<?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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154700</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.0348" y3="0.0641" z3="1.3329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8664"
                        y3="-0.0972"
                        z3="-0.0218"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2473"
                        y3="-1.2481"
                        z3="1.9208"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.5208"
                        y3="1.1599"
                        z3="2.1114"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.8044"
                        y3="2.3104"
                        z3="-1.5085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.6770"
                        y3="1.9827"
                        z3="-1.0779"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.0209"
                        y3="-1.5377"
                        z3="-0.2088"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.8714"
                        y3="1.6018"
                        z3="-1.0621"/>
                  <atom elementType="C" id="a9" x3="1.6040" y3="0.5927" z3="0.7499"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4256"
                        y3="-0.2774"
                        z3="0.0385"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6752"
                        y3="0.2036"
                        z3="-0.4052"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9918"
                        y3="1.9065"
                        z3="1.0243"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0654"
                        y3="1.5251"
                        z3="-0.1295"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2239"
                        y3="2.3736"
                        z3="0.5842"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1799"
                        y3="-0.4993"
                        z3="-0.0122"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.5026"
                        y3="-0.6718"
                        z3="-1.1215"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.1782"
                        y3="0.3237"
                        z3="-0.5193"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0884"
                        y3="-1.9709"
                        z3="-1.3778"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.4885"
                        y3="-1.7474"
                        z3="0.5160"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.8492"
                        y3="-2.3507"
                        z3="-0.9035"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5047"
                        y3="-0.1072"
                        z3="-0.4978"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.8150"
                        y3="-2.1783"
                        z3="0.5373"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.8231"
                        y3="-1.3582"
                        z3="0.0306"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.3559"
                        y3="2.5926"
                        z3="1.5752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.0279"
                        y3="1.9009"
                        z3="-0.4698"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5290"
                        y3="3.3942"
                        z3="0.7943"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.4749"
                        y3="-0.3457"
                        z3="-1.4838"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.7153"
                        y3="-2.6609"
                        z3="-1.9301"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7197"
                        y3="-2.4145"
                        z3="0.8911"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4722"
                        y3="-3.3538"
                        z3="-1.0734"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.3180"
                        y3="0.5024"
                        z3="-0.8834"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0624"
                        y3="-3.1550"
                        z3="0.9427"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.8555"
                        y3="-1.6949"
                        z3="0.0463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <formula concise="C 15 H 10 N 2 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2358999999998</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/C15H10N2O5S/c18-17(19)12-7-1-2-8-13(12)22-23(20,21)14-9-3-5-11-6-4-10-16-15(11)14/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,14,18,13,16,21,19,12,20,11,17,15,9,10,7,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1,21.1/rA:33SOO1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s10;s9;s11;s12s13;s2;s11;s8s15;s16;s15;s7s18;s17;s19;s21s22;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/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-15079.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=000154700.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000154700</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="33">0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 5 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 4 9 15 8 8 10 20 17 10 12 11 13 16 14 24 14 25 26 17 19 18 27 21 20 28 22 29 30 23 31 23 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.6351 1.4535 1.4545 1.7555 1.3737 1.2537 1.2538 1.3466 1.3526 1.4221 1.3922 1.3971 1.4106 1.4052 1.4014 1.3892 1.0856 1.3919 1.0879 1.0857 1.3896 1.39 1.3874 1.0876 1.3949 1.3802 1.0836 1.3949 1.0848 1.085 1.3948 1.0871 1.3948 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">2 2 2 3 3 4 1 10 5 5 6 1 1 10 7 7 9 10 10 13 9 9 14 11 11 14 12 12 13 2 2 17 11 11 18 8 8 15 16 16 20 15 15 22 7 7 18 17 17 23 19 19 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 2 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">3 4 9 4 9 9 15 20 6 17 17 10 12 12 9 11 11 13 16 16 14 24 24 14 25 25 13 26 26 17 19 19 18 27 27 15 21 21 20 28 28 22 29 29 18 30 30 23 31 31 23 32 32 22 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">109.065 107.8933 104.3139 