006608017 -0.019726148 -0.011656056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008397011 -0.011894537 0.000219985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005073608 0.004691466 -0.002200987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006448759 0.003658828 0.000383975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004387125 0.006947280 -0.003967487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005749023 0.000212078 -0.003990803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000345625 -0.004698602 -0.002077719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923833 -0.005354009 0.000307173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002075518 -0.006192442 -0.002772827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000507237 -0.006349723 0.000743861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004600422 0.006392462 0.001572300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003788772 0.006793096 -0.000452462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003967473 0.011798352 -0.000777239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004336258 -0.001610334 0.004873561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425887 -0.004995683 -0.002307133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005704485 -0.000482060 0.002854275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004579394 0.002353185 0.003036784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004601874 0.000535432 0.003097780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001635520 -0.005889453 0.000980153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004985185 0.005156137 0.001030509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004326427 0.005248879 -0.000353252</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081332627</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017564776</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">-2125.44149652364</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152562928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029105640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152546266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152567150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152580076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152583253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152584312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152584349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152584348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152584349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-2125.44152584</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">2.117232068394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.100330642783e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.740405114707e+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=      420506 IEndB=      420506 NGot=   939524096 MDV=   939253091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939253091 LenY=   939120154</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="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="364">-88.264866 -88.264847 -18.888524 -18.888513 -18.888172 -18.888150 -14.299978 -14.299964 -14.216130 -14.216114 -10.133543 -10.133496 -10.104241 -10.104208 -10.087738 -10.087725 -10.082254 -10.082242 -10.081337 -10.081324 -10.068753 -10.054775 -10.054750 -10.053914 -10.053894 -10.052718 -10.052707 -10.046503 -10.046497 -10.016791 -10.016766 -7.866242 -7.866221 -5.888705 -5.888689 -5.884040 -5.884025 -5.876305 -5.876290 -1.199106 -1.199088 -1.067536 -1.067446 -1.045075 -1.045054 -0.936405 -0.936289 -0.911875 -0.903861 -0.883860 -0.865795 -0.848105 -0.833126 -0.828191 -0.820796 -0.806945 -0.792175 -0.772463 -0.750748 -0.728439 -0.724713 -0.707983 -0.688029 -0.687506 -0.674810 -0.657556 -0.646357 -0.641737 -0.614754 -0.608125 -0.606074 -0.590380 -0.581500 -0.574005 -0.561084 -0.560302 -0.557960 -0.557677 -0.548546 -0.545507 -0.543558 -0.543144 -0.532509 -0.530099 -0.521096 -0.520922 -0.519285 -0.518968 -0.503557 -0.498708 -0.496471 -0.493319 -0.485350 -0.483663 -0.477787 -0.469980 -0.465384 -0.456446 -0.452540 -0.452422 -0.445765 -0.442514 -0.441467 -0.441044 -0.418107 -0.410105 -0.407621 -0.383339 -0.357714 -0.357224 -0.357166 -0.350584 -0.349940 -0.343170 -0.343155 -0.326113 -0.326095 -0.307764 -0.247864 -0.227101 -0.220231 -0.177045 -0.176384 -0.161189 -0.160292 -0.158549 -0.145906 -0.138092 -0.113841 -0.101908 -0.101814 -0.057282 -0.055046 -0.037761 -0.037537 -0.032510 -0.032333 -0.031591 -0.025151 -0.015130 -0.014004 -0.012939 -0.010853 -0.009341 0.002539 0.013480 0.021297 0.023520 0.030149 0.033264 0.035841 0.038905 0.043032 0.043389 0.050371 0.052741 0.055072 0.059858 0.063921 0.066022 0.079077 0.085418 0.086760 0.088528 0.094418 0.095345 0.109565 0.111209 0.115163 0.117503 0.123186 0.130046 0.130567 0.139540 0.140995 0.144160 0.148649 0.154379 0.155754 0.165152 0.166764 0.173093 0.173249 0.179163 0.183197 0.194486 0.204288 0.205246 0.205397 0.208557 0.211138 0.213473 0.218808 0.220862 0.222459 0.225828 0.228669 0.236857 0.243019 0.245176 0.246381 0.248205 0.257668 0.257931 0.268609 0.268906 0.272188 0.273463 0.275578 0.276653 0.280293 0.281039 0.288166 0.288510 0.293198 0.296774 0.309377 0.310977 0.316976 0.329348 0.337248 0.340489 0.345191 0.360238 0.364963 0.373414 0.384453 0.388333 0.394074 0.394284 0.402181 0.410811 0.426559 0.426658 0.436661 0.438083 0.442991 0.446892 0.453552 0.466132 0.466410 0.469671 0.473023 0.479097 0.482284 0.484801 0.490625 0.495952 0.512509 0.518510 0.530854 0.545556 0.560328 0.564162 0.568716 0.568744 0.576706 0.580077 0.593092 0.593788 0.597550 0.601160 0.641464 0.655286 0.655471 0.662881 0.720319 0.725918 0.727742 0.741102 0.747455 0.749030 0.759944 0.783003 0.798008 0.798895 0.807085 0.830779 0.835341 0.836588 0.843318 0.851266 0.870046 0.870551 0.875462 0.885305 0.886648 0.901945 0.907077 0.922980 0.943130 0.946463 0.946871 0.963348 0.968813 0.971997 0.974562 0.980435 0.986717 0.996812 1.002798 1.009848 1.014728 1.044560 1.064358 1.066192 1.114416 1.115364 1.177412 1.179511 1.188385 1.204580 1.205544 1.253593 1.257568 1.288571 1.294950 1.316184 1.316851 1.423227 1.450728 1.472482 1.482980 1.673895 1.674121 4.948640 4.954648 4.991073 4.996899 5.117492 5.140803 7.388529 7.465678 22.132640 22.169892 22.245836 22.336899 22.385127 22.388953 22.412411 22.413917 22.424798 22.446463 22.448254 22.491361 22.492150 22.508867 22.509191 22.584043 22.584829 22.589953 22.633852 22.642874 22.643921 31.255578 31.256042 31.383755 31.396131 41.361400 41.361666 41.473196 41.473277 191.666130 191.755453</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="364">121.095605 121.095611 29.116514 29.116515 29.116595 29.116594 22.046634 22.046634 22.044941 22.044972 15.955266 15.955908 15.954199 15.954188 15.952532 15.952534 15.958368 15.958367 15.954468 15.954481 15.954560 15.953454 15.953460 15.953309 15.954126 15.954300 15.954332 15.954159 15.954159 15.956838 15.956837 18.392451 18.392424 17.453612 17.453613 17.459584 17.459597 17.472285 17.472283 2.500578 2.500557 1.851101 1.850962 2.815245 2.815234 1.625267 1.630754 1.770291 1.863591 1.684118 1.748794 1.790785 1.662573 1.637600 1.693034 1.870509 1.938373 1.890044 1.914958 1.633875 1.539726 1.764495 1.589923 1.592319 1.967925 1.636712 1.512051 1.546989 1.401272 1.369852 1.436236 2.041388 2.344447 1.826650 1.477171 1.503887 1.667530 1.664045 1.314477 1.354873 1.283743 1.237649 1.727433 1.537536 1.502890 1.219003 2.155390 2.301389 1.596859 1.634560 1.608443 1.529376 1.309191 1.232488 1.544264 1.246459 1.069700 1.350120 1.380635 1.183989 1.596652 1.328605 1.501905 1.193394 1.321440 1.523549 1.454649 1.289489 1.428615 2.068957 2.047949 1.955641 1.925012 2.404024 2.404060 2.591953 2.591952 1.650554 1.867879 2.414142 2.364718 1.499364 1.503017 1.986472 2.049605 2.077637 2.005724 1.934226 2.454848 1.554261 2.568566 1.525109 1.383510 1.960374 1.883798 2.066165 1.962050 1.953783 2.153346 1.341723 1.518122 1.815734 1.495207 1.615960 1.384696 1.474657 1.340808 1.666225 1.442862 1.586434 1.737676 1.478726 1.437671 1.570774 1.701633 1.838273 1.895486 2.223345 1.227627 1.336773 1.741307 1.791798 1.433633 2.068447 1.522680 1.418511 2.601463 1.558351 1.379387 1.993336 1.510923 1.582453 1.506794 1.410614 1.326475 1.770098 1.943749 1.641472 1.469060 1.731166 1.604991 1.612663 1.552955 1.960213 1.691275 1.457899 1.518485 1.478100 1.667780 1.554439 1.858702 1.648831 1.658148 1.615352 1.609977 1.663606 1.797357 1.564170 1.615527 1.699410 1.990180 1.761629 2.052950 2.166023 2.239324 1.762494 1.762783 1.962489 2.342944 2.215669 2.186589 2.337423 2.112108 2.277734 2.325464 2.295935 1.614320 2.767143 1.581725 2.269011 1.629207 1.993962 1.919846 2.212644 2.089394 1.745866 2.160871 2.360231 1.695113 1.769455 2.569977 2.303668 2.115755 2.111804 2.145469 2.485803 2.654985 2.818066 2.074780 2.153511 2.424287 2.309571 2.378504 3.108025 3.442917 2.445263 2.205317 2.442475 2.333250 2.389663 2.240586 2.085375 2.273890 2.289907 2.082240 2.149070 2.591011 2.439131 2.576636 2.632061 2.471674 2.467437 2.611801 2.306494 2.306096 2.457396 2.564242 2.595025 2.386772 2.562809 2.779429 2.590298 2.786981 2.843847 2.768930 2.746306 2.823018 2.825535 2.708342 2.788018 2.695748 2.494763 2.925427 2.811198 2.918709 2.949666 2.875514 2.883297 2.968491 3.110102 2.827867 2.790468 2.880474 2.779218 2.689502 2.661694 2.797734 2.910762 2.774124 2.746731 2.893851 2.827296 2.870877 2.868212 2.917459 2.902365 2.665347 2.667288 2.959195 2.963190 2.917917 2.807871 2.882864 3.045841 2.767192 3.893030 3.829882 3.000434 3.009351 4.072897 4.394286 4.765665 4.481024 5.366490 5.365892 13.834225 13.833247 13.881472 13.879893 13.862363 13.863111 29.848443 29.894790 57.406545 57.408647 57.407236 57.404166 57.406824 57.407397 57.409955 57.411375 57.403344 57.406070 57.406145 57.381404 57.381589 57.396140 57.396017 57.400338 57.399788 57.399732 57.391167 57.385703 57.386025 80.067006 80.067000 80.070005 80.069796 105.851636 105.851623 105.837927 105.837920 495.407133 495.505415</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.117232068394D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11916.