<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066584</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.5138"
                        y3="-2.6853"
                        z3="-0.1897"/>
                  <atom elementType="S" id="a2" x3="6.3836" y3="1.0333" z3="0.3273"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.0456"
                        y3="-2.9155"
                        z3="-1.7361"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.9628"
                        y3="1.1779"
                        z3="-1.1947"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.7362"
                        y3="-3.4438"
                        z3="0.0083"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.3621"
                        y3="-2.8800"
                        z3="0.6716"/>
                  <atom elementType="O" id="a7" x3="6.4833" y3="2.3472" z3="0.9460"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.0127"
                        y3="-0.1254"
                        z3="0.9417"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.7712"
                        y3="1.8296"
                        z3="0.1791"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.7006"
                        y3="0.4764"
                        z3="-0.5226"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.2374"
                        y3="0.3470"
                        z3="0.6027"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-7.6819"
                        y3="-0.8268"
                        z3="0.0017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9648"
                        y3="0.0415"
                        z3="-0.1600"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3816"
                        y3="1.3912"
                        z3="-0.0746"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9267"
                        y3="-0.9795"
                        z3="-0.0937"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6898"
                        y3="0.6528"
                        z3="0.1391"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7479"
                        y3="1.6800"
                        z3="0.0748"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2800"
                        y3="-0.6744"
                        z3="0.0550"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5986"
                        y3="-0.2472"
                        z3="-0.3090"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.4199"
                        y3="2.4125"
                        z3="-0.1411"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.3435"
                        y3="0.7800"
                        z3="-0.3729"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.0665"
                        y3="2.1074"
                        z3="-0.2893"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.6011"
                        y3="0.0421"
                        z3="0.4519"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.0263"
                        y3="-1.2809"
                        z3="0.3665"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.3836"
                        y3="-1.5650"
                        z3="0.2170"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.5234"
                        y3="1.0834"
                        z3="0.3887"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.3109"
                        y3="-0.5249"
                        z3="0.1532"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.8809"
                        y3="0.7993"
                        z3="0.2392"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.0520"
                        y3="-2.4113"
                        z3="0.4323"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.0632"
                        y3="2.3584"
                        z3="-1.1125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0682"
                        y3="2.7183"
                        z3="0.1329"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0294"
                        y3="-1.4585"
                        z3="0.0939"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.2136"
                        y3="-1.2525"
                        z3="-0.4311"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.7173"
                        y3="3.4571"
                        z3="-0.0778"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.6599"
                        y3="2.9145"
                        z3="-0.3393"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.7223"
                        y3="-2.5964"
                        z3="0.1482"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.1904"
                        y3="2.1164"
                        z3="0.4570"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.7339"
                        y3="-2.7340"
                        z3="-2.4186"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.4036"
                        y3="-2.3141"
                        z3="1.3095"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.5575"
                        y3="-3.3797"
                        z3="0.5146"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.4345"
                        y3="-2.4343"
                        z3="-0.4714"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.5570"
                        y3="1.8961"
                        z3="-1.7350"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.3622"
                        y3="-0.0792"
                        z3="-0.0297"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.9858"
                        y3="-1.7895"
                        z3="-0.0571"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.4676"
                        y3="1.5822"
                        z3="-1.7698"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.1638"
                        y3="2.7952"
                        z3="-1.5581"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.8137"
                        y3="3.1454"
                        z3="-0.9987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 3 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.3384999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N3O7S2/c1-10-5-15(19)17(28-2)9-16(10)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9,22,25H,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,20,22,25,17,19,18,26,24,14,21,16,13,27,23,28,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;s23;s24;s23;s12s25;s9s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s26;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/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-354.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=000066584.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000066584</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 32 16 16 16 16 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 5 6 15 4 7 8 16 38 42 28 30 11 21 23 27 43 44 14 15 19 17 20 18 17 18 31 32 21 33 22 34 22 35 24 26 25 29 27 36 28 37 28 39 40 41 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.632 1.4522 1.4513 1.7577 1.6349 1.4557 1.4546 1.7462 0.9862 0.9861 1.363 1.4259 1.2535 1.3987 1.4055 1.412 1.0113 1.0112 1.4152 1.4043 1.4043 1.4045 1.4044 1.3952 1.3952 1.3916 1.0881 1.0853 1.3953 1.0834 1.3953 1.088 1.3918 1.087 1.3923 1.3925 1.3947 1.4938 1.3949 1.0878 1.3949 1.0875 1.3949 1.0951 1.0955 1.0948 1.0946 1.0947 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 3 3 5 5 6 4 4 4 7 7 8 1 2 28 11 10 27 27 43 14 14 15 13 13 17 1 1 13 2 2 17 14 14 16 15 15 16 13 13 21 14 14 22 10 10 19 20 20 21 11 11 24 23 23 25 24 24 27 23 23 28 12 12 25 9 9 26 24 24 24 39 39 40 9 9 9 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">5 6 15 6 15 15 7 8 16 8 16 16 38 42 30 21 23 43 44 44 15 19 19 17 20 20 13 18 18 17 18 18 16 31 31 16 32 32 21 33 33 22 34 34 19 22 22 21 35 35 24 26 26 25 29 29 27 36 36 28 37 37 25 28 28 26 27 27 39 40 41 40 41 41 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">107.278 108.4063 104.8346 121.133 107.5606 106.5114 106.9523 108.0866 105.2234 120.6533 107.9942 106.9456 115.4404 115.3854 117.0033 109.9891 109.9738 119.8972 120.1048 119.987 119.2634 119.2754 121.4612 119.2787 119.2769 121.4444 122.8268 116.4807 120.6925 119.9605 119.9994 120.0401 120.6828 119.2258 120.0898 120.0425 121.0361 118.9164 120.6905 123.2602 115.9779 120.68 120.5501 118.7699 120.0158 119.9521 120.0321 120.045 119.3891 120.5659 120.6003 119.0325 120.3673 119.8237 121.144 119.0323 119.9965 120.1939 119.8095 119.8107 120.3096 119.8796 119.4034 120.5904 120.0062 119.1064 120.898 119.9956 110.7496 111.7951 110.3302 106.9468 109.2145 107.6809 110.8935 110.3931 108.2531 110.0036 108.6218 108.609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">5 6 15 3 3 5 5 6 6 7 8 16 4 4 7 7 8 8 30 30 28 28 28 21 11 11 10 10 43 43 44 44 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 17 17 1 1 13 13 2 2 18 18 2 2 17 17 13 13 33 33 14 14 34 34 10 10 19 19 11 11 26 26 11 11 24 24 23 23 29 29 23 23 23 25 25 25 24 24 36 36 23 23 37 37 12 12 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">3 3 3 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 28 28 30 30 30 11 21 21 23 23 27 27 27 27 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 25 25 25 25 29 29 29 29 29 29 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">38 38 38 13 18 13 18 13 18 42 42 42 17 18 17 18 17 18 26 27 45 46 47 23 19 22 24 26 25 28 25 28 17 20 17 20 1 18 1 18 21 33 21 33 16 31 16 31 22 34 22 34 16 32 16 32 14 31 14 31 15 32 15 32 10 22 10 22 21 35 21 35 20 35 20 35 25 29 25 29 28 37 28 37 27 36 27 36 39 40 41 39 40 41 12 28 12 28 9 27 9 27 9 26 9 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-52.5256 175.0851 61.6321 70.0258 -109.9998 -176.015 3.9594 -44.7584 135.216 -52.8975 175.7828 61.7888 -90.0013 90.0777 23.9595 -155.9616 155.2106 -24.7105 89.9983 -89.9946 58.8838 -63.2943 177.9488 179.9927 90.0733 -90.0011 89.9952 -89.9952 178.9678 -1.0193 0.1706 -179.8164 -0.0108 179.9893 179.982 -0.0179 179.9899 0.0166 -0.0028 -179.9761 -0.0011 176.8 179.9916 -3.2073 -0.0008 179.5463 179.9991 -0.4538 0.0184 -179.9872 -179.9815 0.0129 -179.9856 0.8284 -0.0106 -179.1966 -179.9141 0.5426 0.0069 -179.5363 179.9198 -0.877 -0.0012 179.202 179.9455 0.0199 2.9207 -177.0048 0.0003 -179.9465 -179.9942 0.059 -179.9451 0.0011 -0.0195 179.9267 -179.9994 0.009 -0.009 179.9993 -179.9995 -0.1014 0.01 179.9081 0.0111 179.9106 -179.9971 -0.0976 51.5652 170.7215 -69.4779 -128.4265 -9.2702 110.5304 179.9987 -0.0141 0.0988 -179.9141 179.994 -0.013 0.0955 -179.9115 -0.005 -179.9979 -179.992 0.0151</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 125929 LenC2= 17937 LenP2D= 53677.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 350 RedAO= T EigKep= 2.55D-04 NBF= 350</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 33 out of a maximum of 245</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00107 0.00136 0.00301 0.00640 0.00909 0.00947 0.01205 0.01530 0.01551 0.01641 0.01662 0.01707 0.01774 0.01899 0.01998 0.02004 0.02012 0.02029 0.02086 0.02090 0.02095 0.02111 0.02134 0.02152 0.02157 0.02166 0.02171 0.02173 0.02186 0.02190 0.02215 0.02244 0.02284 0.02298 0.02606 0.05150 0.07189 0.07336 0.09958 0.10181 0.10408 0.10577 0.11275 0.11760 0.13315 0.13851 0.15678 0.15778 0.15936 0.15992 0.15998 0.16000 0.16006 0.16007 0.16010 0.16017 0.16028 0.16049 0.16088 0.16113 0.16156 0.16214 0.16368 0.16858 0.18124 0.19191 0.20306 0.22402 0.22671 0.23077 0.23569 0.23785 0.24054 0.24618 0.24792 0.24903 0.25003 0.25027 0.25126 0.25140 0.25462 0.25961 0.26323 0.26946 0.27734 0.29007 0.30135 0.30981 0.33000 0.33522 0.34201 0.34231 0.34275 0.34311 0.34391 0.34456 0.35034 0.35056 0.35074 0.35184 0.35251 0.35362 0.35739 0.38993 0.41236 0.41876 0.42091 0.42736 0.42909 0.43408 0.43760 0.43938 0.44840 0.45254 0.45444 0.45738 0.45747 0.45787 0.45946 0.46192 0.46304 0.46498 0.46672 0.46998 0.47281 0.48050 0.49997 0.50241 0.51351 0.52579 0.56454 0.75822 0.92076 0.93597 0.94545</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.03032577D-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">0.00126319 0.00000057</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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</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">0.000064 0.000009 0.006142 0.001263</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">-6.265050e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 5 6 15 4 7 8 16 38 42 28 30 11 21 23 27 43 44 14 15 19 17 20 18 17 18 31 32 21 33 22 34 22 35 24 26 25 29 27 36 28 37 28 39 40 41 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8589 1.6167 1.6195 1.8876 1.8585 1.6174 1.6176 1.8647 1.0017 1.0017 1.4072 1.4658 1.324 1.4259 1.3995 1.3774 1.0186 1.0163 1.4617 1.437 1.4197 1.4259 1.4347 1.3876 1.389 1.4167 1.0958 1.0959 1.4109 1.0923 1.3894 1.0954 1.4369 1.0944 1.4389 1.4358 1.4067 1.5155 1.4216 1.0963 1.3892 1.0938 1.4437 1.1034 1.1035 1.1048 1.1065 1.1065 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 3 3 5 5 6 4 4 4 7 7 8 1 2 28 11 10 27 27 43 14 14 15 13 13 17 1 1 13 2 2 17 14 14 16 15 15 16 13 13 21 14 14 22 10 10 19 20 20 21 11 11 24 23 23 25 24 24 27 23 23 28 12 12 25 9 9 26 24 24 24 39 39 40 9 9 9 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">5 6 15 6 15 15 7 8 16 8 16 16 38 42 30 21 23 43 44 44 15 19 19 17 20 20 13 18 18 17 18 18 16 31 31 16 32 32 21 33 33 22 34 34 19 22 22 21 35 35 24 26 26 25 29 29 27 36 36 28 37 37 25 28 28 26 27 27 39 40 41 40 41 41 