121.2995 105.9909 106.999 123.3743 118.2171 122.1909 118.9026 118.9066 120.5998 117.7796 121.6207 120.094 121.8446 118.0614 120.3285 118.0857 121.5858 120.0106 122.1 117.8889 120.3977 120.609 118.9933 119.5812 120.2634 120.1554 120.7305 118.5409 120.7287 120.202 120.7145 119.0835 121.1033 119.254 119.6427 117.5316 121.1771 121.2913 119.6251 121.7522 118.6012 124.119 115.0449 120.8362 119.9981 122.1927 117.8093 120.0083 120.0092 119.9814 119.9971 120.0351 119.9677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">3 4 9 2 2 3 3 4 4 1 1 20 20 10 10 5 5 6 6 1 1 12 12 1 1 10 10 7 7 9 9 10 10 16 16 10 10 13 13 9 9 24 24 11 11 25 25 2 2 19 19 2 2 17 17 11 11 27 27 8 8 15 15 16 16 28 28 15 15 29 29 17 17 31 31 19 19 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">2 2 2 9 9 9 9 9 9 15 15 10 10 20 20 17 17 17 17 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">15 15 15 10 12 10 12 10 12 17 19 9 11 18 30 15 21 15 21 7 11 7 11 14 24 14 24 13 16 13 16 14 25 14 25 18 27 18 27 13 26 13 26 12 26 12 26 8 21 8 21 22 29 22 29 20 28 20 28 23 31 23 31 7 30 7 30 23 32 23 32 22 33 22 33 21 33 21 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">67.1119 -66.4533 -179.9963 -69.9739 110.005 45.1005 -134.9205 175.8476 -4.1735 119.9871 -60.0067 179.991 0.003 0.0017 -179.9983 179.9949 0.0092 -0.0296 179.9847 -0.0164 179.972 -179.9945 -0.0061 -179.9693 -0.2019 0.0094 179.7768 179.9843 -0.0048 -0.004 -179.993 0.0107 -179.978 179.9994 0.0107 0.002 179.9991 -179.987 0.0101 -0.0025 179.9387 -179.7795 0.1616 -0.0074 -179.9487 179.9815 0.0402 0.0354 -179.979 -179.9708 0.0148 179.9877 -1.7236 -0.0062 178.2825 0.0023 179.9938 -179.9948 -0.0033 179.9786 -0.0004 -0.0073 -179.9863 -0.0043 179.9956 -179.9958 0.0041 -0.0098 179.6057 -178.3524 1.2631 -0.0086 -179.9096 179.9713 0.0703 0.0171 179.9182 -179.5985 0.3026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 68408 LenC2= 11321 LenP2D= 35761.</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= 258 RedAO= T EigKep= 5.20D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 37 out of a maximum of 180</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="93">0.00186 0.00278 0.01127 0.01539 0.01873 0.02012 0.02044 0.02057 0.02105 0.02140 0.02149 0.02157 0.02159 0.02161 0.02175 0.02187 0.02195 0.02201 0.02219 0.02245 0.02250 0.02278 0.02302 0.02346 0.02353 0.02885 0.05267 0.08017 0.08915 0.09993 0.11904 0.15509 0.15882 0.15953 0.15994 0.16001 0.16003 0.16006 0.16014 0.16046 0.16381 0.16810 0.17631 0.18541 0.21976 0.22022 0.22100 0.22643 0.23090 0.23233 0.23618 0.24482 0.24814 0.24977 0.25539 0.25671 0.27480 0.33440 0.35061 0.35094 0.35269 0.35288 0.35315 0.35377 0.35399 0.35455 0.35513 0.35613 0.36903 0.39571 0.41152 0.41888 0.42525 0.43797 0.44292 0.45191 0.45785 0.45825 0.46142 0.46536 0.46750 0.46835 0.47526 0.48510 0.51746 0.53015 0.53402 0.54638 0.57043 0.66503 0.79481 0.87823 0.94359</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10029449D-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">0.00028365 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">3.89917 3.05206 3.07251 3.56795 2.59002 2.44748 2.43792 2.61076 2.54234 2.79059 2.69119 2.62279 2.74338 2.70594 2.70833 2.70129 2.06713 2.63896 2.07184 2.06750 2.71600 2.69664 2.63723 2.07089 2.66759 2.70861 2.06706 2.65696 2.06836 2.07101 2.66174 2.06621 2.67966 2.06914 2.06819 1.86700 1.85445 1.80713 2.05945 1.97572 1.87938 1.97818 2.05225 2.15409 2.05158 2.07748 2.07721 2.03759 2.16837 2.10068 2.14934 2.03302 2.08799 2.04102 2.15410 2.06381 2.09961 2.11968 2.10979 2.07576 2.09754 2.10290 2.07675 2.10348 2.16775 2.06210 2.05009 2.08697 2.08341 2.11280 2.12785 2.04027 2.11467 2.07746 2.11869 2.08703 2.11771 2.04274 2.12267 2.15926 2.02423 2.09969 2.09370 2.06861 2.12087 2.09592 2.09133 2.09593 2.09392 2.08945 2.09981 1.92922 -0.28534 -2.26285 -1.10708 2.04073 0.90807 -2.22731 -3.06649 0.08132 1.55198 -1.67853 3.13275 0.01034 -0.00101 -3.14107 2.73695 -0.37482 -0.41375 2.75766 0.05527 -3.10426 -3.09304 0.03061 3.09956 -0.05622 -0.03545 3.09195 3.11554 -0.01313 -0.00757 -3.13623 -0.00891 -3.13668 3.11887 -0.00889 0.00654 -3.13980 -3.12159 0.01525 0.01679 -3.13560 -3.11044 0.02035 0.00451 -3.12612 3.13210 0.00147 -0.08514 3.02538 -3.13838 -0.02787 -3.04522 0.08393 0.01351 -3.14052 0.00186 3.13960 -3.13490 0.00284 -3.14133 -0.00221 0.02984 -3.11423 -0.00506 3.13493 3.14032 -0.00288 -0.00117 -3.13926 -3.12975 0.01534 -0.01666 3.12326 3.12748 -0.01578 0.00246 -3.13746 3.14054 0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">-0.00006 0.00002 0.00002 -0.00007 0.00003 0.00004 -0.00003 0.00003 -0.00002 -0.00006 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00014 -0.00008 0.00000 -0.00008 0.00002 -0.00005 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00011 -0.00015 0.00004 0.00009 -0.00003 0.00002 -0.00008 -0.00004 -0.00005 0.00006 0.00002 0.00005 -0.00002 0.00000 -0.00035 -0.00030 -0.00043 -0.00037 0.00012 0.00008 0.00007 0.00003 -0.00007 -0.00002 -0.00002 0.00003 -0.00005 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00007 0.00002 0.00003 0.00001 0.00002 0.00028 0.00022 0.00017 0.00011 -0.00022 -0.00018 -0.00013 -0.00008 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00006 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00004 0.00003 0.00000 -0.00001 -0.00008 -0.00007 -0.00008 -0.00007 0.00006 0.00005 0.00007 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00007 0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00002 -0.00021 -0.00011 0.00002 -0.00003 0.00006 0.00003 0.00005 0.00001 0.00014 0.00009 0.00003 0.00008 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00007 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00007 -0.00001 -0.00007 -0.00001 0.00004 -0.00002 0.00005 -0.00001 0.00012 0.00016 0.00002 0.00007 -0.00008 -0.00010 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00005 0.00001 -0.00009 -0.00003 -0.00006 -0.00003 -0.00005 -0.00001 -0.00006 -0.00004 -0.00005 -0.00002 0.00004 0.00002 -0.00003 -0.00004 0.00004 0.00005 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">-0.00005 0.00002 0.00000 -0.00008 0.00005 0.00004 -0.00004 0.00004 -0.00002 -0.00005 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00013 0.00000 -0.00010 0.00005 -0.00005 