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T15:54:04.000+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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.447462 0.295217 -0.168358 -0.171536 -0.178711 -0.182843 -0.087976 -0.162545 0.028287 0.027592 0.667443 0.666557 -0.150525 0.007789 -0.415021 -0.447705 -0.370438 -0.435152 -0.313430 -0.305977 -0.232413 -0.287735 -0.455832 -0.479425 -0.114282 -0.653530 -0.653469 0.434395 0.423713 -0.396804 -0.403021 0.262168 0.273846 0.259762 0.243415 0.275868 0.268926 0.263636 0.258939 0.318187 0.311649 0.240345 0.234430 0.260214 0.246644 0.246795 0.234737 0.249286 0.313160 0.306267</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.88815 -14.29998 -14.29996 -14.21613 -14.21611 -10.13354 -10.13350 -10.10424 -10.10421 -10.08774 -10.08772 -10.08225 -10.08224 -10.08134 -10.08132 -10.06875 -10.05477 -10.05475 -10.05391 -10.05389 -10.05272 -10.05271 -10.04650 -10.04650 -10.01679 -10.01677 -7.86624 -7.86622 -5.88870 -5.88869 -5.88404 -5.88403 -5.87631 -5.87629 -1.19911 -1.19909 -1.06754 -1.06745 -1.04508 -1.04505 -0.93640 -0.93629 -0.91187 -0.90386 -0.88386 -0.86580 -0.84811 -0.83313 -0.82819 -0.82080 -0.80694 -0.79217 -0.77246 -0.75075 -0.72844 -0.72471 -0.70798 -0.68803 -0.68751 -0.67481 -0.65756 -0.64636 -0.64174 -0.61475 -0.60813 -0.60607 -0.59038 -0.58150 -0.57401 -0.56108 -0.56030 -0.55796 -0.55768 -0.54855 -0.54551 -0.54356 -0.54314 -0.53251 -0.53010 -0.52110 -0.52092 -0.51928 -0.51897 -0.50356 -0.49871 -0.49647 -0.49332 -0.48535 -0.48366 -0.47779 -0.46998 -0.46538 -0.45645 -0.45254 -0.45242 -0.44576 -0.44251 -0.44147 -0.44104 -0.41811 -0.41011 -0.40762 -0.38334 -0.35771 -0.35722 -0.35717 -0.35058 -0.34994 -0.34317 -0.34316 -0.32611 -0.32609 -0.30776</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.24786 -0.22710 -0.22023 -0.17705 -0.17638 -0.16119 -0.16029 -0.15855 -0.14591 -0.13809 -0.11384 -0.10191 -0.10181 -0.05728 -0.05505 -0.03776 -0.03754 -0.03251 -0.03233 -0.03159 -0.02515 -0.01513 -0.01400 -0.01294 -0.01085 -0.00934 0.00254 0.01348 0.02130 0.02352 0.03015 0.03326 0.03584 0.03890 0.04303 0.04339 0.05037 0.05274 0.05507 0.05986 0.06392 0.06602 0.07908 0.08542 0.08676 0.08853 0.09442 0.09535 0.10956 0.11121 0.11516 0.11750 0.12319 0.13005 0.13057 0.13954 0.14100 0.14416 0.14865 0.15438 0.15575 0.16515 0.16676 0.17309 0.17325 0.17916 0.18320 0.19449 0.20429 0.20525 0.20540 0.20856 0.21114 0.21347 0.21881 0.22086 0.22246 0.22583 0.22867 0.23686 0.24302 0.24518 0.24638 0.24820 0.25767 0.25793 0.26861 0.26891 0.27219 0.27346 0.27558 0.27665 0.28029 0.28104 0.28817 0.28851 0.29320 0.29677 0.30938 0.31098 0.31698 0.32935 0.33725 0.34049 0.34519 0.36024 0.36496 0.37341 0.38445 0.38833 0.39407 0.39428 0.40218 0.41081 0.42656 0.42666 0.43666 0.43808 0.44299 0.44689 0.45355 0.46613 0.46641 0.46967 0.47302 0.47910 0.48228 0.48480 0.49063 0.49595 0.51251 0.51851 0.53085 0.54556 0.56033 0.56416 0.56872 0.56874 0.57671 0.58008 0.59309 0.59379 0.59755 0.60116 0.64146 0.65529 0.65547 0.66288 0.72032 0.72592 0.72774 0.74110 0.74745 0.74903 0.75994 0.78300 0.79801 0.79890 0.80709 0.83078 0.83534 0.83659 0.84332 0.85127 0.87005 0.87055 0.87546 0.88531 0.88665 0.90194 0.90708 0.92298 0.94313 0.94646 0.94687 0.96335 0.96881 0.97200 0.97456 0.98043 0.98672 0.99681 1.00280 1.00985 1.01473 1.04456 1.06436 1.06619 1.11442 1.11536 1.17741 1.17951 1.18838 1.20458 1.20554 1.25359 1.25757 1.28857 1.29495 1.31618 1.31685 1.42323 1.45073 1.47248 1.48298 1.67390 1.67412 4.94864 4.95465 4.99107 4.99690 5.11749 5.14080 7.38853 7.46568 22.13264 22.16989 22.24584 22.33690 22.38513 22.38895 22.41241 22.41392 22.42480 22.44646 22.44825 22.49136 22.49215 22.50887 22.50919 22.58404 22.58483 22.58995 22.63385 22.64287 22.64392 31.25558 31.25604 31.38376 31.39613 41.36140 41.36167 41.47320 41.47328 191.66613 191.75545</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="364">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="364">0.74110 1.22724 0.97938 1.00477 1.10187 0.88472 1.79281 1.79297 1.80866 0.21101 0.21098 0.20870 0.63597 0.63907 0.83662 0.38021 0.39675 0.84024 0.74110 1.22724 0.97938 1.00477 1.10189 0.88467 1.79306 1.79283 1.80854 0.21097 0.21101 0.20872 0.63929 0.63716 0.83514 0.38695 0.39305 0.83728 1.13278 0.85878 0.99515 0.93108 0.92092 1.32385 1.03454 0.19957 0.41869 0.36103 1.13278 0.85879 0.99452 0.93045 1.32346 0.92446 1.03273 0.41847 0.20401 0.36101 1.13278 0.85878 0.99515 0.93109 0.91296 1.32940 1.03695 0.19565 0.42181 0.36182 1.13278 0.85879 0.99453 0.93043 1.31380 0.93163 1.03523 0.41356 0.20804 0.36185 1.15919 0.83096 0.82383 0.74554 0.96371 0.98786 1.12459 0.04808 0.12027 0.39558 1.15919 0.83096 0.82384 0.74543 0.96372 0.98851 1.12402 0.04619 0.12257 0.39499 1.15965 0.83047 0.89383 0.64406 0.97228 0.97235 0.96773 0.10996 0.11523 0.30793 1.15965 0.83047 0.89384 0.64407 0.97077 0.97347 0.96809 0.10663 0.11860 0.30788 1.17434 0.81396 0.76796 0.25669 0.89216 0.86986 0.82975 -0.24739 -0.20867 0.17995 1.17434 0.81396 0.76796 0.25668 0.89616 0.86673 0.82903 -0.25453 -0.20092 0.17939 1.17446 0.81397 0.75972 0.56437 0.90007 0.83952 0.80467 -0.02236 -0.05842 0.23992 1.17446 0.81397 0.75974 0.56412 0.89654 0.84211 0.80551 -0.01947 -0.06005 0.23881 1.17432 0.81387 0.73587 0.71855 0.83570 0.92934 0.84659 0.00662 0.02420 0.27554 1.17432 0.81423 0.73637 0.66054 0.98221 0.72108 0.93190 0.21398 0.05156 0.10904 1.17432 0.81387 0.73587 0.71867 0.83309 0.93125 0.84732 0.00391 0.02707 0.27540 1.17432 0.81423 0.73636 0.66060 0.98028 0.72308 0.93181 0.21371 0.05171 0.10925 1.17431 0.81408 0.74812 0.55653 0.89150 0.95583 0.78826 -0.02717 0.16561 0.24020 1.17431 0.81408 0.74814 0.55647 0.89131 0.95548 0.78886 -0.02599 0.16444 0.24004 1.17423 0.81408 0.73904 0.54233 0.89033 0.92832 0.84214 -0.00707 0.05359 0.25274 1.17423 0.81408 0.73901 0.54252 0.89124 0.92740 0.84213 -0.00436 0.05276 0.25117 1.17433 0.81400 0.75010 0.59975 0.89828 0.97305 0.75813 0.12838 0.17170 0.18091 1.17433 0.81400 0.75010 0.59971 0.89932 0.97153 0.75858 0.12858 0.17155 0.18091 1.17443 0.81389 0.76235 0.55901 0.92781 0.94216 0.71954 -0.01887 0.03901 0.21126 1.17422 0.81440 0.72518 0.69102 0.93994 0.91704 0.86208 0.21287 0.19221 0.11374 1.17422 0.81440 0.72517 0.69105 0.93995 0.91609 0.86301 0.21288 0.19113 0.11486 1.17440 0.81396 0.76928 0.37407 0.86022 0.86917 0.83977 -0.16077 -0.16914 0.21719 1.17440 0.81396 0.76928 0.37410 0.86495 0.86544 0.83873 -0.16579 -0.16376 0.21687 1.17438 0.81401 0.75625 0.58585 0.97872 0.89720 0.73581 0.15281 0.07812 0.19877 1.17438 0.81401 0.75623 0.58601 0.97876 0.89636 0.73666 0.15303 0.07815 0.19851 0.51287 0.23641 0.51355 0.24329 0.51279 0.23622 0.51356 0.24335 0.51126 0.22298 0.51128 0.22264 0.51118 0.23818 0.51117 0.23839 0.49980 0.18433 0.49980 0.18433 0.51310 0.26239 0.50880 0.25569 0.50558 0.24315 0.50779 0.24734 0.50783 0.24725 0.50875 0.25583 0.50558 0.24310 0.50201 0.19059 0.50201 0.19058</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.306939 0.306955 -0.176394 -0.180683 -0.176406 -0.180635 -0.199607 -0.199416 0.026500 0.026518 0.671390 0.671202 -0.015907 -0.015741 -0.360614 -0.395220 -0.360781 -0.395347 -0.307285 -0.307147 -0.229720 -0.230181 -0.448616 -0.448612 -0.130588 -0.642699 -0.642761 0.411853 0.411799 -0.371923 -0.372112 0.250726 0.243165 0.250984 0.243093 0.265755 0.266080 0.250640 0.250436 0.315868 0.315865 0.224511 0.235513 0.251268 0.244874 0.244926 0.235415 0.251324 0.307395 0.307403</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.34092925e-01 -5.52408140e+00 -5.99660802e-01</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">0.3408 -14.0408 -1.5242</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.1274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.6290 -166.8123 -194.2017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2850 0.7984 1.5016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.2520 5.0687 -22.3207 -0.2850 0.7984 1.5016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.6541 -193.6311 11.4755 -14.7906 -580.0247 -61.4959 -9.7031 1.3794 -14.5598 -18.1079</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-36524.0132 -4543.6251 -395.4648 -211.1969 -644.7897 -174.3723 -86.3298 -491.3225 -66.4069 -6814.7333 -5432.0310 -828.0402 -116.2610 -192.1694 -55.7688</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2125.4415258</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.598E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.185E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.8264108,3.7684724,-16.5948831,-0.2118819,0.5935632,1.1164044</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H19N4O4S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0804885 -5.5768028 -0.5933613</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.63305188"