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">109.5512 107.6794 95.2023 119.2453 108.7589 113.6678 109.1341 108.0456 95.628 120.9088 109.3558 110.7848 107.2865 107.5148 117.0016 113.1428 116.0723 118.7324 121.373 119.894 115.6632 119.5396 124.7966 120.0752 118.8012 121.1227 121.1272 113.6745 125.1982 118.0175 118.132 123.8495 119.2526 120.5698 120.1717 115.9575 121.7913 122.2401 120.2625 121.4716 118.2619 120.649 118.7302 120.6207 124.7428 115.0899 120.1625 120.5851 121.7144 117.7005 116.0903 123.5158 120.3929 118.3562 121.014 120.6293 121.9161 119.3634 118.7205 120.0638 117.1307 122.8053 123.0677 118.2142 118.718 126.2513 113.1958 120.5528 111.433 110.9213 110.8686 108.8607 106.1039 108.4877 110.8212 110.8198 105.4673 109.6448 110.0093 110.0104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">5 6 15 3 3 5 5 6 6 7 8 16 4 4 7 7 8 8 30 30 28 28 28 21 11 11 10 10 43 43 44 44 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 17 17 1 1 13 13 2 2 18 18 2 2 17 17 13 13 33 33 14 14 34 34 10 10 19 19 11 11 26 26 11 11 24 24 23 23 29 29 23 23 23 25 25 25 24 24 36 36 23 23 37 37 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">3 3 3 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 28 28 30 30 30 11 21 21 23 23 27 27 27 27 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 25 25 25 25 29 29 29 29 29 29 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">38 38 38 13 18 13 18 13 18 42 42 42 17 18 17 18 17 18 26 27 45 46 47 23 19 22 24 26 25 28 25 28 17 20 17 20 1 18 1 18 21 33 21 33 16 31 16 31 22 34 22 34 16 32 16 32 14 31 14 31 15 32 15 32 10 22 10 22 21 35 21 35 20 35 20 35 25 29 25 29 28 37 28 37 27 36 27 36 39 40 41 39 40 41 12 28 12 28 9 27 9 27 9 26 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">71.1904 -59.9065 -176.7848 71.3763 -108.741 -175.9298 3.9528 -40.5157 139.367 77.9767 -55.2491 -169.2738 -97.3839 82.9697 15.1802 -164.4662 150.8791 -28.7673 -0.1758 179.7378 60.9408 -61.025 179.9576 178.3684 -3.1551 177.6472 179.6559 -0.7228 179.8616 -0.0568 0.1308 -179.7876 0.5215 -179.8098 -179.7336 -0.0648 179.3404 -0.5281 -0.3894 179.7421 0.0252 -179.2286 179.7452 0.4915 -0.5282 -179.6452 179.8108 0.6939 0.126 -179.9542 179.7911 -0.289 -179.3842 -0.571 0.4929 179.306 -179.1155 0.0051 0.509 179.6296 179.1517 0.3444 -0.4724 -179.2797 -179.2027 -0.0432 0.0747 179.2342 -0.1462 179.8037 179.9355 -0.1146 179.3417 -0.6101 0.1043 -179.8476 179.502 -0.7538 -0.1319 179.6122 -179.5601 0.3147 0.0455 179.9203 0.1154 -179.8625 -179.6298 0.3923 54.1665 175.6242 -63.7747 -126.0951 -4.6375 115.9636 -179.9309 -0.0129 0.0471 179.9651 179.968 0.0602 0.1006 -179.8072 -0.0745 179.8447 -179.9965</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.5138"
                                 y3="-2.6853"
                                 z3="-0.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="6.3836" y3="1.0333" z3="0.3273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.0456"
                                 y3="-2.9155"
                                 z3="-1.7361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.9628"
                                 y3="1.1779"
                                 z3="-1.1947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.7362"
                                 y3="-3.4438"
                                 z3="0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.3621"
                                 y3="-2.8800"
                                 z3="0.6716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="6.4833" y3="2.3472" z3="0.9460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.0127"
                                 y3="-0.1254"
                                 z3="0.9417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.7712"
                                 y3="1.8296"
                                 z3="0.1791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.7006"
                                 y3="0.4764"
                                 z3="-0.5226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.2374"
                                 y3="0.3470"
                                 z3="0.6027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-7.6819"
                                 y3="-0.8268"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9648"
                                 y3="0.0415"
                                 z3="-0.1600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3816"
                                 y3="1.3912"
                                 z3="-0.0746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9267"
                                 y3="-0.9795"
                                 z3="-0.0937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.6898"
                                 y3="0.6528"
                                 z3="0.1391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7479"
                                 y3="1.6800"
                                 z3="0.0748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.2800"
                                 y3="-0.6744"
                                 z3="0.0550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.5986"
                                 y3="-0.2472"
                                 z3="-0.3090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.4199"
                                 y3="2.4125"
                                 z3="-0.1411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.3435"
                                 y3="0.7800"
                                 z3="-0.3729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.0665"
                                 y3="2.1074"
                                 z3="-0.2893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.6011"
                                 y3="0.0421"
                                 z3="0.4519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.0263"
                                 y3="-1.2809"
                                 z3="0.3665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.3836"
                                 y3="-1.5650"
                                 z3="0.2170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.5234"
                                 y3="1.0834"
                                 z3="0.3887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.3109"
                                 y3="-0.5249"
                                 z3="0.1532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.8809"
                                 y3="0.7993"
                                 z3="0.2392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.0520"
                                 y3="-2.4113"
                                 z3="0.4323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.0632"
                                 y3="2.3584"
                                 z3="-1.1125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0682"
                                 y3="2.7183"
                                 z3="0.1329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0294"
                                 y3="-1.4585"
                                 z3="0.0939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.2136"
                                 y3="-1.2525"
                                 z3="-0.4311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.7173"
                                 y3="3.4571"
                                 z3="-0.0778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.6599"
                                 y3="2.9145"
                                 z3="-0.3393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.7223"
                                 y3="-2.5964"
                                 z3="0.1482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.1904"
                                 y3="2.1164"
                                 z3="0.4570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.7339"
                                 y3="-2.7340"
                                 z3="-2.4186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.4036"
                                 y3="-2.3141"
                                 z3="1.3095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.5575"
                                 y3="-3.3797"
                                 z3="0.5146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.4345"
                                 y3="-2.4343"
                                 z3="-0.4714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.5570"
                                 y3="1.8961"
                                 z3="-1.7350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.3622"
                                 y3="-0.0792"
                                 z3="-0.0297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.9858"
                                 y3="-1.7895"
                                 z3="-0.0571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.4676"
                                 y3="1.5822"
                                 z3="-1.7698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.1638"
                                 y3="2.7952"
                                 z3="-1.5581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.8137"
                                 y3="3.1454"
                                 z3="-0.9987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 3 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.3384999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N3O7S2/c1-10-5-15(19)17(28-2)9-16(10)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9,22,25H,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,20,22,25,17,19,18,26,24,14,21,16,13,27,23,28,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;s23;s24;s23;s12s25;s9s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s26;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.391718 0.000000 1.632041 6.218431 0.000000 5.977285 1.634890 6.420895 0.000000 1.452167 5.211038 2.485993 5.763529 0.000000 1.451261 6.375572 2.503088 7.163621 2.528673 0.000000 6.509439 1.455700 7.388021 2.485916 6.477771 7.322951 0.000000 5.298420 1.454593 6.295026 2.503055 4.755888 6.292063 2.528643 0.000000 10.331097 13.179712 10.194112 13.817916 11.757694 9.411347 13.286753 13.942722 0.000000 5.279047 8.147807 5.197267 8.717702 6.723735 4.698049 8.522494 8.855955 5.294763 0.000000 5.691805 8.652658 5.870092 9.410883 7.099815 4.834736 8.953729 9.268357 4.788829 1.253475 0.000000 10.365469 14.191697 10.099845 14.829613 11.714168 9.298297 14.547126 14.741331 2.813771 6.144035 5.601927 0.000000 2.781676 4.554879 3.351786 5.228959 3.913247 3.096767 5.191949 5.169419 8.923564 3.708878 4.281767 9.687049 0.000000 4.080267 4.038022 4.628298 4.720965 5.021856 4.454138 4.333532 4.977954 9.166805 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4.495112 6.768184 4.606825 7.363131 5.884705 4.170809 7.127469 7.527390 6.536183 1.398679 2.173969 7.521585 2.432891 2.808686 3.723976 5.060873 4.213074 4.865710 1.395269 2.414201 0.000000 5.382302 6.437363 5.589239 7.017312 6.661162 5.241762 6.539021 7.399355 6.859352 2.416036 3.033583 8.290471 2.808595 2.432843 4.212832 4.865623 3.723969 5.060685 2.414055 1.395257 1.391790 0.000000 6.726244 10.034552 6.739433 10.751619 8.135370 5.763705 10.356290 10.626416 3.649536 2.179488 1.405483 4.196498 5.599434 6.155483 6.629745 8.319244 7.538748 7.923550 4.277867 5.583985 3.440458 4.273889 0.000000 6.712273 10.664102 6.630295 11.368525 8.066155 5.628949 11.133311 11.114205 4.152686 3.047537 2.430229 3.701715 6.157859 6.956714 6.974728 8.930919 8.324074 8.334236 4.786913 6.599997 4.284511 5.353659 1.392271 0.000000 7.986827 12.051155 7.799453 12.725957 9.313656 6.887696 12.516392 12.500636 3.667449 4.275373 3.701768 2.423526 7.531398 8.313993 8.336692 10.314945 9.691983 9.705904 6.148170 7.889002 5.590136 6.591392 2.411484 1.394750 0.000000 8.003739 10.907288 7.978580 11.595209 9.426624 7.101245 11.093026 11.612433 2.377678 3.027725 2.411198 3.711436 6.594192 6.927367 7.745467 9.226634 8.298727 8.983377 5.337805 6.113101 4.259536 4.751362 1.392457 2.416095 2.789883 0.000000 9.091768 12.790959 8.894690 13.450185 10.463517 8.043020 13.136554 13.352889 2.399212 4.765939 4.189948 1.411997 8.300971 8.904094 9.252074 11.063570 10.297922 10.592410 6.930508 8.275276 6.131020 6.913468 2.784551 2.415870 1.394906 2.416039 0.000000 9.099307 12.267048 8.973904 12.929039 10.514077 8.135433 12.480745 12.945791 1.362998 4.261398 3.689417 2.438075 7.892315 8.289615 8.991594 10.572189 9.670390 10.268866 6.586320 7.486570 5.571161 6.112447 2.411655 2.789799 2.416136 1.394944 1.394920 0.000000 5.607146 10.045240 5.562527 10.762235 6.879353 4.445360 10.669075 10.333587 5.646396 3.328202 2.881116 4.912436 5.615633 6.651313 6.170217 8.331275 7.943877 7.544362 4.308101 6.602706 4.262478 5.537544 2.514173 1.493785 2.489766 3.792077 3.775822 4.283447 0.000000 10.863213 13.588427 10.543867 14.075831 12.310514 10.080155 13.702015 14.440220 1.425877 5.713789 5.502362 3.430704 9.369102 9.550757 10.581948 11.941884 10.897238 11.799539 8.132524 8.538708 6.942098 7.181454 4.449576 4.965351 4.470089 3.214002 3.237495 2.378176 6.420761 0.000000 5.631973 2.870208 6.270867 3.537522 6.172295 6.241325 2.575181 4.172633 10.875868 6.223733 6.753101 12.273948 3.416920 2.156124 3.876609 2.157015 1.088134 3.400197 4.585585 2.679941 4.845197 4.070019 8.129082 9.031561 10.377392 8.749510 10.874028 10.133038 8.780643 11.206633 0.000000 2.813132 2.845593 3.791413 3.514133 2.370888 3.975360 