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00004 -0.00015 -0.00022 0.00005 0.00014 -0.00007 0.00002 -0.00011 -0.00002 -0.00026 -0.00005 0.00004 0.00002 0.00005 0.00003 -0.00030 -0.00029 -0.00029 -0.00028 0.00015 0.00017 0.00005 0.00007 -0.00008 -0.00004 0.00001 0.00006 -0.00006 -0.00005 -0.00008 -0.00007 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00008 -0.00003 -0.00013 -0.00007 0.00007 0.00001 0.00006 0.00001 0.00039 0.00039 0.00019 0.00018 -0.00031 -0.00028 -0.00012 -0.00009 0.00005 0.00004 0.00004 0.00003 -0.00011 -0.00005 -0.00011 -0.00004 -0.00009 -0.00007 -0.00007 -0.00006 -0.00002 -0.00001 -0.00005 -0.00003 -0.00004 -0.00004 -0.00010 -0.00011 0.00010 0.00011 0.00009 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">3.89912 3.05208 3.07251 3.56787 2.59006 2.44752 2.43788 2.61080 2.54232 2.79053 2.69120 2.62280 2.74333 2.70594 2.70835 2.70128 2.06713 2.63896 2.07184 2.06749 2.71597 2.69662 2.63721 2.07089 2.66760 2.70864 2.06706 2.65695 2.06836 2.07101 2.66174 2.06620 2.67967 2.06914 2.06819 1.86700 1.85462 1.80700 2.05945 1.97562 1.87943 1.97813 2.05224 2.15409 2.05155 2.07751 2.07724 2.03758 2.16834 2.10069 2.14932 2.03303 2.08801 2.04104 2.15406 2.06383 2.09963 2.11963 2.10978 2.07575 2.09757 2.10289 2.07674 2.10351 2.16773 2.06211 2.05011 2.08697 2.08338 2.11283 2.12783 2.04027 2.11469 2.07745 2.11873 2.08700 2.11768 2.04278 2.12266 2.15928 2.02425 2.09966 2.09368 2.06863 2.12088 2.09595 2.09134 2.09590 2.09392 2.08948 2.09978 1.92918 -0.28548 -2.26307 -1.10703 2.04087 0.90799 -2.22729 -3.06660 0.08130 1.55172 -1.67858 3.13280 0.01036 -0.00097 -3.14104 2.73666 -0.37511 -0.41404 2.75738 0.05542 -3.10409 -3.09299 0.03068 3.09948 -0.05626 -0.03544 3.09201 3.11548 -0.01318 -0.00765 -3.13630 -0.00890 -3.13665 3.11888 -0.00888 0.00655 -3.13978 -3.12157 0.01528 0.01671 -3.13563 -3.11057 0.02028 0.00458 -3.12611 3.13216 0.00148 -0.08474 3.02576 -3.13819 -0.02768 -3.04553 0.08365 0.01339 -3.14061 0.00191 3.13964 -3.13486 0.00287 -3.14144 -0.00226 0.02974 -3.11427 -0.00514 3.13487 3.14024 -0.00294 -0.00118 -3.13927 -3.12980 0.01530 -0.01670 3.12322 3.12738 -0.01589 0.00256 -3.13735 3.14063 0.00072</array>
                     </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">0.000028 0.000006 0.001297 0.000284</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.196967e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 5 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 4 9 15 8 8 10 20 17 10 12 11 13 16 14 24 14 25 26 17 19 18 27 21 20 28 22 29 30 23 31 23 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">2.0634 1.6151 1.6259 1.8881 1.3706 1.2952 1.2901 1.3816 1.3453 1.4767 1.4241 1.3879 1.4517 1.4319 1.4332 1.4295 1.0939 1.3965 1.0964 1.0941 1.4372 1.427 1.3956 1.0959 1.4116 1.4333 1.0938 1.406 1.0945 1.0959 1.4085 1.0934 1.418 1.0949 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">2 2 2 3 3 4 1 10 5 5 6 1 1 10 7 7 9 10 10 13 9 9 14 11 11 14 12 12 13 2 2 17 11 11 18 8 8 15 16 16 20 15 15 22 7 7 18 17 17 23 19 19 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 2 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">3 4 9 4 9 9 15 20 6 17 17 10 12 12 9 11 11 13 16 16 14 24 24 14 25 25 13 26 26 17 19 19 18 27 27 15 21 21 20 28 28 22 29 29 18 30 30 23 31 31 23 32 32 22 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">106.9713 106.2521 103.5407 117.9979 113.2003 107.6803 113.3411 117.5852 123.42 117.5469 119.0309 119.0151 116.7452 124.2387 120.3602 123.148 116.4833 119.633 116.9419 123.4206 118.2475 120.2989 121.4485 120.8822 118.9326 120.1805 120.4875 118.989 120.5206 124.2031 118.1494 117.4613 119.5746 119.3704 121.0545 121.9168 116.899 121.1617 119.0297 121.3917 119.5782 121.3356 117.0406 121.6199 123.7166 115.9797 120.3037 119.9603 118.5228 121.5167 120.0876 119.8244 120.0877 119.9728 119.7168 120.3104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 4 9 2 2 3 3 4 4 1 1 20 20 10 10 5 5 6 6 1 1 12 12 1 1 10 10 7 7 9 9 10 10 16 16 10 10 13 13 9 9 24 24 11 11 25 25 2 2 19 19 2 2 17 17 11 11 27 27 8 8 15 15 16 16 28 28 15 15 29 29 17 17 31 31 19 19 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">2 2 2 9 9 9 9 9 9 15 15 10 10 20 20 17 17 17 17 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">15 15 15 10 12 10 12 10 12 17 19 9 11 18 30 15 21 15 21 7 11 7 11 14 24 14 24 13 16 13 16 14 25 14 25 18 27 18 27 13 26 13 26 12 26 12 26 8 21 8 21 22 29 22 29 20 28 20 28 23 31 23 31 7 30 7 30 23 32 23 32 22 33 22 33 21 33 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">110.5362 -16.3486 -129.6517 -63.4313 116.9251 52.0283 -127.6153 -175.6971 4.6593 88.9218 -96.1726 179.4936 0.5923 -0.0581 -179.9698 156.8159 -21.4755 -23.7062 158.0024 3.1667 -177.861 -177.2183 1.754 177.5917 -3.2211 -2.0313 177.1559 178.5073 -0.752 -0.4336 -179.6929 -0.5107 -179.7183 178.6982 -0.5094 0.3745 -179.8975 -178.8541 0.8738 0.9622 -179.6565 -178.2151 1.1661 0.2582 -179.1135 179.456 0.0843 -4.8781 173.3413 -179.8159 -1.5966 -174.4784 4.809 0.774 -179.9385 0.1065 179.8859 -179.6167 0.1626 -179.985 -0.1268 1.7098 -178.432 -0.2897 179.6184 179.9268 -0.165 -0.0668 -179.8664 -179.3215 0.8789 -0.9547 178.9497 179.1915 -0.9041 0.1408 -179.763 179.9399</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.0348" y3="0.0641" z3="1.3329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.8664"
                                 y3="-0.0972"
                                 z3="-0.0218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.2473"
                                 y3="-1.2481"
                                 z3="1.9208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.5208"
                                 y3="1.1599"
                                 z3="2.1114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.8044"
                                 y3="2.3104"
                                 z3="-1.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.6770"
                                 y3="1.9827"
                                 z3="-1.0779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.0209"
                                 y3="-1.5377"
                                 z3="-0.2088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.8714"
                                 y3="1.6018"