                        y3="0.88245767"
                        z3="-0.12642206">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000742 -0.000017190 -0.000000483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010558 -0.000015539 0.000001103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035898 0.000006767 0.000010211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008928 -0.000032322 0.000005756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000029409 0.000009717 -0.000011260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009691 -0.000027172 -0.000013321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037547 0.000019709 0.000004142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002139 0.000007844 -0.000000581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000021963 0.000024234 -0.000010318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006138 0.000000635 0.000033203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000060395 -0.000008691 -0.000006623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016972 -0.000001310 -0.000014208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000021345 0.000005004 0.000011427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001967 0.000013073 0.000009608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005213 -0.000018469 0.000001631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011173 0.000011454 0.000011650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011938 -0.000005827 -0.000000048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007337 -0.000009911 -0.000000954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013963 -0.000007512 0.000004437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007489 0.000005316 0.000001616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017061 0.000004819 0.000013629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006160 0.000001318 0.000005750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004084 0.000007406 0.000008567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012455 -0.000007127 0.000006986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002374 0.000000093 -0.000003063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000648 0.000006375 -0.000015112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000244 0.000002778 -0.000019019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009032 0.000006072 0.000006082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000016837 0.000036040 -0.000004464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006555 0.000008657 0.000005083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002143 -0.000005754 -0.000002407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000968 0.000002827 -0.000005763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000154 -0.000003706 -0.000009370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005331 0.000003309 0.000004495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002938 0.000003231 -0.000011185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001375 0.000000649 -0.000003731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001123 -0.000006190 -0.000003093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002050 -0.000005187 -0.000010861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000382 0.000000558 0.000007456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000824 0.000000506 0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005966 0.000001439 -0.000000702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001335 0.000007388 -0.000019379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002672 0.000001423 -0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000825 -0.000004453 0.000002951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000002027 -0.000004694 0.000005834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000006670 -0.000000098 -0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000003253 -0.000003053 0.000004453</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000001160 -0.000004315 -0.000002547</array>
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                  </atom>
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                        id="a2"
                        x3="2.67072338"
                        y3="0.93994131"
                        z3="0.05201339"/>
                  <atom elementType="O"
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                        x3="-9.02485079"
                        y3="1.9741875"
                        z3="-0.07899238"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.40325803"
                        y3="3.57469949"
                        z3="0.10628582"/>
                  <atom elementType="O"
                        id="a5"
                        x3="9.02293533"
                        y3="2.17085586"
                        z3="0.48328476"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.35791255"
                        y3="3.73347195"
                        z3="0.59037634"/>
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                        x3="-3.67687792"
                        y3="-1.53550386"
                        z3="-0.43978204"/>
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                        id="a8"
                        x3="3.78550668"
                        y3="-1.45107615"
                        z3="-0.22026235"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-7.79576942"
                        y3="2.35453509"
                        z3="-0.02847669"/>
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                        id="a10"
                        x3="7.78477779"
                        y3="2.52380556"
                        z3="0.46616651"/>
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                        x3="-4.79914912"
                        y3="-0.68006912"
                        z3="-0.33943332"/>
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                        x3="4.88013922"
                        y3="-0.57205659"
                        z3="-0.04689925"/>
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                        x3="-2.44356387"
                        y3="-0.91439794"
                        z3="-0.32559463"/>
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                        x3="2.53387255"
                        y3="-0.85874484"
                        z3="-0.17345667"/>
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                        id="a15"
                        x3="-4.43774319"
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                        x3="-3.82522634"
                        y3="-3.00989438"
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                        id="a17"
                        x3="4.47936731"
                        y3="0.78439123"
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                        x3="3.97850251"
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                        x3="-3.89090931"
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                        id="a47"
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                        y3="-3.56362305"
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                        id="a48"
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                        y3="-4.75582436"
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                        id="a49"
                        x3="-8.20699633"
                        y3="-0.28497939"
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                        id="a50"
                        x3="8.2711072"
                        y3="-0.10246128"
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.37909999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19N4O4S2/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21/h5-13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,16,18,25,21,22,30,31,19,20,23,24,28,29,11,12,15,17,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:50SSO1O1O1O1NNNNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7;s2s8;s1s11;s7;s2s12;s8;s11;s12;s13;s14;s15;s17;s21s22;s16;s18;s9s23;s10s24;s19s28;s20s29;s16;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146750</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H19N4O4S2)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-2.63305"