4.162121 2.535626 12.250429 7.029709 7.505004 12.727321 3.421438 3.893588 2.164713 2.138915 3.390102 1.085323 4.611026 5.297958 5.839250 6.123141 8.767297 9.061543 10.414272 9.889598 11.378819 11.142415 8.144407 12.737939 4.286150 0.000000 2.720682 6.623364 2.797288 7.213988 4.171760 2.276786 7.359578 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6.208311 5.671175 7.777445 7.437625 6.995205 3.988085 6.250131 4.080188 5.311047 2.778698 2.142407 3.261151 4.109067 4.450310 4.788571 1.095149 7.029240 8.282127 7.580186 3.317592 7.225868 5.753024 3.527333 4.852704 6.361521 0.000000 6.151334 10.878195 6.056060 11.591813 7.311533 4.947405 11.567245 11.068063 6.130027 4.403790 3.954582 4.877606 6.531117 7.640782 6.940882 9.188036 8.897351 8.303992 5.269159 7.665118 5.331093 6.624794 3.422652 2.155613 2.591591 4.568159 3.982676 4.789371 1.095492 6.918322 9.771520 8.809248 4.431763 8.655420 6.981560 2.331130 5.532720 6.971535 1.760356 0.000000 4.962663 9.508999 4.679991 10.093582 6.271104 3.989896 10.217579 9.827383 6.116450 3.002233 2.988004 5.508456 5.057707 6.163337 5.567905 7.788360 7.446333 6.961239 3.742923 6.201368 3.835845 5.187986 2.888944 2.136875 3.150677 4.180609 4.366052 4.778995 1.094764 6.693717 8.318628 7.548613 2.900122 7.218099 5.637049 3.349598 4.965278 5.531163 1.785219 1.768363 0.000000 6.302749 2.242225 6.595773 0.986108 6.285741 7.455859 2.719685 3.385092 13.465107 8.466016 9.230711 14.600568 5.196967 4.521705 4.913453 2.923095 3.348599 3.872506 6.490743 5.403423 7.121650 6.652916 10.554944 11.247927 12.584413 11.311315 13.229111 12.641273 10.750989 13.642253 3.218569 4.114824 7.200872 5.348432 7.420833 13.210231 10.970871 6.043280 10.357949 11.627462 10.059628 0.000000 11.185023 14.792016 10.921479 15.420543 12.557598 10.143881 15.074093 15.405626 2.493671 6.702877 6.172095 1.011286 10.328527 10.844046 11.324924 13.073600 12.237656 12.656487 8.966726 10.095071 8.071899 8.711578 4.786933 4.516756 3.337742 4.032751 2.107115 2.645925 5.818106 2.966774 12.742342 13.463012 8.664993 10.681950 8.269433 3.651988 4.739351 11.656682 6.503318 5.854460 6.393686 15.145705 0.000000 10.538579 14.649083 10.233079 15.282678 11.838339 9.439461 15.082220 15.123552 3.824778 6.697368 6.167988 1.011239 10.118181 10.844360 10.942582 12.910235 12.236607 12.316893 8.725484 10.301993 8.068879 8.948703 4.779062 4.014443 2.626209 4.521118 2.109201 3.349669 4.996852 4.378371 12.870714 13.020284 8.225473 11.030747 8.710687 2.411777 5.470413 11.017292 5.770941 4.739770 5.603958 15.096093 1.751443 0.000000 10.969805 14.019802 10.522900 14.447513 12.407556 10.189959 14.233355 14.830618 2.084320 6.003048 5.874476 2.997902 9.692027 9.995845 10.835732 12.341396 11.366598 12.100754 8.399061 9.073573 7.303948 7.696127 4.717805 4.960208 4.265595 3.684595 3.078271 2.677056 6.347819 1.094563 11.746730 12.995932 8.296293 9.525781 7.082805 4.917875 3.998005 11.095996 7.092767 6.717724 6.568882 14.028156 2.566809 3.817098 0.000000 10.354185 12.810007 10.001901 13.230848 11.806300 9.686002 12.900402 13.725854 2.078264 5.135100 5.106795 4.225694 8.695498 8.786117 9.951383 11.192453 10.107019 11.122642 7.519741 7.724432 6.272290 6.395276 4.264633 4.988746 4.771901 3.067768 3.738081 2.700729 6.383779 1.094657 10.371076 12.087630 7.637096 8.046188 5.638495 5.672366 2.900983 10.511022 6.961837 7.015574 6.514312 12.753761 3.928250 5.156759 1.793343 0.000000 11.887338 14.414665 11.596726 14.908200 13.335359 11.103632 14.450716 15.306385 2.050695 6.687318 6.441323 4.098359 10.293526 10.386304 11.540798 12.800201 11.703435 12.726301 9.096824 9.302257 7.860702 7.979865 5.429614 5.983335 5.437939 4.123445 4.129937 3.282118 7.456438 1.093421 11.943303 13.687034 9.170673 9.580458 7.187835 6.217524 4.038094 12.158755 8.025155 7.936135 7.768326 14.443681 3.411431 5.026874 1.777069 1.777003 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3185114 0.0520107 0.0460779</array>
                  </module>
               </module>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.5200 4.5241 -7.2830</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.4044</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-203.6351 -187.2715 -190.8064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.4442 -14.1730 -4.2557</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7308 6.6328 3.0979 16.4442 -14.1730 -4.2557</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1002.2730 125.5834 -16.2768 -154.8817 -11.8969 -237.6879 -24.1680 6.4812 -42.0596 9.9059</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24343.7007 -3760.7361 -541.0189 375.0999 -183.1549 208.6313 -42.6885 -150.3281 18.2315 -4434.8340 -4152.0242 -691.1325 -382.4483 -140.1294 -53.1279</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.360582"
                                 y3="-2.507412"
                                 z3="0.406138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.489009"
                                 y3="1.20047"
                                 z3="0.125164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.820788"
                                 y3="-2.752756"
                                 z3="-1.355633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.813661"
                                 y3="0.77818"
                                 z3="-1.655395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.689853"
                                 y3="-3.382148"
                                 z3="0.691503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.061458"
                                 y3="-2.710934"
                                 z3="1.351454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.723743"
                                 y3="2.785527"
                                 z3="0.345408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.252873"
                                 y3="0.111547"
                                 z3="1.045735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.986557"
                                 y3="1.427898"
                                 z3="-0.262605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.839797"
                                 y3="1.073302"
                                 z3="-0.251992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.26563"
                                 y3="-0.177371"
                                 z3="-0.165755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-7.808409"
                                 y3="-1.086413"
                                 z3="-0.097978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.870315"
                                 y3="0.325909"
                                 z3="0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.388142"
                                 y3="1.684876"
                                 z3="-0.146251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.859297"
                                 y3="-0.70067"
                                 z3="0.18232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.658623"
                                 y3="0.849153"
                                 z3="0.065631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.794058"
                                 y3="1.921064"
                                 z3="-0.115739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.230863"
                                 y3="-0.493037"
                                 z3="0.215503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.468717"
                                 y3="0.103037"
                                 z3="-0.037109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.458867"
                                 y3="2.76284"
                                 z3="-0.327191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.418792"
                                 y3="1.185227"
                                 z3="-0.215724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.091079"
                                 y3="2.520925"
                                 z3="-0.359692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.653704"
                                 y3="-0.355473"
                                 z3="-0.159771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.116884"
                                 y3="-1.715058"
                                 z3="-0.073805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.50395"
                                 y3="-1.948308"
                                 z3="-0.053475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.592408"
                                 y3="0.728917"
                                 z3="-0.22561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.445854"
                                 y3="-0.885392"
                                 z3="-0.117551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.957129"
                                 y3="0.470181"
                                 z3="-0.205631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.138612"
                                 y3="-2.870829"
                                 z3="-0.012394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.582954"
                                 y3="2.834521"
                                 z3="-0.347618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.190825"
                                 y3="2.937196"
                                 z3="-0.219292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.936068"
                                 y3="-1.317706"
                                 z3="0.368851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.046993"
                                 y3="-0.897493"
                                 z3="0.081811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.848237"
                                 y3="3.780704"
                                 z3="-0.437934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.63327"
                                 y3="3.330274"
                                 z3="-0.493562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.875043"
                                 y3="-2.977716"
                                 z3="0.013998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.18197"
                                 y3="1.740795"
                                 z3="-0.288372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.456553"
                                 y3="-3.683024"
                                 z3="-1.428544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.412058"
                                 y3="-2.740954"
                                 z3="0.807835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.668429"
                                 y3="-3.828436"
                                 z3="0.128673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.544012"
                                 y3="-2.932968"
                                 z3="-0.941517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.806897"
                                 y3="0.73938"
                                 z3="-1.779773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.423663"
                                 y3="-0.275991"
                                 z3="-0.14517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.204599"
                                 y3="-2.020065"
                                 z3="-0.03379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.992387"
                                 y3="3.019487"
                                 z3="-1.26482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.992412"
                                 y3="3.128585"
                                 z3="0.540651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.520978"
                                 y3="3.407159"