                                 z3="-1.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.6040" y3="0.5927" z3="0.7499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4256"
                                 y3="-0.2774"
                                 z3="0.0385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.6752"
                                 y3="0.2036"
                                 z3="-0.4052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9918"
                                 y3="1.9065"
                                 z3="1.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0654"
                                 y3="1.5251"
                                 z3="-0.1295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2239"
                                 y3="2.3736"
                                 z3="0.5842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1799"
                                 y3="-0.4993"
                                 z3="-0.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.5026"
                                 y3="-0.6718"
                                 z3="-1.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.1782"
                                 y3="0.3237"
                                 z3="-0.5193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.0884"
                                 y3="-1.9709"
                                 z3="-1.3778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.4885"
                                 y3="-1.7474"
                                 z3="0.5160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.8492"
                                 y3="-2.3507"
                                 z3="-0.9035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.5047"
                                 y3="-0.1072"
                                 z3="-0.4978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.8150"
                                 y3="-2.1783"
                                 z3="0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.8231"
                                 y3="-1.3582"
                                 z3="0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.3559"
                                 y3="2.5926"
                                 z3="1.5752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.0279"
                                 y3="1.9009"
                                 z3="-0.4698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5290"
                                 y3="3.3942"
                                 z3="0.7943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.4749"
                                 y3="-0.3457"
                                 z3="-1.4838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.7153"
                                 y3="-2.6609"
                                 z3="-1.9301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.7197"
                                 y3="-2.4145"
                                 z3="0.8911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.4722"
                                 y3="-3.3538"
                                 z3="-1.0734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.3180"
                                 y3="0.5024"
                                 z3="-0.8834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0624"
                                 y3="-3.1550"
                                 z3="0.9427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.8555"
                                 y3="-1.6949"
                                 z3="0.0463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2358999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2O5S/c18-17(19)12-7-1-2-8-13(12)22-23(20,21)14-9-3-5-11-6-4-10-16-15(11)14/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,14,18,13,16,21,19,12,20,11,17,15,9,10,7,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1,21.1/rA:33SOO1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s5s6;s1;s7s9;s10;s9;s11;s12s13;s2;s11;s8s15;s16;s15;s7s18;s17;s19;s21s22;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.635051 0.000000 1.453496 2.517656 0.000000 1.454487 2.500056 2.534713 0.000000 5.278151 4.079051 6.390563 5.020892 0.000000 3.524662 2.469495 4.809699 3.490764 2.195139 0.000000 2.981140 3.232106 2.786525 4.372712 7.101494 5.179094 0.000000 4.067744 2.826455 5.171645 3.973877 1.253745 1.253765 5.875303 0.000000 1.755476 2.678499 2.569083 2.586537 6.107508 4.004736 2.373081 4.932629 0.000000 2.740076 3.297480 3.038141 3.878662 6.921186 4.815156 1.346587 5.727209 1.392189 0.000000 4.036454 4.567670 4.389557 4.985399 7.848585 5.680120 2.409856 6.726400 2.403232 1.410578 0.000000 2.705461 3.643960 3.714632 2.837667 6.338308 4.229083 3.658401 5.300625 1.397052 2.435037 2.788759 0.000000 4.529776 5.192890 5.145120 5.117444 8.028206 5.838152 3.683343 6.999630 2.775104 2.442575 1.405215 2.403443 0.000000 4.008079 4.816912 4.874767 4.222344 7.333511 5.189817 4.168252 6.360712 2.413118 2.821856 2.427238 1.389223 1.391920 0.000000 2.651718 1.373703 3.191941 3.164686 3.573839 2.747535 4.331703 2.448486 4.011379 4.611121 5.910221 4.925981 6.566257 6.149008 0.000000 5.150424 5.510505 5.262631 6.248305 8.834565 6.725751 2.782380 7.716778 3.674640 2.411448 1.401428 4.190013 2.449812 3.717384 6.776143 0.000000 3.717715 2.401891 4.489843 3.831656 2.305997 2.306061 5.530991 1.422075 4.955065 5.663483 6.855402 5.622887 7.352894 6.812245 1.389634 7.768420 0.000000 5.284013 5.468046 5.114416 6.574279 8.980139 6.997194 2.414287 7.829602 4.155887 2.763829 2.417671 5.019965 3.712250 4.844738 6.581949 1.387412 7.668487 0.000000 3.211838 2.375626 3.115664 3.856104 4.721857 4.136749 4.572089 3.722117 4.720099 5.151435 6.530406 5.803658 7.353879 7.044062 1.389958 7.260427 2.415986 6.847777 0.000000 4.330542 4.434111 3.995282 5.724582 8.146304 6.268593 1.352649 6.955047 3.598313 2.316328 2.730390 4.751347 4.135220 4.967158 5.432674 2.366424 6.605269 1.380154 5.556077 0.000000 4.897741 3.669319 5.452778 4.927974 2.712328 3.563718 6.686801 2.430388 6.273980 6.953103 8.186326 6.969669 8.731933 8.188794 2.407124 9.046504 