                        y3="0.88246"
                        z3="-0.12642"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.67072"
                        y3="0.93994"
                        z3="0.05201"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-9.02485"
                        y3="1.97419"
                        z3="-0.07899"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.40326"
                        y3="3.5747"
                        z3="0.10629"/>
                  <atom elementType="O"
                        id="a5"
                        x3="9.02294"
                        y3="2.17086"
                        z3="0.48329"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.35791"
                        y3="3.73347"
                        z3="0.59038"/>
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                        id="a7"
                        x3="-3.67688"
                        y3="-1.5355"
                        z3="-0.43978"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.78551"
                        y3="-1.45108"
                        z3="-0.22026"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-7.79577"
                        y3="2.35454"
                        z3="-0.02848"/>
                  <atom elementType="N"
                        id="a10"
                        x3="7.78478"
                        y3="2.52381"
                        z3="0.46617"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.79915"
                        y3="-0.68007"
                        z3="-0.33943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.88014"
                        y3="-0.57206"
                        z3="-0.0469"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.44356"
                        y3="-0.9144"
                        z3="-0.3256"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.53387"
                        y3="-0.85875"
                        z3="-0.17346"/>
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                        id="a15"
                        x3="-4.43774"
                        y3="0.6864"
                        z3="-0.17936"/>
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                        x3="-3.82523"
                        y3="-3.00989"
                        z3="-0.61066"/>
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                        id="a17"
                        x3="4.47937"
                        y3="0.78439"
                        z3="0.10361"/>
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                        id="a18"
                        x3="3.9785"
                        y3="-2.91951"
                        z3="-0.3978"/>
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                        id="a19"
                        x3="-6.16322"
                        y3="-1.05169"
                        z3="-0.38696"/>
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                        id="a20"
                        x3="6.25266"
                        y3="-0.91321"
                        z3="-0.0182"/>
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                        id="a21"
                        x3="-1.19059"
                        y3="-1.55944"
                        z3="-0.34869"/>
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                        id="a22"
                        x3="1.29935"
                        y3="-1.53129"
                        z3="-0.27469"/>
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                        id="a23"
                        x3="-5.39314"
                        y3="1.70274"
                        z3="-0.07692"/>
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                        id="a24"
                        x3="5.40411"
                        y3="1.82033"
                        z3="0.27093"/>
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                        id="a25"
                        x3="0.04542"
                        y3="-0.88934"
                        z3="-0.25936"/>
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                        id="a26"
                        x3="-3.89091"
                        y3="-3.75697"
                        z3="0.73574"/>
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                        id="a27"
                        x3="3.99495"
                        y3="-3.6800"
                        z3="0.94257"/>
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                        x3="-6.74558"
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                        z3="-0.13456"/>
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                        id="a29"
                        x3="6.76623"
                        y3="1.45098"
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                        id="a30"
                        x3="-7.14086"
                        y3="-0.04635"
                        z3="-0.28416"/>
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                        id="a31"
                        x3="7.19982"
                        y3="0.11215"
                        z3="0.15041"/>
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                        id="a32"
                        x3="-4.73924"
                        y3="-3.18006"
                        z3="-1.20311"/>
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                        x3="-2.98591"
                        y3="-3.36769"
                        z3="-1.22944"/>
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                        x3="4.92509"
                        y3="-3.06073"
                        z3="-0.94524"/>
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                        id="a35"
                        x3="3.18053"
                        y3="-3.29077"
                        z3="-1.06164"/>
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                        x3="-6.46924"
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                        z3="-0.4952"/>
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                        x3="-1.17907"
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                        id="a39"
                        x3="1.31752"
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                        id="a40"
                        x3="-5.1446"
                        y3="2.76033"
                        z3="0.04288"/>
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                        id="a41"
                        x3="5.12519"
                        y3="2.87092"
                        z3="0.38532"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.03025"
                        y3="0.20832"
                        z3="-0.17042"/>
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                        id="a43"
                        x3="-2.97087"
                        y3="-3.60934"
                        z3="1.32701"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.01159"
                        y3="-4.83856"
                        z3="0.55162"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.74703"
                        y3="-3.4183"
                        z3="1.34395"/>
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                        id="a46"
                        x3="4.8092"
                        y3="-3.32625"
                        z3="1.59784"/>
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                        id="a47"
                        x3="3.04211"
                        y3="-3.56362"
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                        x3="-8.2070"
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                        id="a50"
                        x3="8.27111"
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               <bondArray>
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                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 19 N 4 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.37909999999965</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19N4O4S2/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21/h5-13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,16,18,25,21,22,30,31,19,20,23,24,28,29,11,12,15,17,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:50SSO1O1O1O1NNNNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7;s2s8;s1s11;s7;s2s12;s8;s11;s12;s13;s14;s15;s17;s21s22;s16;s18;s9s23;s10s24;s19s28;s20s29;s16;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28269.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=000146750-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000146750</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000084 0.000022 0.053306 0.018804</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">-3.924525e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3020.2277351587</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.633052"