                                 z3="-0.382245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 3 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.3384999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N3O7S2/c1-10-5-15(19)17(28-2)9-16(10)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9,22,25H,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,20,22,25,17,19,18,26,24,14,21,16,13,27,23,28,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;s23;s24;s23;s12s25;s9s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s26;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.556190 0.000000 1.858873 6.293889 0.000000 5.905502 1.858525 6.122592 0.000000 1.616651 5.399667 2.842588 5.707402 0.000000 1.619496 6.801557 2.811877 7.369050 2.791868 0.000000 6.859743 1.617410 7.589801 2.835620 6.882187 7.955168 0.000000 5.585924 1.617619 6.593811 2.816631 5.002649 6.811276 2.814357 0.000000 10.163803 13.483063 9.810296 13.885533 11.748728 9.192696 13.790764 14.359871 0.000000 5.558581 8.338310 5.408939 8.771486 7.163675 5.030781 8.753446 9.235026 5.158973 0.000000 5.211333 8.867174 4.974659 9.250169 6.817131 4.448638 9.478865 9.599639 4.987326 1.323991 0.000000 10.280163 14.480877 9.852910 14.822523 11.751754 9.133152 15.045663 15.152076 2.650340 6.349207 5.617237 0.000000 2.903873 4.702413 3.364547 5.232949 4.187799 3.420715 5.452003 5.487262 8.929047 3.793068 4.169776 9.781722 0.000000 4.228614 4.138288 4.634337 4.762859 5.298209 4.829737 4.500066 5.249933 9.378943 4.273251 5.012578 10.566553 1.461685 0.000000 1.887625 4.097854 2.766741 4.604475 2.852966 2.939432 5.207122 4.550680 10.083135 5.041536 5.163320 10.678357 1.436992 2.453727 0.000000 4.082091 1.864747 4.800733 2.758833 4.385674 5.221796 2.844740 2.869634 11.664172 6.510037 7.003754 12.617451 2.837721 2.428664 2.377633 0.000000 4.683867 2.800009 5.222616 3.576972 5.365310 5.574510 3.089176 4.072686 10.792889 5.698910 6.412936 11.985928 2.501770 1.425943 2.799305 1.389014 0.000000 2.755359 2.824066 3.658314 3.433234 2.977622 4.031697 4.120717 3.191762 11.390746 6.286881 6.515322 12.057962 2.507790 2.875724 1.387590 1.416655 2.475561 0.000000 3.254238 6.121651 3.423763 6.582779 4.801366 3.193412 6.816702 6.870036 7.575435 2.513329 2.751696 8.362374 1.419710 2.489643 2.531594 4.257060 3.790686 3.817442 0.000000 5.396890 5.286583 5.622319 5.863175 6.616337 5.739162 5.307714 6.518035 8.550522 3.706936 4.747923 10.037514 2.493073 1.434677 3.770505 3.748992 2.491268 4.310361 2.852910 0.000000 4.663391 6.916224 4.671490 7.385575 6.210068 4.452781 7.341093 7.848472 6.572414 1.425867 2.295643 7.731795 2.454641 2.851904 3.802751 5.096297 4.277798 4.962038 1.410925 2.454973 0.000000 5.569678 6.550741 5.638750 7.064639 6.993030 5.589455 6.675284 7.685806 7.162197 2.415676 3.587825 8.688112 2.848445 2.453780 4.281995 4.882436 3.759176 5.152924 2.468371 1.389397 1.436936 0.000000 6.412700 10.265319 6.094843 10.634274 7.988320 5.483133 10.854146 10.982930 3.781389 2.310879 1.399466 4.218966 5.568196 6.377077 6.531107 8.402184 7.788049 7.894691 4.149654 5.990849 3.583509 4.726206 0.000000 6.543373 11.001130 6.162455 11.322300 8.019354 5.462450 11.745220 11.569841 4.260146 3.604418 2.408335 3.744748 6.325950 7.340311 7.054196 9.143530 8.706672 8.441677 4.933006 7.155751 4.701880 5.977644 1.438888 0.000000 7.897765 12.400717 7.482950 12.717052 9.334715 6.757218 13.118109 12.968723 3.693322 4.753478 3.692633 2.460767 7.717174 8.688714 8.459084 10.541245 10.071190 9.846662 6.315143 8.411340 5.975299 7.167437 2.443734 1.406688 0.000000 7.695259 11.096991 7.384314 11.495439 9.291814 6.803375 11.515684 11.929298 2.494372 2.774197 2.497766 3.695183 6.479229 7.046151 7.598555 9.256395 8.471487 8.918401 5.103160 6.384754 4.198498 5.016405 1.435759 2.494430 2.833386 0.000000 8.969867 13.104213 8.564886 13.451660 10.470001 7.864497 13.679483 13.784129 2.380065 5.007027 4.240034 1.377443 8.404754 9.200358 9.311814 11.240622 10.617532 10.689114 6.985324 8.708510 6.373584 7.375168 2.842305 2.472723 1.421647 2.460270 0.000000 8.855769 12.471933 8.497401 12.856506 10.426388 7.861589 12.902287 13.273985 1.407192 4.161530 3.748077 2.421118 7.831492 8.433420 8.902290 10.625977 9.858945 10.242086 6.438532 7.763250 5.584315 6.388279 2.447361 2.859922 2.465282 1.389175 1.443672 0.000000 5.527058 10.453969 5.139444 10.726716 6.883666 4.418850 11.374903 10.862649 5.774802 4.159386 2.835548 4.999847 5.942108 7.163615 6.381411 8.639514 8.428215 7.746934 4.675179 7.278332 4.887775 6.294642 2.571781 1.515452 2.539204 3.888079 3.858869 4.375355 0.000000 10.444675 13.182180 10.141826 13.616465 12.052275 9.595622 13.324822 14.169902 1.465848 5.060492 5.267243 4.115553 8.824523 9.046702 10.096263 11.423026 10.419719 11.328212 7.568586 8.042167 6.382356 6.681407 4.334957 5.182195 4.911845 2.900125 3.729541 2.449881 6.672847 0.000000 5.777951 2.901124 6.267687 3.688226 6.404267 6.645416 2.599532 4.354391 11.278906 6.312176 7.168626 12.656452 3.500281 2.196202 3.894654 2.158690 1.095752 3.457911 4.681852 2.739642 4.931326 4.123217 8.507752 9.522744 10.857454 9.056584 11.303162 10.443530 9.353962 10.775033 0.000000 2.837238 2.968538 3.839034 3.466362 2.432915 4.233107 4.475808 2.805088 12.250962 7.212122 7.310993 12.755121 3.497981 3.971493 2.174513 2.205492 3.468234 1.095860 4.705374 5.406131 5.939775 6.224129 8.659648 9.072473 10.467568 9.763909 11.400510 11.053882 8.231524 12.265488 4.359529 0.000000 2.837204 6.775168 2.941870 7.184258 4.451480 2.435098 7.629752 7.339756 7.415989 2.748714 2.434766 7.859730 2.197226 3.493082 2.820975 4.931345 4.692951 4.205500 1.092269 3.944452 2.154809 3.447093 3.747973 4.246233 5.651148 4.925825 6.495917 6.164628 3.748467 7.620271 5.653923 4.915489 0.000000 6.365168 5.339611 6.597653 5.928979 7.481553 6.779550 5.037317 6.698811 9.144399 4.578885 5.715272 10.819206 3.482595 2.183820 4.635695 4.092168 2.710773 4.936471 3.948287 1.095409 3.453303 2.163509 6.888881 8.119030 9.328668 7.130245 9.521924 8.481584 8.324219 8.484599 2.499405 6.014930 5.039855 0.000000 6.622023 7.459608 6.615801 7.957376 8.071579 6.540060 7.424707 8.655685 6.636010 2.570600 3.882735 8.434822 3.941880 3.457874 5.376184 5.871353 4.661530 6.227381 3.440608 2.174097 2.173574 1.094371 4.776941 6.145497 7.195876 4.744853 7.190226 6.050331 6.705366 5.972086 4.847848 7.305136 4.320628 2.522669 0.000000 8.258358 13.051413 7.819995 13.337797 9.597386 7.069300 13.858363 13.525909 4.552077 5.724047 4.571882 2.706930 8.420492 9.489240 9.027844 11.207395 10.840036 10.408822 7.052442 9.319690 6.866844 8.122149 3.441033 2.166365 1.096332 3.929592 2.172775 3.455860 2.738646 5.866344 11.677427 10.943568 6.277136 10.272757 8.217332 0.000000 7.831640 10.692649 7.573913 11.122017 9.443003 7.071100 10.973956 11.627120 2.822106 2.435702 2.714176 4.602219 6.222186 6.571887 7.467378 8.892492 7.979932 8.718925 4.937031 5.732811 3.804660 4.344264 2.165628 3.463119 3.925849 1.093753 3.471485 2.184605 4.736226 2.639029 8.458123 9.639761 4.998172 6.367652 3.893817 5.022178 0.000000 2.359107 7.182487 1.001689 6.975127 3.093987 2.971438 8.528326 7.356503 9.938161 5.905322 5.266772 9.713512 4.276141 5.597007 3.668379 5.746863 6.212341 4.536045 4.152850 6.539277 5.356091 6.441735 6.228732 6.063943 7.304016 7.583021 8.484897 8.585297 4.876544 10.405790 7.264010 4.575191 3.468028 7.539360 7.377527 7.505378 7.906374 0.000000 4.795205 9.758578 4.753706 10.176723 6.136610 3.515926 10.687315 10.079893 6.281021 3.999908 2.746139 5.716521 5.328779 6.598498 5.686933 7.964562 7.816858 7.037925 4.135345 6.823788 4.520584 5.942742 2.858053 2.176278 3.306046 4.226339 4.535522 4.889380 1.103414 7.058142 8.768947 7.497552 3.157909 7.888858 6.458911 3.560689 4.941694 4.566731 0.000000 6.178273 11.334172 5.787207 11.587839 7.393258 5.011570 12.320257 11.646429 6.228332 5.245554 3.922347 4.970865 6.924785 8.194770 7.238577 9.551105 9.423651 8.575036 5.709635 8.363127 5.984610 7.395051 3.484952 2.169902 2.633855 4.663552 4.054161 4.881395 1.103457 7.288093 10.376065 8.966539 4.732545 9.415607 7.800416 2.367704 5.608385 5.358312 1.795090 0.000000 5.104146 9.990925 4.388103 10.091991 6.459845 4.278601 10.965795 10.449746 6.262131 4.125720 2.876216 5.642269 5.567250 6.803167 5.953311 8.197361 8.025875 7.293209 4.371706 6.988753 4.690721 6.084996 2.913078 2.170289 3.243363 4.256507 4.482840 4.875687 1.104843 7.066095 8.963173 7.763873 3.450169 8.038584 6.563521 3.465657 4.995355 4.099305 1.764798 1.792060 0.000000 6.706879 2.361825 6.943227 1.001746 6.328053 8.198183 3.142664 2.946967 14.886979 9.772631 10.242133 15.811380 6.211597 5.738054 5.513828 3.650918 4.502029 4.276447 7.569062 6.819228 8.384927 8.045147 11.626198 12.292728 13.688770 12.496332 14.441045 13.856364 11.660249 14.611931 4.510153 4.133987 8.146224 6.823182 8.922080 14.290903 12.122708 7.746476 11.101148 12.497609 11.014996 0.000000 11.026473 14.988022 10.608881 15.348228 12.533376 9.906379 15.461483 15.726481 2.232107 6.721555 6.158857 1.018601 10.312591 10.988181 11.295698 13.132272 12.413727 12.661525 8.901110 10.340794 8.137450 8.964908 4.770644 4.541404 3.365974 3.961669 2.069749 2.577638 5.889192 3.620010 13.017502 13.410138 8.496457 11.047824 8.591667 3.717541 4.698925 10.529653 6.566861 5.941978 6.501076 16.344234 0.000000 10.585560 15.043245 10.138663 15.362549 11.994137 9.394467 15.687348 15.641054 3.663936 7.080059 6.219669 1.016264 10.344500 11.222540 11.144384 13.179710 12.629607 12.531348 8.929388 10.786326 8.421745 9.462825 4.847410 4.099274 2.701674 4.543305 2.094680 3.358865 5.136972 5.127886 13.351231 13.165582 8.328403 11.613430 9.282378 2.519168 5.512751 9.901951 5.897588 4.886045 5.805136 16.341083 1.761303 0.000000 10.154349 12.689607 9.714564 13.006571 11.770893 9.457238 12.819811 13.756151 2.127431 4.696538 5.031557 4.638736 8.407075 8.559536 9.710103 10.951003 9.914708 10.910730 7.194361 7.514400 5.960711 6.170606 4.252167 5.229908 5.136625 2.878647 4.095111 2.760812 6.663964 1.106454 10.237076 11.870605 7.323268 7.920769 5.423243 6.133155 2.422007 10.021835 7.092062 7.364554 6.886766 13.995868 4.245573 5.639716 0.000000 10.077453 12.636302 9.961534 13.203883 11.668704 9.193175 12.722280 13.593939 2.127412 4.700711 5.031625 4.633778 8.364751 8.531695 9.651132 10.902568 9.882507 10.850678 7.157788 7.510558 5.950965 6.179703 4.254269 5.230300 5.134825 2.881939 4.092780 2.761393 6.666558 1.106452 10.213347 11.799606 7.272843 7.928346 5.461746 6.130094 2.427126 10.284105 6.880539 7.346479 7.129566 14.195549 4.239395 5.633147 1.808764 0.000000 11.543350 14.191782 11.232125 14.629228 13.150299 10.681525 14.276834 15.204172 2.053629 6.143263 6.365093 4.511719 9.891265 10.060448 11.177795 12.453380 11.415321 12.396556 8.652836 9.003099 7.443505 7.663506 5.400250 6.157929 5.732148 3.971654 4.433051 3.332064 7.665184 1.099546 11.722361 13.344156 8.718919 9.376824 6.889036 6.605508 3.732902 11.487450 8.081872 8.213221 8.079616 15.620944 3.799557 5.481196 1.807157 1.807168 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2960122 0.0513273 0.0448184</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= 318 318 318 318 318 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 125929 LenC2= 17808 LenP2D= 52837.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 350 RedAO= T EigKep= 2.76D-04 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="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= 316 316 316 316 316 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2179.53043006957</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2179.80046836063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270038291065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2179.20365269958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.596815661051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2178.47862406819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.725028631393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.35198552083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.873361452637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.04492490187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.307060618961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2179.69351582073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.351409081140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.59455292412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.901037103395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61237752107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017824596949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61542922974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003051708674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61655433235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001125102603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61666796294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113630591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61671918501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051222076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61672865457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009469555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61673156881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002914237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668687220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044696611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668509402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001778175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668775919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002665167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668784849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668797352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668799018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668799038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668799049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.61668799050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-2180.61668799</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">2.176630346407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.153547101413e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.973558113590e+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">Keep J ints in memory in canonical form, NReq=1908558669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      391044 IEndB=      391044 NGot=  4160749568 MDV=  2273812500</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2273812500 LenY=  2273689559</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=  61425 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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.95859105e+00 1.77992790e+00 -2.86535223e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">16 16 8 8 8 8 8 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015336707 0.078200394 -0.024925537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064015692 -0.012730256 -0.033989056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038068003 -0.008386668 -0.079330714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031390387 -0.005925640 -0.081160517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.143104694 -0.091621871 0.023113668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.137213129 -0.033652596 0.090883151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011101676 0.153307750 0.070545628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076052962 -0.128397214 0.058933817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028831872 0.019646217 0.025210880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015723308 0.004475183 -0.035942911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012612442 -0.005085561 0.037540888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012182420 0.007267408 -0.000837980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019096326 -0.014926955 -0.001750242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010422980 0.007946747 0.003413795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041533218 0.040139204 -0.002971985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053577755 0.011021237 -0.011507919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016229022 0.003360380 -0.000520650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005198924 -0.020531547 -0.003013659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022754413 0.001063145 -0.009435080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018847893 0.012599187 -0.002372081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032634205 -0.012063394 -0.006666512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012865710 0.029591323 0.000701335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027680976 0.002518735 0.006638293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779207 -0.021671841 0.002257355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005056787 -0.000564598 0.001611032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001070720 0.006433063 0.000904534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042351876 -0.018635383 -0.004973883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026441383 -0.001746575 -0.000420054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269680 -0.005563403 0.001820570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004106572 0.007561906 -0.014522994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502365 0.005342232 0.002488167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701456 -0.007680401 0.002182195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001951942 -0.007291362 0.003085009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003394561 0.004023276 0.001129007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004777954 0.002899387 -0.000288629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000542444 -0.005061879 -0.000052120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110713 0.005361650 0.000802586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004142696 -0.001961013 -0.004487313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007764441 -0.000072782 0.002853542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002756472 -0.003586655 -0.000800451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007547072 -0.002366147 -0.003734854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483981 0.005777721 -0.002837122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003129535 0.002336417 0.002444780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001810314 -0.002180448 0.000076847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001777821 -0.005627534 -0.008597619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006647411 0.002662714 -0.006534561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511452 0.003796449 0.003037362</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.153307750</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033872558</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">-2180.83081523847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082530574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010067271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082343773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001868016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082544989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002012165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082552458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082553719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082554138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082554179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082554178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83082554184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-2180.83082554</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">2.172440757951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.133605655857e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.878296333791e+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">Keep J ints in memory in canonical form, NReq=1908558669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      391044 IEndB=      391044 NGot=  4160749568 MDV=  2273812500</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2273812500 LenY=  2273689559</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=  61425 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"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="350">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
                     <array dataType="xsd:string" dictRef="x:label" size="350">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="350">-88.327167 -88.326526 -18.818206 -18.808291 -18.806536 -18.790298 -18.790212 -18.789719 -18.789656 -14.043124 -14.040537 -14.033492 -9.985698 -9.984487 -9.984204 -9.982415 -9.969524 -9.964742 -9.962862 -9.958078 -9.957795 -9.956091 -9.942374 -9.936576 -9.935589 -9.930589 -9.923013 -9.921348 -9.921166 -9.893978 -7.917469 -7.916998 -5.937026 -5.936574 -5.936186 -5.935624 -5.934629 -5.934194 -1.009676 -1.008899 -0.992852 -0.939876 -0.924238 -0.922248 -0.905897 -0.905616 -0.875337 -0.843818 -0.804480 -0.786041 -0.759081 -0.743759 -0.720076 -0.704599 -0.696946 -0.671275 -0.666643 -0.661866 -0.634029 -0.609794 -0.600669 -0.582678 -0.564019 -0.558941 -0.534764 -0.511187 -0.508595 -0.501205 -0.492679 -0.485059 -0.481534 -0.478485 -0.463550 -0.459432 -0.448847 -0.444655 -0.433337 -0.428584 -0.422061 -0.419285 -0.411569 -0.407873 -0.402453 -0.397574 -0.396293 -0.388638 -0.385627 -0.376938 -0.372068 -0.369037 -0.367206 -0.361425 -0.359629 -0.339959 -0.335439 -0.328011 -0.327436 -0.320813 -0.306631 -0.303407 -0.301183 -0.291106 -0.289946 -0.285775 -0.279588 -0.278427 -0.273750 -0.266583 -0.263317 -0.261057 -0.252530 -0.251407 -0.250830 -0.233644 -0.222750 -0.189179 -0.185046 -0.135677 -0.129363 -0.118788 -0.102181 -0.084488 -0.070420 -0.045189 -0.038773 -0.032581 -0.019593 -0.009027 -0.001068 0.006537 0.013272 0.013446 0.034696 0.043181 0.047026 0.053557 0.074591 0.085928 0.094253 0.098134 0.099939 0.105301 0.106925 0.110078 0.125689 0.132021 0.140373 0.145896 0.149201 0.151775 0.154356 0.162933 0.167062 0.168728 0.174462 0.175834 0.183402 0.197814 0.206827 0.211632 0.213567 0.224710 0.225735 0.234706 0.238783 0.244305 0.244631 0.258009 0.263173 0.270342 0.276335 0.279449 0.281070 0.287683 0.288725 0.290807 0.302466 0.307644 0.312086 0.322286 0.325573 0.327476 0.327986 0.335816 0.341215 0.345628 0.352069 0.354638 0.360152 0.365880 0.369876 0.372727 0.376537 0.377131 0.382408 0.384508 0.389920 0.391431 0.396548 0.398137 0.405647 0.411580 0.416671 0.421374 0.423267 0.430749 0.436612 0.440612 0.447657 0.449729 0.458588 0.475291 0.485218 0.496268 0.502013 0.508390 0.511547 0.513476 0.520560 0.536175 0.536483 0.543446 0.554632 0.565094 0.573360 0.581458 0.595230 0.596750 0.598205 0.602163 0.607777 0.615142 0.621504 0.624718 0.628142 0.636394 0.637861 0.653178 0.661747 0.667883 0.680375 0.686982 0.695645 0.697307 0.699339 0.719818 0.730060 0.740525 0.747761 0.759026 0.772922 0.779919 0.782601 0.784997 0.788396 0.791210 0.795593 0.808517 0.815386 0.834579 0.838405 0.852383 0.853966 0.871129 0.872513 0.880958 0.901046 0.915085 0.934075 0.943757 0.950096 0.963829 0.978604 0.988341 1.007147 1.011168 1.024154 1.026136 1.035899 1.047261 1.060290 1.067799 1.072708 1.076063 1.092863 1.096354 1.119092 1.124244 1.137453 1.152783 1.162212 1.174566 1.200935 1.219920 1.252105 1.272631 1.278330 1.295585 1.303716 1.318176 1.352511 1.369163 1.384230 1.395506 1.423754 1.446451 1.459402 1.535851 1.577671 1.594641 1.603988 1.779787 4.997751 5.017590 5.041664 5.053038 5.072731 5.109892 7.285646 7.382247 22.233632 22.264127 22.454668 22.496209 22.536128 22.542415 22.569318 22.587389 22.594288 22.636639 22.660838 22.662729 22.689643 22.704655 22.722875 22.747077 22.775283 22.776539 31.459041 31.500881 31.603758 41.348254 41.349673 41.401135 41.411913 41.443819 41.449726 41.538196 191.512989 191.629505</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="350">121.098335 121.098353 29.116695 29.119208 29.119278 29.118458 29.118036 29.118247 29.118364 22.046237 22.044924 22.045562 15.952087 15.956344 15.954691 15.952354 15.958348 15.953219 15.952985 15.952767 15.953322 15.954064 15.953299 15.955421 15.953925 15.953909 15.952096 15.953714 15.953155 15.955643 18.408339 18.408058 17.470916 17.470634 17.476619 17.476637 17.477616 17.477227 2.580356 2.583124 2.519481 2.061198 2.775629 2.776204 2.868871 2.870054 1.917441 1.547410 1.627328 1.612325 1.808763 1.802317 1.657880 1.714542 1.909351 1.647212 2.435552 1.972803 2.054282 1.714954 1.599963 1.688906 1.893907 1.548500 1.777275 1.416520 1.691877 1.427604 1.457873 2.007400 2.023950 2.096082 1.739518 1.861001 1.785471 1.538525 1.182141 1.457258 2.442694 1.829882 1.964778 1.451166 1.386563 1.233067 1.280094 1.020730 1.614390 1.927573 1.852158 1.975899 1.268423 1.064659 1.729458 1.355979 1.520181 1.317914 1.544610 1.666277 2.036171 1.509944 1.391423 2.138948 2.176751 1.560580 2.268324 2.155083 2.181614 2.247126 2.319141 2.315081 1.524959 2.453844 2.351240 1.320497 1.536700 1.659156 1.977368 1.967037 3.400607 3.015940 1.924170 2.306390 2.510180 1.952446 1.984377 2.230173 2.716464 2.055118 2.863003 2.905118 2.231578 2.565925 2.014659 1.487843 1.494552 1.428704 1.226058 1.563144 1.345150 1.837423 1.284791 1.501890 1.332941 1.890997 1.205580 1.657021 1.511648 1.810343 1.475436 1.146642 1.394602 1.408341 1.580289 1.527852 0.947944 1.693018 1.544044 1.844009 1.546726 1.678577 1.140949 1.485675 1.484314 1.426402 1.399342 1.532291 1.786437 1.512175 1.314097 1.590233 1.393138 1.931354 1.341077 1.505821 1.597023 1.768507 1.581172 1.938642 1.969011 1.549916 1.816085 1.562180 1.541985 2.280929 1.901606 2.143654 1.760913 1.779145 2.241268 2.313765 1.956467 1.797130 1.625519 2.243548 1.625975 2.102320 2.059179 1.892954 2.282505 1.722038 1.940995 2.231241 2.384866 2.210819 2.287454 1.815129 2.409736 2.497153 2.123857 2.244674 2.351521 2.444147 1.667116 2.481537 2.451644 2.170399 2.025535 2.535101 1.600563 2.422139 2.281345 2.329880 2.392729 2.307364 2.613512 2.493541 2.582118 2.389942 2.580659 2.833735 2.616324 2.521164 2.471951 2.903136 2.216810 2.685282 2.600731 2.219574 2.488501 2.289134 2.466640 2.550889 2.469939 2.545044 2.298960 2.589567 2.543935 2.570998 2.579157 2.461625 2.640612 2.744230 2.640995 2.624257 2.560771 2.587086 2.542719 2.790500 2.739336 2.646147 2.469603 2.515858 2.892807 2.772799 2.871688 2.722128 2.928128 2.814375 3.029558 2.830593 2.851451 2.906156 3.012327 2.868127 2.723137 2.844073 3.023722 3.026488 2.496456 2.851123 2.925132 3.132571 2.944394 2.838900 2.759058 2.717448 2.974223 3.116765 2.996255 2.899654 2.812609 2.848463 2.919772 3.115924 2.930045 4.178081 3.264242 3.265405 3.777948 3.021627 3.085533 3.372232 3.734373 4.188135 4.507241 3.438222 3.075229 3.948916 4.279382 4.639272 4.805728 5.407505 13.807393 13.805344 13.873901 13.874079 13.880331 13.873848 29.695562 29.764070 57.409644 57.413284 57.406923 57.390225 57.414093 57.411202 57.402414 57.411573 57.407737 57.396414 57.401544 57.395717 57.405508 57.397334 57.398473 57.393556 57.381836 57.383143 80.074129 80.090160 80.041321 105.861196 105.861125 105.855805 105.854749 105.852984 105.851631 105.840905 495.300018 495.428788</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.172440757952D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31018.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T19:17:54.