1.394898 8.836806 2.789822 7.699203 0.000000 4.525737 3.652097 4.391085 4.947032 4.932934 4.949125 5.918172 4.211605 6.090090 6.542730 7.916113 7.116297 8.732726 8.382607 2.407186 8.614153 2.789610 8.134762 1.394895 6.820351 2.415900 0.000000 5.226673 4.153112 5.412387 5.401883 4.106727 4.721052 6.850538 3.710084 6.755073 7.328836 8.651604 7.621586 9.345827 8.887464 2.779577 9.421633 2.415962 9.042888 2.416081 7.792419 1.394843 1.394839 0.000000 2.863097 3.837193 4.012407 2.421186 6.018101 4.075463 4.547995 5.080069 2.177676 3.426748 3.874075 1.085630 3.374455 2.125904 4.957980 5.275435 5.485700 6.083773 5.893803 5.728011 6.777380 7.111746 7.494975 0.000000 5.617349 6.239862 6.203653 6.164393 8.902590 6.732916 4.575384 7.927119 3.862919 3.431519 2.171359 3.383825 1.087858 2.142143 7.610699 2.705446 8.356440 4.086314 8.412976 4.796971 9.741854 9.790353 10.388182 4.259584 0.000000 4.856860 5.672339 5.795645 4.809130 7.762491 5.709632 5.253971 6.901017 3.399412 3.907604 3.411760 2.151543 2.152827 1.085750 6.957106 4.598972 7.492666 5.815088 7.919836 6.028974 8.858310 9.222426 9.639819 2.444326 2.464669 0.000000 6.139741 6.512394 6.303446 7.151274 9.651989 7.532322 3.869962 8.580869 4.566605 3.408855 2.168877 4.847160 2.705681 4.091237 7.796484 1.087644 8.732382 2.138900 8.329448 3.354262 10.031027 9.682226 10.457885 5.912466 2.505038 4.791985 0.000000 6.322964 6.431916 6.065349 7.638650 9.873037 7.946746 3.388841 8.745402 5.239132 3.846971 3.407710 6.083344 4.602948 5.821698 7.476272 2.157683 8.556023 1.083577 7.662416 2.152315 9.673741 8.893086 9.824584 7.153458 4.800022 6.744917 2.477161 0.000000 3.068699 2.632753 2.507959 3.962679 5.694623 4.818107 3.996329 4.612165 4.484437 4.741058 6.135127 5.697720 7.073150 6.889069 2.166962 6.767908 3.407960 6.251297 1.084793 4.909125 3.874132 2.138047 3.389295 5.915941 8.124336 7.829382 7.853811 7.030584 0.000000 4.838723 4.780958 4.283618 6.282873 8.465706 6.759742 2.061413 7.287809 4.433177 3.271503 3.814288 5.683475 5.218515 6.009642 5.560247 3.364218 6.764470 2.148761 5.451170 1.084991 7.716791 6.595835 7.643470 6.604611 5.874335 7.081005 4.270047 2.499108 4.723724 0.000000 5.810040 4.573687 6.473048 5.693352 2.439385 3.935225 7.646996 2.688209 7.112658 7.837176 9.010860 7.684009 9.469027 8.866752 3.407354 9.893413 2.177900 9.738686 3.876337 8.651228 1.087086 3.385786 2.131233 7.413136 10.448182 9.457621 10.842806 10.572093 4.960335 8.694458 0.000000 5.225123 4.527120 4.813155 5.703258 5.995460 6.014060 6.399074 5.297627 6.796361 7.154880 8.542101 7.891690 9.440026 9.153366 3.392401 9.153493 3.875643 8.557006 2.154199 7.198998 3.399964 1.086047 2.153853 7.924199 10.497182 10.027133 10.234264 9.249061 2.457488 6.841431 4.276418 0.000000 6.280530 5.239122 6.399808 6.393242 4.760971 5.678770 7.882098 4.582754 7.834048 8.401547 9.728432 8.689458 10.431853 9.963811 3.865607 10.473811 3.400380 10.049148 3.400009 8.780888 2.154413 2.153694 1.086031 8.527865 11.473645 10.701742 11.512581 10.797274 4.282097 8.564827 2.445685 2.480047 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4764091 0.1616099 0.1452705</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.75649 -14.21029 -14.01403 -10.00471 -9.97571 -9.97100 -9.95601 -9.95559 -9.94689 -9.94447 -9.94395 -9.94150 -9.93758 -9.93629 -9.93476 -9.93421 -9.93002 -9.92808 -7.94965 -5.96866 -5.96811 -5.96478 -1.13909 -1.11742 -1.00589 -0.97460 -0.96667 -0.90686 -0.83411 -0.82079 -0.78065 -0.76060 -0.74000 -0.72552 -0.71531 -0.67044 -0.64579 -0.62260 -0.61090 -0.60334 -0.57260 -0.54303 -0.53360 -0.50792 -0.49495 -0.48801 -0.48521 -0.47778 -0.46895 -0.46509 -0.44928 -0.44479 -0.43115 -0.42447 -0.41559 -0.41123 -0.40984 -0.39768 -0.39357 -0.38215 -0.36990 -0.36609 -0.35310 -0.34238 -0.34036 -0.33871 -0.32282 -0.31308 -0.30115 -0.27910 -0.27083 -0.26683 -0.26419 -0.26130 -0.25960 -0.24849 -0.24099 -0.24016 -0.21859 -0.21335</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.12752 -0.11974 -0.07330 -0.06953 -0.05593 -0.04025 -0.01998 0.01609 0.03803 0.04769 0.07304 0.08569 0.09276 0.09593 0.09833 0.11151 0.11798 0.12227 0.12520 0.12622 0.12785 0.14279 0.14902 0.15550 0.16107 0.17777 0.18581 0.18710 0.19851 0.20940 0.21650 0.22660 0.23222 0.23584 0.24028 0.24550 0.25171 0.26091 0.26498 0.26891 0.27114 0.28766 0.29386 0.30701 0.30867 0.31209 0.31471 0.32472 0.33379 0.33679 0.33984 0.34257 0.35344 0.35667 0.36062 0.36302 0.36528 0.37111 0.37426 0.37643 0.37954 0.38169 0.38372 0.38856 0.39823 0.40498 0.40723 0.41684 0.42871 0.43669 0.45107 0.46243 0.46811 0.47911 0.49720 0.50712 0.51554 0.53837 0.54168 0.54834 0.55642 0.56015 0.57416 0.57800 0.58537 0.59564 0.60679 0.61978 0.62233 0.62614 0.63775 0.64438 0.65729 0.66357 0.67188 0.68399 0.68811 0.69667 0.70492 0.72109 0.73074 0.73590 0.75989 0.77178 0.78658 0.80706 0.81187 0.83343 0.84008 0.84832 0.88050 0.88692 0.89564 0.90840 0.92028 0.92891 0.94406 0.95882 0.96894 0.97233 0.98345 0.99664 1.00813 1.03853 1.08436 1.09346 1.10242 1.11815 1.13075 1.14169 1.15825 1.20938 1.22364 1.24037 1.26253 1.29323 1.37609 1.40739 1.41897 1.45332 1.47404 1.54227 1.61728 1.62473 1.77269 1.80373 5.06057 5.14885 5.19373 7.40287 22.23042 22.25447 22.43518 22.51386 22.51963 22.55665 22.56571 22.57804 22.63775 22.64619 22.65025 22.70207 22.72295 22.76604 22.78758 31.35613 31.54599 41.47910 41.51168 41.52875 41.55997 41.59387 191.66670</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.612501"
                                 y3="1.793111"
                                 z3="0.992498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.711656"
                                 y3="1.847516"
                                 z3="-0.276223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.71523"
                                 y3="2.515008"
                                 z3="0.439139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.230791"
                                 y3="-1.043202"
                                 z3="0.047592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.626471"
                                 y3="-0.304577"
                                 z3="-1.22316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.838472"
                                 y3="0.122012"