                                 y3="0.882458"
                                 z3="-0.126422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.670723"
                                 y3="0.939941"
                                 z3="0.052013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-9.024851"
                                 y3="1.974188"
                                 z3="-0.078992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.403258"
                                 y3="3.574699"
                                 z3="0.106286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="9.022935"
                                 y3="2.170856"
                                 z3="0.483285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.357913"
                                 y3="3.733472"
                                 z3="0.590376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.676878"
                                 y3="-1.535504"
                                 z3="-0.439782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.785507"
                                 y3="-1.451076"
                                 z3="-0.220262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-7.795769"
                                 y3="2.354535"
                                 z3="-0.028477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="7.784778"
                                 y3="2.523806"
                                 z3="0.466167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.799149"
                                 y3="-0.680069"
                                 z3="-0.339433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.880139"
                                 y3="-0.572057"
                                 z3="-0.046899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.443564"
                                 y3="-0.914398"
                                 z3="-0.325595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.533873"
                                 y3="-0.858745"
                                 z3="-0.173457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.437743"
                                 y3="0.686403"
                                 z3="-0.17936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.825226"
                                 y3="-3.009894"
                                 z3="-0.610661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.479367"
                                 y3="0.784391"
                                 z3="0.103614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.978503"
                                 y3="-2.919505"
                                 z3="-0.397803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.163224"
                                 y3="-1.051688"
                                 z3="-0.386964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.252662"
                                 y3="-0.913208"
                                 z3="-0.018199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.190586"
                                 y3="-1.559438"
                                 z3="-0.34869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.299353"
                                 y3="-1.531288"
                                 z3="-0.274693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.393143"
                                 y3="1.702742"
                                 z3="-0.076915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.404114"
                                 y3="1.820326"
                                 z3="0.270927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.045423"
                                 y3="-0.88934"
                                 z3="-0.259362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.890909"
                                 y3="-3.756971"
                                 z3="0.735742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.994945"
                                 y3="-3.679996"
                                 z3="0.942571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.745584"
                                 y3="1.303134"
                                 z3="-0.134558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.766234"
                                 y3="1.450976"
                                 z3="0.289027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.140858"
                                 y3="-0.04635"
                                 z3="-0.284159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.199821"
                                 y3="0.112153"
                                 z3="0.150414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.739242"
                                 y3="-3.180059"
                                 z3="-1.203105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.985912"
                                 y3="-3.367688"
                                 z3="-1.229437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.925094"
                                 y3="-3.060725"
                                 z3="-0.945235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.180534"
                                 y3="-3.290768"
                                 z3="-1.061642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.469242"
                                 y3="-2.09508"
                                 z3="-0.495202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.587699"
                                 y3="-1.948491"
                                 z3="-0.117689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.179074"
                                 y3="-2.651689"
                                 z3="-0.432393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.317524"
                                 y3="-2.623189"
                                 z3="-0.362003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.144604"
                                 y3="2.760326"
                                 z3="0.04288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.125194"
                                 y3="2.870924"
                                 z3="0.385315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.030245"
                                 y3="0.20832"
                                 z3="-0.17042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.970873"
                                 y3="-3.609338"
                                 z3="1.327006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.011585"
                                 y3="-4.838558"
                                 z3="0.551622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.747026"
                                 y3="-3.418302"
                                 z3="1.343952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.809202"
                                 y3="-3.326248"
                                 z3="1.59784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.04211"
                                 y3="-3.563623"
                                 z3="1.487047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.15385"
                                 y3="-4.755824"
                                 z3="0.753779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.206996"
                                 y3="-0.284979"
                                 z3="-0.315404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.271107"
                                 y3="-0.102461"