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S O O O O O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">1.170702 1.179025 -0.577041 -0.576814 -0.527089 -0.507791 -0.531661 -0.507418 -0.284918 -0.067052 -0.053579 -0.707184 0.493423 0.510393 -0.433326 -0.264236 -0.421271 -0.229434 -0.500506 -0.432019 0.353873 -0.428366 0.210168 0.386238 -0.645059 -0.562897 0.371312 0.208057 -0.838209 -0.538033 0.296617 0.337076 0.291717 0.258995 0.255260 0.239379 0.251865 0.405508 0.248581 0.229453 0.238802 0.398814 0.317010 0.305387 0.217899 0.222780 0.235566</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-18.79030 -18.79021 -18.78972 -18.78966 -14.04312 -14.04054 -14.03349 -9.98570 -9.98449 -9.98420 -9.98242 -9.96952 -9.96474 -9.96286 -9.95808 -9.95779 -9.95609 -9.94237 -9.93658 -9.93559 -9.93059 -9.92301 -9.92135 -9.92117 -9.89398 -7.91747 -7.91700 -5.93703 -5.93657 -5.93619 -5.93562 -5.93463 -5.93419 -1.00968 -1.00890 -0.99285 -0.93988 -0.92424 -0.92225 -0.90590 -0.90562 -0.87534 -0.84382 -0.80448 -0.78604 -0.75908 -0.74376 -0.72008 -0.70460 -0.69695 -0.67127 -0.66664 -0.66187 -0.63403 -0.60979 -0.60067 -0.58268 -0.56402 -0.55894 -0.53476 -0.51119 -0.50859 -0.50121 -0.49268 -0.48506 -0.48153 -0.47848 -0.46355 -0.45943 -0.44885 -0.44465 -0.43334 -0.42858 -0.42206 -0.41929 -0.41157 -0.40787 -0.40245 -0.39757 -0.39629 -0.38864 -0.38563 -0.37694 -0.37207 -0.36904 -0.36721 -0.36143 -0.35963 -0.33996 -0.33544 -0.32801 -0.32744 -0.32081 -0.30663 -0.30341 -0.30118 -0.29111 -0.28995 -0.28578 -0.27959 -0.27843 -0.27375 -0.26658 -0.26332 -0.26106 -0.25253 -0.25141 -0.25083 -0.23364 -0.22275 -0.18918 -0.18505</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.13568 -0.12936 -0.11879 -0.10218 -0.08449 -0.07042 -0.04519 -0.03877 -0.03258 -0.01959 -0.00903 -0.00107 0.00654 0.01327 0.01345 0.03470 0.04318 0.04703 0.05356 0.07459 0.08593 0.09425 0.09813 0.09994 0.10530 0.10693 0.11008 0.12569 0.13202 0.14037 0.14590 0.14920 0.15178 0.15436 0.16293 0.16706 0.16873 0.17446 0.17583 0.18340 0.19781 0.20683 0.21163 0.21357 0.22471 0.22574 0.23471 0.23878 0.24431 0.24463 0.25801 0.26317 0.27034 0.27634 0.27945 0.28107 0.28768 0.28872 0.29081 0.30247 0.30764 0.31209 0.32229 0.32557 0.32748 0.32799 0.33582 0.34122 0.34563 0.35207 0.35464 0.36015 0.36588 0.36988 0.37273 0.37654 0.37713 0.38241 0.38451 0.38992 0.39143 0.39655 0.39814 0.40565 0.41158 0.41667 0.42137 0.42327 0.43075 0.43661 0.44061 0.44766 0.44973 0.45859 0.47529 0.48522 0.49627 0.50201 0.50839 0.51155 0.51348 0.52056 0.53617 0.53648 0.54345 0.55463 0.56509 0.57336 0.58146 0.59523 0.59675 0.59820 0.60216 0.60778 0.61514 0.62150 0.62472 0.62814 0.63639 0.63786 0.65318 0.66175 0.66788 0.68038 0.68698 0.69565 0.69731 0.69934 0.71982 0.73006 0.74053 0.74776 0.75903 0.77292 0.77992 0.78260 0.78500 0.78840 0.79121 0.79559 0.80852 0.81539 0.83458 0.83840 0.85238 0.85397 0.87113 0.87251 0.88096 0.90105 0.91509 0.93408 0.94376 0.95010 0.96383 0.97860 0.98834 1.00715 1.01117 1.02415 1.02614 1.03590 1.04726 1.06029 1.06780 1.07271 1.07606 1.09286 1.09635 1.11909 1.12424 1.13745 1.15278 1.16221 1.17457 1.20093 1.21992 1.25211 1.27263 1.27833 1.29558 1.30372 1.31818 1.35251 1.36916 1.38423 1.39551 1.42375 1.44645 1.45940 1.53585 1.57767 1.59464 1.60399 1.77979 4.99775 5.01759 5.04166 5.05304 5.07273 5.10989 7.28565 7.38225 22.23363 22.26413 22.45467 22.49621 22.53613 22.54242 22.56932 22.58739 22.59429 22.63664 22.66084 22.66273 22.68964 22.70465 22.72288 22.74708 22.77528 22.77654 31.45904 31.50088 31.60376 41.34825 41.34967 41.40114 41.41191 41.44382 41.44973 41.53820 191.51299 191.62951</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="350">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S O O O O O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">0.964225 0.989987 -0.556207 -0.562753 -0.493072 -0.495645 -0.498712 -0.492169 -0.304211 -0.144685 -0.054972 -0.660245 0.532935 0.435972 -0.257126 -0.092895 -0.432610 -0.278735 -0.435351 -0.412840 0.149322 -0.372985 -0.071208 0.472568 -0.594095 -0.421464 0.361055 0.212811 -0.805388 -0.526423 0.297120 0.332664 0.317801 0.253417 0.255959 0.237426 0.291017 0.381915 0.262451 0.212237 0.240637 0.384820 0.351731 0.318773 0.231716 0.232377 0.242856</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.96380787e+00 7.63283298e-01 -1.22539974e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-12.6167 1.9401 -3.1147</array>
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                  <bond atomRefs2="a1 a3" order="S"/>
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                  <bond atomRefs2="a1 a5" order="S"/>
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                  <bond atomRefs2="a2 a4" order="S"/>
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                  <bond atomRefs2="a4 a42" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
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                  <bond atomRefs2="a16 a17" order="S"/>
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                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
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                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.3384999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N3O7S2/c1-10-5-15(19)17(28-2)9-16(10)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9,22,25H,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,20,22,25,17,19,18,26,24,14,21,16,13,27,23,28,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;s23;s24;s23;s12s25;s9s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s26;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066584</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H17N3O7S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.36058"
                        y3="-2.50741"
                        z3="0.40614"/>
                  <atom elementType="S"
                        id="a2"
                        x3="6.48901"
                        y3="1.20047"
                        z3="0.12516"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.82079"
                        y3="-2.75276"
                        z3="-1.35563"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.81366"
                        y3="0.77818"
                        z3="-1.6554"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.68985"
                        y3="-3.38215"
                        z3="0.6915"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.06146"
                        y3="-2.71093"
                        z3="1.35145"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.72374"
                        y3="2.78553"
                        z3="0.34541"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.25287"
                        y3="0.11155"
                        z3="1.04574"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.98656"
                        y3="1.4279"
                        z3="-0.26261"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.8398"
                        y3="1.0733"
                        z3="-0.25199"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.26563"
                        y3="-0.17737"
                        z3="-0.16576"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-7.80841"
                        y3="-1.08641"
                        z3="-0.09798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.87032"
                        y3="0.32591"
                        z3="0.00067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.38814"
                        y3="1.68488"
                        z3="-0.14625"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8593"
                        y3="-0.70067"
                        z3="0.18232"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.65862"
                        y3="0.84915"
                        z3="0.06563"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.79406"
                        y3="1.92106"
                        z3="-0.11574"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.23086"
                        y3="-0.49304"
                        z3="0.2155"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.46872"
                        y3="0.10304"
                        z3="-0.03711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.45887"
                        y3="2.76284"
                        z3="-0.32719"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.41879"
                        y3="1.18523"
                        z3="-0.21572"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.09108"
                        y3="2.52093"
                        z3="-0.35969"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.6537"
                        y3="-0.35547"
                        z3="-0.15977"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.11688"
                        y3="-1.71506"
                        z3="-0.07381"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.50395"
                        y3="-1.94831"
                        z3="-0.05348"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.59241"
                        y3="0.72892"
                        z3="-0.22561"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.44585"
                        y3="-0.88539"
                        z3="-0.11755"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.95713"
                        y3="0.47018"
                        z3="-0.20563"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.13861"
                        y3="-2.87083"
                        z3="-0.01239"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.58295"
                        y3="2.83452"
                        z3="-0.34762"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.19083"
                        y3="2.9372"
                        z3="-0.21929"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.93607"
                        y3="-1.31771"
                        z3="0.36885"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.04699"
                        y3="-0.89749"
                        z3="0.08181"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.84824"
                        y3="3.7807"
                        z3="-0.43793"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.63327"
                        y3="3.33027"
                        z3="-0.49356"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.87504"
                        y3="-2.97772"
                        z3="0.0140"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.18197"
                        y3="1.7408"
                        z3="-0.28837"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.45655"
                        y3="-3.68302"
                        z3="-1.42854"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.41206"
                        y3="-2.74095"
                        z3="0.80784"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.66843"
                        y3="-3.82844"
                        z3="0.12867"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.54401"
                        y3="-2.93297"
                        z3="-0.94152"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.8069"
                        y3="0.73938"
                        z3="-1.77977"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.42366"
                        y3="-0.27599"
                        z3="-0.14517"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.2046"
                        y3="-2.02007"
                        z3="-0.03379"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.99239"
                        y3="3.01949"
                        z3="-1.26482"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.99241"
                        y3="3.12859"
                        z3="0.54065"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.52098"
                        y3="3.40716"
                        z3="-0.38225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 3 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.3384999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N3O7S2/c1-10-5-15(19)17(28-2)9-16(10)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9,22,25H,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,20,22,25,17,19,18,26,24,14,21,16,13,27,23,28,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;s23;s24;s23;s12s25;s9s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s26;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/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-32118.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=000066584-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000066584</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 32 16 16 16 16 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000120 0.000034 0.090963 0.024681</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">-3.196218e-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">3104.4886511225</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">812</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.360582"
                                 y3="-2.507412"
                                 z3="0.406138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.489009"
                                 y3="1.20047"
                                 z3="0.125164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.820788"
                                 y3="-2.752756"
                                 z3="-1.355633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.813661"
                                 y3="0.77818"
                                 z3="-1.655395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.689853"
                                 y3="-3.382148"