                                 z3="-0.534367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.473951"
                                 y3="-1.681966"
                                 z3="-1.38787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.099256"
                                 y3="-2.034717"
                                 z3="0.594396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.33655"
                                 y3="-2.33049"
                                 z3="-0.804609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.241936"
                                 y3="0.261955"
                                 z3="-0.592651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.496782"
                                 y3="-1.886703"
                                 z3="0.551353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.071652"
                                 y3="-0.734448"
                                 z3="-0.042454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.808585"
                                 y3="2.303604"
                                 z3="1.530722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.550568"
                                 y3="2.407402"
                                 z3="-0.706088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.761215"
                                 y3="3.599525"
                                 z3="0.575893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.480038"
                                 y3="0.225922"
                                 z3="-1.660106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.200579"
                                 y3="-2.272032"
                                 z3="-1.953844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.629178"
                                 y3="-2.918669"
                                 z3="1.036722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.192885"
                                 y3="-3.41013"
                                 z3="-0.926269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.658367"
                                 y3="1.154152"
                                 z3="-1.068118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.139972"
                                 y3="-2.661966"
                                 z3="0.980498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.158935"
                                 y3="-0.613671"
                                 z3="-0.074489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2358999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6NO2S.C6H4NO3/c11-13(12)8-5-1-3-7-4-2-6-10-9(7)8;8-6-4-2-1-3-5(6)7(9)10/h1-6H;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,16,12,20,11,9,10,7,3,4,1;23,22,21,19,17,15,8,2,5,6/E:(11,12);(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:33S3O1O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s5s6;s1;s7s9;s10;s9;s11;s12s13;s2;s11;s8s15;s16;s15;s7s18;s17;s19;s21s22;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.063351 0.000000 1.615080 2.968393 0.000000 1.625904 2.962898 2.778039 0.000000 5.179315 4.216765 6.697404 4.834092 0.000000 3.163369 2.777197 4.744634 3.126021 2.276463 0.000000 3.073656 3.303813 3.186375 4.631067 6.482685 4.471929 0.000000 3.901105 2.992533 5.404161 3.662584 1.295150 1.290093 5.390367 0.000000 1.888080 3.105889 2.928468 2.841313 5.279114 3.004994 2.434274 4.174479 0.000000 2.863802 3.565909 3.437512 4.152028 6.011105 3.843961 1.381555 4.975011 1.424119 0.000000 4.198382 4.881559 4.805092 5.283032 6.622374 4.564540 2.491909 5.772935 2.445309 1.451732 0.000000 2.801741 4.097154 3.987686 3.024477 5.183203 3.016006 3.728162 4.260229 1.387922 2.485687 2.856693 0.000000 4.681938 5.582650 5.518950 5.377653 6.554291 4.573222 3.776748 5.843797 2.794981 2.492709 1.431924 2.453378 0.000000 4.142864 5.266710 5.193910 4.446046 5.886010 3.895991 4.247749 5.170136 2.418189 2.867222 2.460346 1.429459 1.396479 0.000000 2.894273 1.370577 3.847936 3.102032 3.663714 2.904363 4.671438 2.547654 4.146575 4.826718 6.084693 4.869129 6.616176 6.105513 0.000000 5.320840 5.738848 5.692759 6.568472 7.622038 5.706527 2.859133 6.829910 3.741769 2.459053 1.433188 4.288758 2.522911 3.790269 7.013018 0.000000 3.727374 2.481689 4.985732 3.481187 2.372158 2.386220 5.553973 1.476716 4.623276 5.433957 6.495447 4.993501 6.778508 6.125174 1.437245 7.508780 0.000000 5.411229 5.554561 5.515390 6.862127 7.988964 6.131797 2.450552 7.124363 4.204362 2.780913 2.444575 5.092171 3.778107 4.903637 6.886373 1.395562 7.579863 0.000000 3.724496 2.400043 4.202736 3.857664 4.797822 4.310344 5.546845 3.823643 5.281393 5.917084 7.264236 6.083700 7.887853 7.384602 1.426999 8.123038 2.448181 7.836279 0.000000 4.414039 4.422707 4.361138 5.976116 7.431372 5.552942 1.345348 6.438575 3.644763 2.332388 2.798476 4.817263 4.227958 5.041012 5.777426 2.437910 6.649714 1.433337 6.592746 0.000000 4.965950 3.754560 6.116441 4.458539 2.753285 3.606372 6.934278 2.461622 5.985469 6.842509 7.893969 6.255524 8.116265 7.385324 2.481541 8.908824 1.411628 8.965372 2.826570 8.012438 0.000000 4.952334 3.695741 5.485334 4.743585 4.996254 5.082406 6.923590 4.297407 6.497951 7.225364 8.531509 7.145556 9.055811 8.449897 2.469814 9.427924 2.822005 9.180225 1.406001 7.962202 2.447533 0.000000 5.472336 4.225089 6.324780 5.001124 4.150781 4.800843 7.526298 3.766105 6.798432 7.625686 8.809211 7.220636 9.157930 8.451416 2.859008 9.779184 2.441843 9.686406 2.446758 8.592212 1.408532 1.418018 0.000000 2.887250 4.263323 4.173659 2.490370 4.933348 2.951793 4.590542 4.045895 2.157502 3.465927 3.950150 1.093879 3.449766 2.207157 4.758003 5.381703 4.724930 6.151249 5.913456 5.772280 5.846778 6.831160 6.803076 0.000000 5.778190 6.623270 6.580935 6.431785 7.289804 5.462702 4.668290 6.706255 3.891351 3.481038 2.184360 3.448881 1.096371 2.166007 7.646014 2.761875 7.736304 4.146520 8.941111 4.891949 9.051184 10.093315 10.143902 4.360794 0.000000 4.981851 6.137386 6.084289 4.992545 6.180544 4.418972 5.341328 5.624219 3.405466 3.961159 3.454713 2.180879 2.167712 1.094072 6.837700 4.685913 6.684480 5.889310 8.129584 6.115707 7.845317 9.098231 8.973265 2.530588 2.503281 0.000000 6.314796 6.759772 6.729208 