                                 z3="0.179151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 4 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.37909999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19N4O4S2/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21/h5-13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,16,18,25,21,22,30,31,19,20,23,24,28,29,11,12,15,17,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:50SSO1O1O1O1NNNNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7;s2s8;s1s11;s7;s2s12;s8;s11;s12;s13;s14;s15;s17;s21s22;s16;s18;s9s23;s10s24;s19s28;s20s29;s16;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.457897 3.056326 12.422133 0.000000 2.844814 4.617052 8.598544 8.072401 10.905195 10.098197 2.488075 4.978929 7.684410 9.894141 3.714176 6.157897 1.409455 3.793847 3.951772 3.018904 6.151949 5.345248 4.998640 7.478555 0.000000 4.616488 2.845060 10.904854 10.097113 8.598495 8.072930 4.978970 2.488043 9.893507 7.684621 6.157962 3.714033 3.793754 1.409469 6.151546 5.344199 3.951958 3.019958 7.478815 4.998308 2.491197 0.000000 2.879830 8.100890 3.641839 2.752880 14.434551 12.928982 3.682862 9.706427 2.489938 13.214639 2.469723 10.522164 3.951111 8.331154 1.398653 4.995216 9.916774 10.454467 2.876811 11.936139 5.327022 7.435561 0.000000 8.101452 2.880005 14.434027 12.928020 3.641955 2.753090 9.707271 3.682829 13.214081 2.490093 10.522884 2.469627 8.331903 3.951352 9.917192 10.454135 1.398682 4.994553 11.936691 2.876775 7.436182 5.327296 10.803498 0.000000 3.214214 3.214875 9.513264 8.691616 9.513782 8.692811 3.782275 3.782235 8.488835 8.489616 4.849751 4.849772 2.489994 2.490120 4.752699 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6.621317 12.643870 5.061491 8.420908 6.726226 10.276101 0.000000 2.747644 2.748976 9.226127 8.164927 9.227532 8.167021 4.105635 4.105858 8.116211 8.117851 4.913334 4.913829 2.721085 2.721542 4.493502 5.041366 4.494623 5.042195 6.324047 6.324513 2.155731 2.155863 5.626293 5.627772 1.101362 5.649789 5.663620 6.863801 6.865044 7.176525 7.177395 5.941006 4.796515 5.936880 4.791890 6.903221 6.903247 3.116205 3.116285 5.773846 5.775535 0.000000 4.733160 7.358611 8.354833 8.529161 13.340687 12.694223 2.814386 7.259532 7.790041 12.411306 3.834088 8.529424 3.204972 6.333986 4.782702 2.200865 8.735423 7.193376 4.435129 9.703210 3.190528 5.011842 6.004713 10.036780 4.360389 1.103565 6.976776 6.365296 11.022497 5.716600 10.893892 3.116548 2.567883 8.234704 6.606583 4.225163 9.808764 2.687586 4.713342 6.851767 10.412823 5.081683 0.000000 5.923691 8.848384 8.481982 9.082107 14.799840 14.238914 3.464834 8.536128 8.148445 13.905606 4.325190 9.880487 4.315928 7.694652 5.589377 2.174774 10.193848 8.271982 4.455432 11.003992 4.418283 6.310855 6.715085 11.535810 5.719557 1.103763 8.099360 6.757660 12.481529 5.784128 12.262387 2.521740 2.527377 9.233932 7.531590 3.829176 11.006602 3.711307 5.843113 7.699714 11.955940 6.506052 1.787536 0.000000 5.012726 8.699792 7.028763 7.582180 14.885942 14.079961 2.805682 8.894991 6.671135 13.896952 3.214720 10.134983 3.789836 7.865453 4.389161 2.199324 10.214078 8.911642 3.256156 11.363278 4.355305 6.537548 5.353636 11.473458 5.651003 1.103428 8.755093 5.335933 12.545035 4.444236 12.514623 2.558187 3.118720 9.945760 8.285491 2.845950 11.522705 4.058741 6.349902 6.326634 11.744534 6.186116 1.786477 1.784877 0.000000 8.722008 5.016278 14.909306 14.106452 7.015407 7.573015 8.909109 2.805301 13.921261 6.660170 10.152620 3.208702 7.881576 3.795153 10.235517 8.918010 4.386212 2.199566 11.380123 3.243134 6.550424 4.364321 11.497103 5.348069 5.664037 8.753323 1.103417 12.567635 5.325865 12.534097 4.430881 9.951856 8.292106 2.559524 3.118760 11.536893 2.829188 6.358956 4.065353 11.770409 6.322579 6.201479 7.789933 9.010435 9.560043 0.000000 7.387718 4.741238 13.369045 12.726659 8.346380 8.525126 7.278100 2.816096 12.441102 7.784079 8.551974 3.831554 6.355839 3.214334 8.762867 7.201895 4.783808 2.200995 9.724192 4.426975 5.030149 3.204889 10.066483 6.003742 4.379711 6.976288 1.103581 11.050515 6.360075 10.917931 5.708282 8.242177 6.614735 3.116814 2.566988 9.826075 4.213672 4.725915 2.697703 10.445106 6.852477 5.103536 6.015286 7.228768 7.791806 1.786403 0.000000 8.867188 5.927384 14.821091 14.261262 8.471130 9.075289 8.550751 3.464937 13.927043 8.139986 9.897630 4.321167 7.710219 4.321032 10.212936 8.281040 5.587724 2.174616 11.021068 4.445971 6.324185 4.427589 11.556306 6.711338 5.731957 8.106552 1.103766 12.501911 6.750179 12.281160 5.774010 9.241186 7.538983 2.520878 2.527743 11.022232 3.816307 5.854440 3.719926 11.977443 7.697179 6.519278 7.239109 8.168356 9.020137 1.784828 1.787454 0.000000 5.698024 10.952634 2.414252 3.964963 17.422387 16.100769 4.701197 12.049438 2.686721 16.255367 3.430757 13.093037 5.797708 10.757120 3.894786 5.168389 12.738247 12.467313 2.184026 14.476350 7.131295 9.587785 3.453358 13.785442 8.274709 5.638106 12.727765 2.165764 15.085639 1.092964 15.418972 4.603783 6.131743 13.437010 11.801164 2.515667 14.889236 7.416650 9.807440 4.333647 13.718528 8.253272 6.416062 6.252063 4.954046 13.503008 11.854987 13.187954 0.000000 10.952814 5.697988 17.422091 16.100079 2.413651 3.964519 12.049524 4.700947 16.254982 2.686293 13.093287 3.430785 10.757239 5.797599 12.738356 12.465883 3.894805 5.166726 14.476582 2.184119 9.587754 7.131120 13.785357 3.453286 8.274863 12.711407 5.627355 15.085593 2.165614 15.419029 1.092950 13.440663 11.805351 4.605581 6.133417 14.889700 2.515910 9.807062 7.416147 13.718434 4.333623 8.254126 11.832070 13.169429 13.484189 4.938650 6.405673 6.239855 16.486533 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H19N4O4S2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.654567"
                                 y3="-0.881553"
                                 z3="-0.068591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.652501"
                                 y3="-0.88216"
                                 z3="-0.054459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="9.029669"
                                 y3="-2.0494"
                                 z3="0.139819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.385924"
                                 y3="-3.63573"
                                 z3="0.224595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-9.027944"
                                 y3="-2.051121"
                                 z3="0.14301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.384012"
                                 y3="-3.635816"
                                 z3="0.251455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.733651"
                                 y3="1.532583"
                                 z3="-0.273114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.73243"
                                 y3="1.52917"
                                 z3="-0.28485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="7.795576"
                                 y3="-2.416648"
                                 z3="0.140624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-7.793736"
                                 y3="-2.417912"
                                 z3="0.15262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.842972"
                                 y3="0.661273"
                                 z3="-0.165614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.841335"
                                 y3="0.658098"
                                 z3="-0.172997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.490756"
                                 y3="0.922766"
                                 z3="-0.216454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.489316"
                                 y3="0.920971"
                                 z3="-0.218549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.462045"
                                 y3="-0.705194"
                                 z3="-0.060039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.903135"
                                 y3="3.009754"
                                 z3="-0.392585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.46009"
                                 y3="-0.707023"
                                 z3="-0.053331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.903964"
                                 y3="3.00461"
                                 z3="-0.421612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.211799"
                                 y3="1.018115"
                                 z3="-0.159583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.210323"
                                 y3="1.014315"
                                 z3="-0.175521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.246134"
                                 y3="1.582918"
                                 z3="-0.257439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.245061"
                                 y3="1.581776"
                                 z3="-0.260604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.402781"
                                 y3="-1.73542"
                                 z3="0.039352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.400709"
                                 y3="-1.736734"
                                 z3="0.052707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.000786"
                                 y3="0.924947"
                                 z3="-0.227248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.93517"
                                 y3="3.71346"
                                 z3="0.978185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.953679"
                                 y3="3.722878"
                                 z3="0.941047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.760596"
                                 y3="-1.35015"