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                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 3 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.3384999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N3O7S2/c1-10-5-15(19)17(28-2)9-16(10)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9,22,25H,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,20,22,25,17,19,18,26,24,14,21,16,13,27,23,28,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;s23;s24;s23;s12s25;s9s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s26;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.411341 5.975299 7.167438 2.443733 1.406688 0.000000 7.695258 11.096991 7.384313 11.495439 9.291814 6.803375 11.515684 11.929298 2.494372 2.774196 2.497766 3.695183 6.479229 7.046150 7.598555 9.256395 8.471487 8.918400 5.103160 6.384755 4.198498 5.016405 1.435758 2.494430 2.833385 0.000000 8.969867 13.104214 8.564886 13.451661 10.470001 7.864497 13.679483 13.784130 2.380065 5.007027 4.240034 1.377443 8.404754 9.200358 9.311814 11.240623 10.617532 10.689114 6.985324 8.708511 6.373584 7.375169 2.842305 2.472723 1.421647 2.460271 0.000000 8.855769 12.471932 8.497401 12.856506 10.426387 7.861588 12.902286 13.273985 1.407192 4.161529 3.748077 2.421118 7.831491 8.433419 8.902290 10.625977 9.858945 10.242086 6.438532 7.763251 5.584315 6.388279 2.447361 2.859921 2.465281 1.389175 1.443672 0.000000 5.527058 10.453970 5.139444 10.726717 6.883666 4.418850 11.374904 10.862650 5.774802 4.159387 2.835548 4.999847 5.942109 7.163615 6.381412 8.639515 8.428216 7.746934 4.675180 7.278333 4.887776 6.294643 2.571781 1.515452 2.539204 3.888079 3.858869 4.375354 0.000000 10.444675 13.182180 10.141826 13.616465 12.052274 9.595621 13.324822 14.169902 1.465848 5.060492 5.267244 4.115554 8.824522 9.046701 10.096262 11.423026 10.419719 11.328212 7.568585 8.042166 6.382355 6.681407 4.334957 5.182195 4.911845 2.900125 3.729542 2.449882 6.672847 0.000000 5.777950 2.901123 6.267687 3.688226 6.404266 6.645416 2.599531 4.354391 11.278906 6.312176 7.168626 12.656451 3.500281 2.196203 3.894654 2.158689 1.095752 3.457911 4.681852 2.739642 4.931326 4.123216 8.507752 9.522744 10.857454 9.056584 11.303162 10.443530 9.353962 10.775032 0.000000 2.837238 2.968538 3.839034 3.466362 2.432915 4.233107 4.475807 2.805089 12.250962 7.212123 7.310993 12.755121 3.497981 3.971493 2.174513 2.205492 3.468234 1.095860 4.705373 5.406131 5.939775 6.224129 8.659649 9.072473 10.467569 9.763908 11.400510 11.053882 8.231525 12.265488 4.359529 0.000000 2.837203 6.775168 2.941869 7.184258 4.451479 2.435098 7.629752 7.339756 7.415989 2.748715 2.434767 7.859730 2.197226 3.493082 2.820974 4.931345 4.692951 4.205500 1.092270 3.944453 2.154810 3.447093 3.747974 4.246234 5.651149 4.925826 6.495918 6.164628 3.748468 7.620271 5.653923 4.915488 0.000000 6.365168 5.339612 6.597653 5.928979 7.481552 6.779550 5.037317 6.698812 9.144398 4.578886 5.715273 10.819206 3.482595 2.183820 4.635695 4.092168 2.710773 4.936471 3.948287 1.095409 3.453303 2.163509 6.888882 8.119031 9.328668 7.130245 9.521924 8.481584 8.324220 8.484598 2.499406 6.014930 5.039855 0.000000 6.622023 7.459608 6.615801 7.957375 8.071579 6.540060 7.424706 8.655685 6.636010 2.570600 3.882735 8.434822 3.941879 3.457874 5.376184 5.871353 4.661529 6.227381 3.440608 2.174097 2.173573 1.094371 4.776941 6.145497 7.195876 4.744853 7.190226 6.050331 6.705366 5.972086 4.847848 7.305135 4.320628 2.522669 0.000000 8.258358 13.051413 7.819994 13.337797 9.597386 7.069300 13.858362 13.525909 4.552077 5.724046 4.571882 2.706930 8.420492 9.489240 9.027844 11.207395 10.840037 10.408822 7.052442 9.319690 6.866844 8.122149 3.441032 2.166365 1.096332 3.929592 2.172775 3.455860 2.738645 5.866345 11.677427 10.943568 6.277136 10.272757 8.217332 0.000000 7.831641 10.692650 7.573912 11.122018 9.443003 7.071100 10.973956 11.627120 2.822105 2.435702 2.714177 4.602218 6.222186 6.571887 7.467379 8.892493 7.979932 8.718925 4.937031 5.732811 3.804661 4.344265 2.165628 3.463119 3.925849 1.093753 3.471485 2.184604 4.736226 2.639028 8.458123 9.639761 4.998172 6.367652 3.893818 5.022178 0.000000 2.359108 7.182488 1.001689 6.975128 3.093987 2.971439 8.528326 7.356504 9.938161 5.905323 5.266772 9.713512 4.276142 5.597007 3.668380 5.746863 6.212342 4.536045 4.152851 6.539277 5.356092 6.441735 6.228732 6.063943 7.304016 7.583021 8.484897 8.585296 4.876544 10.405790 7.264010 4.575192 3.468027 7.539361 7.377527 7.505377 7.906374 0.000000 4.795205 9.758579 4.753706 10.176723 6.136610 3.515926 10.687314 10.079893 6.281020 3.999908 2.746138 5.716521 5.328779 6.598498 5.686933 7.964563 7.816858 7.037925 4.135345 6.823789 4.520584 5.942742 2.858053 2.176277 3.306046 4.226339 4.535522 4.889379 1.103415 7.058142 8.768948 7.497553 3.157909 7.888858 6.458911 3.560688 4.941693 4.566732 0.000000 6.178274 11.334172 5.787206 11.587839 7.393258 5.011570 12.320256 11.646429 6.228332 5.245554 3.922347 4.970865 6.924785 8.194769 7.238578 9.551105 9.423651 8.575036 5.709636 8.363127 5.984611 7.395051 3.484952 2.169902 2.633856 4.663552 4.054161 4.881395 1.103457 7.288093 10.376065 8.966539 4.732545 9.415607 7.800416 2.367704 5.608385 5.358312 1.795089 0.000000 5.104147 9.990925 4.388103 10.091991 6.459844 4.278601 10.965794 10.449746 6.262131 4.125720 2.876216 5.642269 5.567250 6.803166 5.953311 8.197362 8.025875 7.293208 4.371706 6.988753 4.690721 6.084996 2.913078 2.170289 3.243364 4.256507 4.482840 4.875687 1.104844 7.066095 8.963173 7.763874 3.450169 8.038584 6.563520 3.465657 4.995354 4.099305 1.764798 1.792061 0.000000 6.706878 2.361825 6.943228 1.001745 6.328053 8.198183 3.142664 2.946967 14.886979 9.772631 10.242133 15.811380 6.211596 5.738054 5.513828 3.650917 4.502029 4.276447 7.569062 6.819228 8.384926 8.045146 11.626198 12.292727 13.688770 12.496331 14.441045 13.856363 11.660249 14.611930 4.510152 4.133987 8.146224 6.823182 8.922079 14.290903 12.122708 7.746476 11.101148 12.497608 11.014996 0.000000 11.026474 14.988022 10.608881 15.348228 12.533376 9.906379 15.461483 15.726482 2.232107 6.721554 6.158857 1.018601 10.312591 10.988181 11.295698 13.132273 12.413727 12.661525 8.901110 10.340794 8.137450 8.964909 4.770644 4.541404 3.365973 3.961670 2.069749 2.577638 5.889192 3.620011 13.017503 13.410138 8.496458 11.047824 8.591667 3.717542 4.698925 10.529653 6.566860 5.941978 6.501076 16.344234 0.000000 10.585561 15.043245 10.138663 15.362549 11.994136 9.394467 15.687348 15.641054 3.663937 7.080059 6.219670 1.016264 10.344500 11.222540 11.144384 13.179711 12.629607 12.531348 8.929389 10.786327 8.421745 9.462826 4.847410 4.099274 2.701674 4.543305 2.094680 3.358865 5.136972 5.127887 13.351232 13.165582 8.328403 11.613430 9.282378 2.519169 5.512751 9.901951 5.897588 4.886045 5.805136 16.341083 1.761303 0.000000 10.154349 12.689607 9.714563 13.006570 11.770892 9.457238 12.819810 13.756151 2.127431 4.696537 5.031557 4.638736 8.407075 8.559536 9.710103 10.951003 9.914708 10.910730 7.194360 7.514400 5.960711 6.170606 4.252167 5.229909 5.136625 2.878647 4.095112 2.760812 6.663965 1.106454 10.237075 11.870605 7.323268 7.920769 5.423243 6.133155 2.422006 10.021834 7.092061 7.364554 6.886765 13.995867 4.245574 5.639716 0.000000 10.077453 12.636302 9.961534 13.203883 11.668704 9.193175 12.722280 13.593940 2.127412 4.700711 5.031626 4.633778 8.364751 8.531695 9.651132 10.902569 9.882507 10.850678 7.157788 7.510558 5.950965 6.179703 4.254269 5.230300 5.134825 2.881939 4.092780 2.761393 6.666558 1.106452 10.213347 11.799606 7.272843 7.928346 5.461747 6.130094 2.427126 10.284105 6.880539 7.346480 7.129566 14.195548 4.239395 5.633147 1.808764 0.000000 11.543350 14.191782 11.232125 14.629228 13.150299 10.681525 14.276834 15.204172 2.053629 6.143262 6.365093 4.511720 9.891264 10.060448 11.177795 12.453380 11.415321 12.396556 8.652836 9.003099 7.443504 7.663506 5.400250 6.157930 5.732148 3.971654 4.433052 3.332065 7.665185 1.099546 11.722361 13.344156 8.718920 9.376824 6.889037 6.605508 3.732902 11.487450 8.081872 8.213221 8.079615 15.620944 3.799558 5.481197 1.807158 1.807168 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17N3O7S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.938123"
                                 y3="2.570946"
                                 z3="-0.190865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.222715"
                                 y3="-0.966173"
                                 z3="-0.142842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.355479"
                                 y3="2.636399"
                                 z3="1.573122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.495224"
                                 y3="-0.68909"
                                 z3="1.674597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.231886"
                                 y3="3.523837"
                                 z3="-0.369004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.648835"
                                 y3="2.801009"
                                 z3="-1.143532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.532282"
                                 y3="-2.514034"
                                 z3="-0.495414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.953848"
                                 y3="0.231599"
                                 z3="-0.947503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-7.23397"
                                 y3="-1.806572"
                                 z3="-0.077116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.108957"
                                 y3="-1.231289"
                                 z3="0.058098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.588758"
                                 y3="0.002628"
                                 z3="0.071964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-8.164519"
                                 y3="0.674755"
                                 z3="-0.03977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.567953"
                                 y3="-0.305565"
                                 z3="-0.045484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.143376"
                                 y3="-1.64865"
                                 z3="-0.006324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.513108"
                                 y3="0.774641"
                                 z3="-0.11466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.377636"
                                 y3="-0.700568"
                                 z3="-0.093692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.558789"
                                 y3="-1.820508"
                                 z3="-0.025982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.892981"
                                 y3="0.629957"
                                 z3="-0.13525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.157316"
                                 y3="-0.147414"
                                 z3="-0.019658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.260174"
                                 y3="-2.77736"
                                 z3="0.058985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.683936"
                                 y3="-1.278328"
                                 z3="0.043898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.117449"
                                 y3="-2.598338"
                                 z3="0.081975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.983074"
                                 y3="0.120669"
                                 z3="0.050599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.505065"
                                 y3="1.461341"
                                 z3="0.073416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.900581"
                                 y3="1.635573"
                                 z3="0.042603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.873283"
                                 y3="-1.004684"
                                 z3="0.000505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.794916"
                                 y3="0.531608"
                                 z3="-0.007442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.247629"
                                 y3="-0.804158"
                                 z3="-0.027234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.578615"
                                 y3="2.659042"
                                 z3="0.135039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.76936"
                                 y3="-3.196535"
                                 z3="-0.10632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.998726"
                                 y3="-2.823796"
                                 z3="-0.002764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.563221"
                                 y3="1.49452"
                                 z3="-0.200205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.306566"
                                 y3="0.84063"
                                 z3="-0.060101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.692668"
                                 y3="-3.783325"
                                 z3="0.089048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.807138"
                                 y3="-3.446759"
                                 z3="0.128442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.316134"
                                 y3="2.649994"
                                 z3="0.05705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.419129"
                                 y3="-1.999551"
                                 z3="-0.016225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.94863"
                                 y3="3.540065"
                                 z3="1.718874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.831968"
                                 y3="2.633445"
                                 z3="-0.676988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.148131"
                                 y3="3.601674"
                                 z3="0.066379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.004632"
                                 y3="2.66447"
                                 z3="1.07907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.48326"
                                 y3="-0.618715"
                                 z3="1.824013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.743595"