7.469634 8.279502 6.457031 3.954996 7.595717 4.629293 3.459396 2.189875 4.944717 2.769814 4.158233 7.998987 1.095868 8.394980 2.174020 9.154100 3.444075 9.780467 10.435068 10.718081 6.026659 2.555958 4.875744 0.000000 6.448514 6.471295 6.451196 7.929894 8.882915 7.126649 3.418338 8.069014 5.297198 3.873312 3.449133 6.170949 4.690626 5.900769 7.793653 2.175863 8.507214 1.093843 8.685453 2.190607 9.870918 10.023137 10.561075 7.236592 4.886360 6.842897 2.530643 0.000000 3.718403 2.583391 3.763984 4.140582 5.755740 4.981908 5.293671 4.698232 5.369959 5.863756 7.275190 6.339927 8.040306 7.644910 2.157422 8.036478 3.428974 7.606741 1.094531 6.271074 3.920741 2.188260 3.449801 6.271714 9.107863 8.470865 9.106081 8.406349 0.000000 4.929798 4.686407 4.639959 6.542682 7.980963 6.231360 2.074310 6.976470 4.506183 3.310562 3.894243 5.766541 5.323018 6.099161 5.997251 3.433333 7.000492 2.200171 6.617796 1.095930 8.298921 7.977166 8.731723 6.660965 5.977915 7.181789 4.357804 2.526264 6.163707 0.000000 5.742303 4.633319 7.014628 5.100508 2.398299 3.866146 7.665525 2.626103 6.551914 7.439950 8.360141 6.631606 8.435943 7.648117 3.459233 9.400007 2.159218 9.567917 3.919651 8.725301 1.093389 3.448999 2.188516 6.161394 9.300870 7.983284 10.198005 10.474830 5.013565 9.082673 0.000000 5.736660 4.567176 6.030952 5.547020 6.063114 6.158312 7.672087 5.392198 7.387523 8.079915 9.430797 8.089731 10.013296 9.423287 3.457462 10.285757 3.916919 9.949727 2.169571 8.668790 3.439561 1.094940 2.183215 7.768203 11.065696 10.089536 11.318007 10.755901 2.524509 8.580910 4.357927 0.000000 6.520637 5.319169 7.346091 5.933704 4.796606 5.741040 8.619995 4.631335 7.851323 8.707133 9.871936 8.205259 10.174807 9.423547 3.953443 10.850804 3.431937 10.766823 3.439246 9.677023 2.170275 2.185187 1.094439 7.722275 11.145368 9.886510 11.776450 11.632742 4.359701 9.798074 2.522736 2.519285 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4493779 0.1619587 0.1480898</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= 245 245 245 245 245 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 68408 LenC2= 11298 LenP2D= 35503.</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= 258 RedAO= T EigKep= 5.37D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 245 245 245 246 246 MxSgAt= 33 MxSgA2= 33.</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">-1458.77748675568</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.16979621104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.607690544638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.36682354750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.802972663537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.52403856908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157215021581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87258104965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.348542480572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.30734640908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.434765359432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.32686198524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019515576156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.46940419007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142542204835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.51549835684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046094166765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52153642810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006038071259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52272037894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001183950843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52281777995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097401010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52284479519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027015237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264741739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000197377802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264291101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004506378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264813199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005220981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264829659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264870357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264875114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264875655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264875686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264875679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.52264875681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1459.52264876</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">1.456543596636e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.601420128877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.597861756836e+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=567072946.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221920 IEndB=      221920 NGot=  2818572288 MDV=  2260186203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2260186203 LenY=  2260119198</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=  33411 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">1.67626075e+00 -1.24854576e+00 -7.22971294e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 8 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066962951 0.015321097 -0.052236921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021895716 -0.005929224 -0.083204051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011062095 -0.151259994 0.079849972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.070118951 0.123747209 0.092890323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045805010 0.025103366 -0.017623093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044877223 0.018856009 -0.002876678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009077785 -0.032652002 -0.012831424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004960605 0.000815192 0.001105100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015614143 