                                 z3="0.035811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.758667"
                                 y3="-1.352123"
                                 z3="0.040804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.174865"
                                 y3="-0.001388"
                                 z3="-0.058804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.173269"
                                 y3="-0.004604"
                                 z3="-0.068536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.836838"
                                 y3="3.187624"
                                 z3="-0.951093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.087293"
                                 y3="3.396613"
                                 z3="-1.025113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.831573"
                                 y3="3.174044"
                                 z3="-0.993008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.081863"
                                 y3="3.387068"
                                 z3="-1.048627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.532273"
                                 y3="2.060712"
                                 z3="-0.225301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.530918"
                                 y3="2.056079"
                                 z3="-0.252375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.249018"
                                 y3="2.677315"
                                 z3="-0.306816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.248725"
                                 y3="2.676015"
                                 z3="-0.3138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.139244"
                                 y3="-2.793238"
                                 z3="0.117925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.136828"
                                 y3="-2.79361"
                                 z3="0.142242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.001346"
                                 y3="-0.175063"
                                 z3="-0.172697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.995729"
                                 y3="3.558217"
                                 z3="1.536043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.073163"
                                 y3="4.798789"
                                 z3="0.832196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.768339"
                                 y3="3.345849"
                                 z3="1.601277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.791605"
                                 y3="3.358385"
                                 z3="1.559556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.019469"
                                 y3="3.578297"
                                 z3="1.510468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.095033"
                                 y3="4.805888"
                                 z3="0.781652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.243975"
                                 y3="0.225536"
                                 z3="-0.049833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.24255"
                                 y3="0.2216"
                                 z3="-0.065813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 4 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.37909999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19N4O4S2/c1-3-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-5-7-21-23(4-2)17-11-9-15(25(28)29)13-19(17)31-21/h5-13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,16,18,25,21,22,30,31,19,20,23,24,28,29,11,12,15,17,13,14,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:50SSO1O1O1O1NNNNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s8;s1s7;s2s8;s1s11;s7;s2s12;s8;s11;s12;s13;s14;s15;s17;s21s22;s16;s18;s9s23;s10s24;s19s28;s20s29;s16;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2709859 0.0379600 0.0335253</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137209 LenC2= 18184 LenP2D= 53967.</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= 364 RedAO= T EigKep= 4.09D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 318 318 318 318 318 MxSgAt= 50 MxSgA2= 50.</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">-2124.60876891753</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2124.64709517307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038326255543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.10564953118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.541445641897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2124.95545550635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.849805975177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.20187863651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246423130160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2124.66283766453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.539040971981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.37668993068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.713852266144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.42728998103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050600050357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.43844717977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011157198740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44104251004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002595330262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44131108201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268571974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44140789231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096810305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44144180520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033912881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44144702602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005220820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44151661989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069593877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44147571950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040900395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44151686973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041150237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44151956332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002693583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44151975983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44151999127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152001673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152001766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152001790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152001790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2125.44152001790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-2125.44152002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.117232018598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.100330628526e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.740405011482e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2231240875.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      421830 IEndB=      421830 NGot=  2818572288 MDV=   611644794</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   611644794 LenY=   611511857</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  66430 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="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= 2818571420 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=2230834220.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 66430 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 6.78D+03 7.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 2.05D+03 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 3.90D+00 1.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 3.15D-03 4.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 6.60D-07 5.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 5.10D-11 4.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 1.00D-14 8.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 759 with 153 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 496.64 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">1006.321 0.046 354.298 0.257 -10.371 129.311</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2146.878 0.302 821.263 1.260 -49.113 201.379</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">PT6458.