                                 y3="-0.16239"
                                 z3="-0.077288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.600909"
                                 y3="1.592513"
                                 z3="-0.030976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.188109"
                                 y3="-3.436139"
                                 z3="0.804163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.149951"
                                 y3="-3.385376"
                                 z3="-1.003486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.681252"
                                 y3="-3.809824"
                                 z3="-0.142781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 3 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.3384999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N3O7S2/c1-10-5-15(19)17(28-2)9-16(10)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9,22,25H,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,20,22,25,17,19,18,26,24,14,21,16,13,27,23,28,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;s23;s24;s23;s12s25;s9s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s26;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2960123 0.0513273 0.0448184</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 125929 LenC2= 17808 LenP2D= 52837.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 350 RedAO= T EigKep= 2.76D-04 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="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= 316 316 316 316 316 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2179.67040229012</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2179.95562720106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285224910940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2178.89321522840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.062411972660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2179.43728118220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.544065953806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.72913972590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.291858543694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.67450519941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054634526489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.59347761996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081027579445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.82344358744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229965967482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.82884386046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005400273010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83012393378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001280073323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83055305718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000429123400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83056874475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015687573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83057505196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006307208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83079666601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221614048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83081386232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017196311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83078024172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033620599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83081737293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037131212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83081987943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002506503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83081990803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83081991244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83081991302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83081991305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2180.83081991316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</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">-2180.83081991</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.172440732465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.133605655305e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.878296349547e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      390916 IEndB=      390916 NGot=   939524096 MDV=   939272671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939272671 LenY=   939149730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523272 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 600000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 6.72D+03 7.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 1.92D+03 8.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 5.62D+00 2.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 7.22D-03 1.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 2.93D-06 9.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 3.45D-10 1.43D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 6.60D-14 2.66D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 2.41D-16 1.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 723 with 144 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 437.52 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">834.236 -34.398 324.147 0.154 -0.407 154.183</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2010.217 -151.018 753.701 -6.004 -20.493 347.655</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">PT8404.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T19:53:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-88.32716 -88.32653 -18.81820 -18.80829 -18.80654 -18.79030 -18.79021 -18.78972 -18.78966 -14.04312 -14.04054 -14.03349 -9.98569 -9.98448 -9.98420 -9.98242 -9.96952 -9.96475 -9.96286 -9.95808 -9.95779 -9.95609 -9.94237 -9.93657 -9.93559 -9.93059 -9.92302 -9.92134 -9.92117 -9.89398 -7.91747 -7.91700 -5.93702 -5.93658 -5.93618 -5.93563 -5.93463 -5.93420 -1.00968 -1.00890 -0.99285 -0.93988 -0.92424 -0.92225 -0.90590 -0.90562 -0.87533 -0.84382 -0.80448 -0.78604 -0.75908 -0.74376 -0.72008 -0.70460 -0.69695 -0.67127 -0.66664 -0.66187 -0.63403 -0.60979 -0.60067 -0.58268 -0.56402 -0.55894 -0.53476 -0.51119 -0.50860 -0.50121 -0.49268 -0.48506 -0.48153 -0.47848 -0.46355 -0.45943 -0.44885 -0.44466 -0.43334 -0.42858 -0.42206 -0.41929 -0.41157 -0.40787 -0.40245 -0.39757 -0.39629 -0.38864 -0.38563 -0.37694 -0.37207 -0.36904 -0.36721 -0.36142 -0.35963 -0.33996 -0.33544 -0.32801 -0.32744 -0.32081 -0.30663 -0.30341 -0.30118 -0.29111 -0.28995 -0.28577 -0.27959 -0.27843 -0.27375 -0.26658 -0.26332 -0.26106 -0.25253 -0.25141 -0.25083 -0.23364 -0.22275 -0.18918 -0.18504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.13568 -0.12936 -0.11879 -0.10218 -0.08449 -0.07042 -0.04519 -0.03877 -0.03258 -0.01959 -0.00903 -0.00107 0.00654 0.01327 0.01345 0.03470 0.04318 0.04703 0.05356 0.07459 0.08593 0.09425 0.09813 0.09994 0.10530 0.10692 0.11007 0.12569 0.13202 0.14037 0.14590 0.14921 0.15178 0.15435 0.16294 0.16706 0.16873 0.17446 0.17584 0.18341 0.19782 0.20684 0.21164 0.21357 0.22470 0.22575 0.23472 0.23876 0.24432 0.24462 0.25800 0.26318 0.27035 0.27632 0.27944 0.28109 0.28769 0.28872 0.29080 0.30245 0.30765 0.31209 0.32227 0.32557 0.32747 0.32800 0.33581 0.34120 0.34563 0.35206 0.35464 0.36016 0.36588 0.36988 0.37270 0.37651 0.37713 0.38241 0.38451 0.38992 0.39145 0.39654 0.39814 0.40564 0.41157 0.41667 0.42138 0.42325 0.43075 0.43661 0.44061 0.44765 0.44974 0.45859 0.47529 0.48521 0.49627 0.50202 0.50840 0.51154 0.51348 0.52055 0.53617 0.53648 0.54344 0.55462 0.56508 0.57337 0.58146 0.59522 0.59674 0.59821 0.60216 0.60777 0.61514 0.62149 0.62471 0.62814 0.63641 0.63786 0.65317 0.66174 0.66786 0.68037 0.68698 0.69564 0.69730 0.69933 0.71982 0.73006 0.74052 0.74775 0.75902 0.77292 0.77990 0.78259 0.78499 0.78839 0.79121 0.79559 0.80853 0.81538 0.83458 0.83838 0.85239 0.85396 0.87112 0.87251 0.88094 0.90105 0.91509 0.93407 0.94375 0.95010 0.96381 0.97861 0.98836 1.00715 1.01117 1.02415 1.02614 1.03590 1.04728 1.06028 1.06780 1.07271 1.07607 1.09287 1.09635 1.11911 1.12427 1.13747 1.15283 1.16223 1.17457 1.20094 1.21992 1.25213 1.27263 1.27832 1.29558 1.30372 1.31818 1.35250 1.36916 1.38423 1.39550 1.42375 1.44646 1.45937 1.53586 1.57768 1.59465 1.60399 1.77978 4.99774 5.01758 5.04167 5.05304 5.07271 5.10989 7.28564 7.38224 22.23363 22.26413 22.45467 22.49621 22.53613 22.54241 22.56932 22.58739 22.59429 22.63664 22.66084 22.66273 22.68965 22.70466 22.72288 22.74708 22.77528 22.77654 31.45904 31.50088 31.60376 41.34825 41.34967 41.40114 41.41191 41.44382 41.44973 41.53820 191.51298 191.62950</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S O O O O O O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">0.964243 0.990052 -0.556201 -0.562759 -0.493080 -0.495651 -0.498714 -0.492201 -0.304192 -0.144689 -0.054988 -0.660260 0.533037 0.435971 -0.257051 -0.093109 -0.432420 -0.278684 -0.435545 -0.412898 0.149372 -0.372992 -0.071197 0.472580 -0.594138 -0.421373 0.361087 0.212716 -0.805396 -0.526403 0.297084 0.332618 0.317853 0.253451 0.255949 0.237431 0.290992 0.381913 0.262462 0.212235 0.240639 0.384821 0.351734 0.318766 0.231705 0.232385 0.242848</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S S O O O O O O O N N N 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="30">0.964243 0.990052 -0.174288 -0.177938 -0.493080 -0.495651 -0.498714 -0.492201 -0.304192 -0.144689 -0.054988 0.010239 0.533037 0.435971 -0.257051 -0.093109 -0.135336 0.053935 -0.117692 -0.159447 0.149372 -0.117044 -0.071197 0.472580 -0.356707 -0.130381 0.361087 0.212716 -0.090061 0.180534</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.94625712e+00 -1.08133083e+00 1.04303526e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.34236407e+02 -3.43983084e+01 3.24146700e+02 1.53783193e-01 -4.06797487e-01 1.54182865e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.3386 -3.0518 -0.0009 0.0010 0.0012 3.6329 12.6705 17.6118 21.8208</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">12.3919 17.6033 21.7679 28.0971 40.8192 54.2356 75.3349 82.6511 87.4834 89.1297 97.6136 112.3165 123.0705 142.5012 149.2300 161.3286 171.8611 179.3753 188.7700 201.7384 209.8073 211.2944 220.8945 236.7508 243.7867 255.9219 256.7543 279.9719 285.9771 298.6991 304.3482 320.8887 326.9725 333.6695 373.9474 397.1482 403.2052 415.4570 422.8062 429.4698 447.7485 463.7953 468.1965 488.7165 501.7980 511.1343 518.9202 533.4407 536.3694 556.9905 562.8843 594.6735 596.5065 612.6335 665.3931 675.9251 685.0344 694.1828 732.7848 760.0938 775.2691 801.1008 803.7786 833.4997 834.1412 842.1667 864.2604 876.9804 900.2087 913.7936 921.6134 935.2568 946.4060 962.7019 966.4916 976.5613 978.4322 990.6339 998.7594 1044.6420 1047.5513 1049.0182 1057.4207 1078.4530 1105.5074 1117.8957 1119.7826 1150.6702 1164.5251 1175.9801 1189.8603 1225.8733 1239.4146 1258.5979 1279.7129 1305.8382 1318.8023 1334.9433 1388.0430 1401.4433 1412.6345 1417.4133 1427.8382 1430.3509 1437.0129 1444.5880 1456.3909 1465.0078 1474.1379 1489.8697 1506.2967 1526.1432 1551.5676 1560.2082 1588.0694 1607.4638 1615.0069 1636.0244 2971.1250 2992.3245 3062.4671 3076.6743 3094.6996 3130.2592 3132.2182 3140.8738 3145.7789 3147.1820 3165.2800 3168.6349 3181.1850 3479.2043 3480.1182 3541.2343 3690.5783</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.9820 8.2370 8.8165 6.8713 9.8687 4.7474 5.3511 7.6019 4.0990 4.6103 1.1841 5.2021 7.5296 5.0042 1.5482 2.3280 3.9585 4.6133 4.0941 3.0803 4.4627 3.8121 1.3282 6.2215 5.2327 5.5230 4.1784 4.1844 3.4871 3.2509 7.7092 8.9675 9.3432 9.7919 4.4841 8.0505 7.8523 2.4180 8.3829 3.8661 6.1241 5.5202 3.2390 1.5101 7.7006 4.7784 5.4772 6.9031 7.0186 7.1888 1.1245 3.8873 4.9719 6.3218 4.9097 8.8078 5.8285 4.1142 6.6179 2.6732 6.3695 2.6873 5.6899 10.7721 11.6629 1.4995 1.5532 4.3619 1.5036 3.1042 1.6430 1.7273 1.6051 12.3878 9.5711 4.2837 4.8307 1.3952 1.5787 1.5601 1.1800 1.1854 1.4945 1.9724 2.8215 1.2658 2.5701 1.4920 1.5577 1.9886 3.1198 1.6639 2.9065 1.5238 1.9919 3.6959 2.6102 3.8555 3.7931 1.2285 3.4473 6.3896 3.5439 5.7071 1.2631 1.9369 1.0550 1.0490 1.0596 1.6447 4.3619 4.3883 7.8658 7.7423 7.1976 1.9145 4.7726 2.5996 1.0322 1.0367 1.1044 1.0966 1.1006 1.0915 1.1007 1.0886 1.0924 1.0931 1.0906 1.0970 1.0912 1.0661 1.0661 1.0449 1.1043</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0005 0.0015 0.0025 0.0032 0.0097 0.0082 0.0179 0.0306 0.0185 0.0216 0.0066 0.0387 0.0672 0.0599 0.0203 0.0357 0.0689 0.0875 0.0860 0.0739 0.1157 0.1003 0.0382 0.2055 0.1832 0.2131 0.1623 0.1932 0.1680 0.1709 0.4207 0.5440 0.5885 0.6423 0.3694 0.7481 0.7521 0.2459 0.8829 0.4201 0.7234 0.6996 0.4183 0.2125 1.1424 0.7355 0.8690 1.1573 1.1897 1.3140 0.2099 0.8100 1.0423 1.3979 1.2807 2.3709 1.6115 1.1681 2.0937 0.9100 2.2556 1.0161 2.1659 4.4092 4.7812 0.6266 0.6835 1.9765 0.7179 1.5272 0.8222 0.8902 0.8470 6.7644 5.2675 2.4070 2.7247 0.8067 0.9278 1.0031 0.7629 0.7686 0.9846 1.3516 2.0317 0.9320 1.8987 1.1639 1.2446 1.6203 2.6024 1.4733 2.6306 1.4221 1.9219 3.7133 2.6748 4.0482 4.3058 1.4216 4.0531 7.5634 4.2568 6.8793 1.5368 2.3815 1.3185 1.3265 1.3567 2.1510 5.8311 6.0219 11.1566 11.1042 10.6949 2.9147 7.3342 4.0995 5.3686 5.4691 6.1026 6.1160 6.2101 6.3014 6.3627 6.3274 6.3692 6.3791 6.4379 6.4892 6.5066 7.6035 7.6077 7.7200 8.8620</array>
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      </module>
   </module>
</module>