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T16:07:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-88.26486 -88.26485 -18.88853 -18.88851 -18.88817 -18.88815 -14.29998 -14.29997 -14.21613 -14.21612 -10.13354 -10.13349 -10.10425 -10.10421 -10.08774 -10.08773 -10.08225 -10.08225 -10.08134 -10.08133 -10.06876 -10.05478 -10.05475 -10.05392 -10.05389 -10.05272 -10.05271 -10.04651 -10.04650 -10.01679 -10.01677 -7.86624 -7.86622 -5.88870 -5.88869 -5.88403 -5.88402 -5.87630 -5.87629 -1.19911 -1.19909 -1.06754 -1.06745 -1.04508 -1.04506 -0.93641 -0.93629 -0.91187 -0.90386 -0.88386 -0.86580 -0.84811 -0.83313 -0.82819 -0.82080 -0.80694 -0.79217 -0.77246 -0.75075 -0.72844 -0.72471 -0.70798 -0.68803 -0.68751 -0.67481 -0.65756 -0.64636 -0.64174 -0.61475 -0.60813 -0.60608 -0.59038 -0.58150 -0.57401 -0.56108 -0.56030 -0.55796 -0.55768 -0.54855 -0.54551 -0.54356 -0.54315 -0.53251 -0.53010 -0.52110 -0.52092 -0.51929 -0.51897 -0.50356 -0.49871 -0.49647 -0.49332 -0.48535 -0.48366 -0.47779 -0.46998 -0.46539 -0.45645 -0.45254 -0.45242 -0.44576 -0.44251 -0.44147 -0.44104 -0.41811 -0.41010 -0.40762 -0.38334 -0.35772 -0.35722 -0.35717 -0.35058 -0.34994 -0.34317 -0.34316 -0.32611 -0.32610 -0.30777</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.24786 -0.22710 -0.22023 -0.17705 -0.17639 -0.16119 -0.16029 -0.15855 -0.14591 -0.13809 -0.11384 -0.10191 -0.10181 -0.05728 -0.05505 -0.03776 -0.03754 -0.03251 -0.03234 -0.03159 -0.02515 -0.01513 -0.01401 -0.01294 -0.01085 -0.00934 0.00254 0.01348 0.02130 0.02352 0.03015 0.03326 0.03584 0.03890 0.04303 0.04339 0.05037 0.05274 0.05508 0.05986 0.06392 0.06602 0.07908 0.08542 0.08680 0.08853 0.09442 0.09535 0.10956 0.11122 0.11517 0.11751 0.12318 0.13004 0.13056 0.13955 0.14101 0.14417 0.14864 0.15435 0.15573 0.16514 0.16677 0.17309 0.17324 0.17916 0.18319 0.19448 0.20428 0.20525 0.20543 0.20858 0.21113 0.21348 0.21881 0.22086 0.22246 0.22582 0.22868 0.23685 0.24302 0.24518 0.24637 0.24820 0.25768 0.25794 0.26861 0.26888 0.27217 0.27346 0.27559 0.27660 0.28028 0.28103 0.28815 0.28851 0.29320 0.29677 0.30937 0.31098 0.31697 0.32935 0.33725 0.34049 0.34520 0.36024 0.36496 0.37341 0.38447 0.38834 0.39407 0.39428 0.40218 0.41081 0.42656 0.42666 0.43666 0.43808 0.44299 0.44689 0.45356 0.46615 0.46640 0.46968 0.47305 0.47910 0.48229 0.48480 0.49063 0.49596 0.51251 0.51851 0.53085 0.54556 0.56035 0.56418 0.56876 0.56878 0.57670 0.58008 0.59309 0.59379 0.59755 0.60116 0.64147 0.65528 0.65547 0.66290 0.72031 0.72592 0.72774 0.74110 0.74746 0.74903 0.75994 0.78301 0.79800 0.79889 0.80708 0.83078 0.83534 0.83659 0.84331 0.85126 0.87006 0.87054 0.87546 0.88532 0.88663 0.90194 0.90709 0.92300 0.94316 0.94648 0.94689 0.96336 0.96882 0.97200 0.97458 0.98048 0.98673 0.99681 1.00283 1.00984 1.01473 1.04456 1.06439 1.06622 1.11441 1.11536 1.17741 1.17952 1.18837 1.20456 1.20554 1.25357 1.25753 1.28857 1.29495 1.31617 1.31684 1.42321 1.45072 1.47247 1.48297 1.67389 1.67412 4.94864 4.95465 4.99108 4.99691 5.11749 5.14081 7.38854 7.46569 22.13264 22.16989 22.24584 22.33690 22.38513 22.38895 22.41241 22.41391 22.42480 22.44646 22.44825 22.49136 22.49215 22.50886 22.50919 22.58404 22.58483 22.58995 22.63385 22.64287 22.64392 31.25558 31.25604 31.38375 31.39613 41.36140 41.36166 41.47320 41.47328 191.66613 191.75546</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.306824 0.306819 -0.176392 -0.180677 -0.176402 -0.180637 -0.199627 -0.199458 0.026523 0.026524 0.671313 0.671179 -0.015742 -0.015597 -0.360505 -0.395292 -0.360742 -0.395399 -0.307311 -0.307128 -0.229767 -0.230190 -0.448646 -0.448626 -0.130588 -0.642661 -0.642686 0.411751 0.411790 -0.371845 -0.372118 0.250748 0.243176 0.250995 0.243101 0.265781 0.266102 0.250647 0.250445 0.315886 0.315863 0.224523 0.235508 0.251266 0.244870 0.244913 0.235396 0.251308 0.307381 0.307407</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.306824 0.306819 -0.176392 -0.180677 -0.176402 -0.180637 -0.199627 -0.199458 0.026523 0.026524 0.671313 0.671179 -0.015742 -0.015597 -0.360505 0.098632 -0.360742 0.098696 -0.041530 -0.041026 0.020879 0.020255 -0.132760 -0.132763 0.093935 0.088984 0.088931 0.411751 0.411790 -0.064464 -0.064712</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.82299102e-03 5.59321338e+00 -4.18536394e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.00632132e+03 4.56130107e-02 3.54298421e+02 2.57436960e-01 -1.03706242e+01 1.29310933e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.0521 -4.1368 -0.0009 -0.0005 0.0005 2.4296 15.3758 19.1819 22.3329</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">14.9718 19.0747 22.2702 38.8909 53.6586 53.8814 61.4117 64.3551 76.6600 77.4829 86.3430 95.7549 140.6592 144.7362 163.7628 175.0995 187.2632 188.5296 189.6862 208.1634 210.3093 225.4449 265.4583 278.1779 282.6089 309.3650 312.9399 314.7712 325.9434 371.8466 404.2943 404.5510 418.4426 442.1749 446.6549 451.9834 482.8430 491.3103 495.4523 518.3236 520.9335 528.6352 528.9059 562.0800 565.2919 576.5702 603.3185 605.7807 625.0424 667.7407 686.0144 686.1054 701.5242 703.5678 708.5986 738.2103 738.3054 751.3094 759.8231 798.8992 807.2635 814.7685 834.3527 834.5577 839.5876 847.9314 856.1734 929.7457 930.1074 930.1953 935.0017 945.9212 988.4840 988.5324 1023.9110 1025.2617 1039.6449 1049.5008 1086.9938 1088.5420 1097.9143 1099.5191 1135.3124 1136.7275 1145.6963 1146.2098 1198.7629 1203.5089 1206.8886 1226.5903 1241.6682 1249.7199 1262.9688 1263.2116 1290.6361 1291.2326 1296.9530 1311.1333 1321.8792 1344.7430 1345.3372 1359.0113 1376.2722 1379.3078 1403.1031 1403.8922 1416.3137 1420.6280 1424.7991 1430.1579 1453.9226 1459.4955 1460.0568 1470.2694 1470.3740 1482.4895 1482.7059 1508.4672 1509.8552 1580.0883 1582.5883 1596.9814 1597.1799 1601.2592 1608.8677 3001.2015 3001.2769 3041.6326 3042.1099 3083.5863 3085.2268 3085.5999 3103.7193 3103.8643 3110.0552 3110.2895 3139.2559 3142.0912 3171.4362 3171.7411 3181.8614 3182.0082 3191.0146 3191.1873</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.7891 10.0948 8.9879 15.1055 6.4717 7.0148 3.8777 3.7094 6.2395 4.7774 5.7440 5.4958 5.6683 8.9183 4.8726 5.0269 3.7851 4.0892 4.9727 1.1786 1.3311 1.8165 5.2367 4.9271 4.9173 5.4774 6.2250 4.1467 5.7087 5.1217 3.5989 5.1062 4.2144 3.5743 4.0106 5.1111 7.8342 11.3780 7.8250 5.8308 5.3099 5.4828 4.8207 5.8013 4.6270 4.9503 4.3411 5.8671 6.4611 6.0843 5.7193 5.7375 7.6243 8.0147 4.8700 4.7889 4.7958 2.8308 2.0301 1.3718 1.5561 2.2394 1.5408 1.5059 4.5481 3.4785 1.9310 2.5016 1.4900 1.4236 2.5811 1.1741 1.3493 1.3488 3.4801 3.3472 2.6746 2.8219 1.9531 1.9424 3.3331 3.4771 1.8899 1.8871 1.3179 1.2995 10.3090 10.0166 2.0155 2.1592 1.4872 3.3434 1.3225 1.2964 3.0988 1.6228 1.8429 1.4490 1.6872 1.4914 1.3659 2.3862 8.3533 7.3111 1.2082 1.2074 5.7096 8.1055 6.8745 4.8882 4.1297 3.1459 3.2109 1.0627 1.0614 1.0522 1.0451 1.0855 1.1182 7.3020 5.2472 8.0560 8.4058 7.3335 5.6676 1.0363 1.0364 1.0613 1.0613 1.0907 1.1024 1.1024 1.0997 1.0997 1.1030 1.1031 1.0897 1.0879 1.0900 1.0900 1.0937 1.0937 1.0965 1.0965</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0006 0.0022 0.0026 0.0135 0.0110 0.0120 0.0086 0.0091 0.0216 0.0169 0.0252 0.0297 0.0661 0.1101 0.0770 0.0908 0.0782 0.0856 0.1054 0.0301 0.0347 0.0544 0.2174 0.2246 0.2314 0.3089 0.3592 0.2421 0.3573 0.4172 0.3466 0.4924 0.4348 0.4118 0.4714 0.6152 1.0761 1.6182 1.1317 0.9230 0.8490 0.9027 0.7945 1.0799 0.8712 0.9696 0.9310 1.2685 1.4872 1.5984 1.5858 1.5913 2.2107 2.3375 1.4407 1.5376 1.5402 0.9415 0.6905 0.5159 0.5975 0.8759 0.6320 0.6179 1.8889 1.4736 0.8340 1.2741 0.7595 0.7258 1.3295 0.6190 0.7768 0.7766 2.1497 2.0730 1.7032 1.8313 1.3596 1.3560 2.3672 2.4767 1.4352 1.4366 1.0192 1.0059 8.7284 8.5481 1.7297 1.9140 1.3510 3.0766 1.2429 1.2188 3.0413 1.5941 1.8264 1.4676 1.7370 1.5890 1.4566 2.5966 9.3222 8.1951 1.4014 1.4021 6.7480 9.6381 8.2223 5.8907 5.1434 3.9483 4.0329 1.3535 1.3520 1.3625 1.3537 1.4552 1.5019 10.7413 7.7431 12.1051 12.6339 11.0785 8.6435 5.4997 5.5001 5.7849 5.7870 6.1103 6.1827 6.1839 6.2416 6.2421 6.2860 6.2871 6.3272 6.3283 6.4593 6.4605 6.5237 6.5243 6.5785 6.5793</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.0009 0.8345 0.1052 0.0108 0.0414 0.0288 0.4585 0.2383 0.1490 1.0867 0.8903 1.5937 0.0786 0.7612 1.3753 0.9496 0.1407 0.6229 0.3398 0.2520 1.7661 0.9484 0.0015 2.2376 0.0061 0.0971 5.3097 1.3813 1.0069 1.4896 3.8037 10.8865 0.8524 10.8228 1.7065 0.8160 10.1928 0.0631 0.0559 1.9933 17.6545 0.0585 0.0005 0.0050 9.2563 11.5080 1.2014 0.2998 3.8506 4.2589 4.4144 27.2191 11.2122 115.7862 11.2007 5.5023 6.6586 4.4889 25.7184 0.7686 2.1892 23.3050 53.6371 16.7300 19.8557 138.7514 30.7150 11.6197 12.1787 41.6866 2.0949 49.1146 1.8080 2.8374 69.8258 1.4927 15.6006 22.2983 22.8290 43.0769 43.2090 12.8625 0.3091 181.1493 6.1775 55.6974 1293.6403 302.1101 385.8819 0.3771 14.4136 5.9427 0.4343 9.3701 73.9523 10.9911 352.4386 36.7281 106.5790 84.4028 0.5661 30.9521 5.3903 79.9038 9.9936 20.8876 225.1096 1.8102 343.1639 31.4425 1535.4424 45.5024 443.7403 4.7598 4.0653 26.4140 3.7516 57.3706 175.4074 8.2327 1898.2312 92.9337 18.4427 21.2695 804.5331 4.6386 11.3658 17.3755 23.1393 1.4728 0.6521 0.5762 13.4924 27.9140 23.3868 10.1200 0.1169 5.2284 2.2622 2.2660 11.4508 15.2339 11.7812 10.9177</array>
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</module>