0.042590597 -0.009573422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689684 -0.005192482 -0.001887979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017613387 0.010246639 -0.003151533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022931563 -0.006470127 0.006323837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003894627 0.018868004 0.004336923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024459048 0.003779042 -0.008131657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010549827 -0.008491446 0.009646802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017595536 -0.009563080 -0.012128442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013949876 -0.008482568 0.002314259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027197868 0.008810356 -0.009706808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003498519 -0.019214947 0.005038417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037913970 -0.008562887 0.015392371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017902343 -0.002620165 -0.002627014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304212 -0.008331856 0.003249571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009990746 -0.000250171 -0.000460419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008773932 -0.001103855 0.002849149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005541363 -0.000257942 -0.003163284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100558 0.005180676 0.001353309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004495584 0.004603995 -0.000644701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003341167 -0.004742871 -0.003262462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007789554 0.001203113 0.001674112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002823754 -0.007241681 -0.001321228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002351871 0.007462299 -0.003415075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000446585 -0.005477743 0.002521375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005664129 -0.000742551 -0.000299331</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.151259994</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030042335</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">-1459.62960438454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962562239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021237854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62961515404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010468355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962570181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010547768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962618425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000482437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962622792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962625451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962625586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962625600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962625608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62962625609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1459.62962626</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.453743110578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.498719508171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.549111881101e+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=567072946.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221920 IEndB=      221920 NGot=  2818572288 MDV=  2260186203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2260186203 LenY=  2260119198</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=  33411 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="258">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-88.296927 -18.798784 -18.796645 -18.794444 -18.784364 -18.783080 -14.209263 -14.024355 -9.992150 -9.981216 -9.979627 -9.976587 -9.962844 -9.957361 -9.950189 -9.949819 -9.945897 -9.943854 -9.941325 -9.940542 -9.938449 -9.937746 -9.932869 -7.888146 -5.908294 -5.906288 -5.904917 -1.106994 -0.987208 -0.951192 -0.939566 -0.896963 -0.892689 -0.812421 -0.809179 -0.767936 -0.743910 -0.720166 -0.715775 -0.693977 -0.648178 -0.637889 -0.612498 -0.604318 -0.573463 -0.559090 -0.543202 -0.510855 -0.496872 -0.490230 -0.486134 -0.468896 -0.466177 -0.455583 -0.446535 -0.438205 -0.436238 -0.426434 -0.421320 -0.412128 -0.405683 -0.397546 -0.395593 -0.384847 -0.382500 -0.363248 -0.359559 -0.350526 -0.343570 -0.337715 -0.333688 -0.308941 -0.297125 -0.270544 -0.268432 -0.264022 -0.263306 -0.260431 -0.256864 -0.248507 -0.244041 -0.237448 -0.234520 -0.225760 -0.223394 -0.158134 -0.128878 -0.115815 -0.078733 -0.069344 -0.056802 -0.047514 -0.035475 -0.004584 0.006877 0.025168 0.053045 0.077912 0.088349 0.090486 0.100720 0.104264 0.105346 0.116319 0.118237 0.123326 0.128094 0.137741 0.143363 0.145558 0.162992 0.176223 0.180799 0.187767 0.197996 0.213276 0.219106 0.222304 0.229698 0.231927 0.242003 0.243612 0.246138 0.256357 0.258093 0.276394 0.281645 0.298609 0.303625 0.310666 0.312197 0.313537 0.316760 0.323795 0.334023 0.337759 0.341807 0.343587 0.348446 0.349904 0.351225 0.362015 0.364591 0.371372 0.373669 0.374911 0.381248 0.384704 0.390730 0.393460 0.399084 0.407151 0.416767 0.421144 0.422292 0.446618 0.447934 0.458333 0.474230 0.486386 0.491298 0.495247 0.508252 0.514682 0.532383 0.546770 0.555737 0.561448 0.564611 0.577443 0.586687 0.588654 0.590624 0.603037 0.609356 0.618536 0.632021 0.644394 0.657004 0.670033 0.675968 0.695078 0.702665 0.710912 0.711249 0.718544 0.743487 0.759941 0.766386 0.794902 0.801582 0.819017 0.826455 0.844136 0.868676 0.881222 0.889602 0.894568 0.911441 0.923436 0.927816 0.938568 0.945689 0.958801 0.967879 0.975872 0.994828 1.001365 1.015471 1.031312 1.064894 1.100545 1.104538 1.124907 1.135863 1.149482 1.184033 1.185500 1.223140 1.243071 1.268180 1.351854 1.364413 1.398452 1.424660 1.441271 1.507307 1.536225 1.578685 1.729496 1.786276 5.092486 5.121514 5.140653 7.396515 22.232474 22.253753 22.432326 22.512970 22.515025 22.543066 22.550537 22.574253 22.617679 22.629532 22.632718 22.677891 22.698129 22.736928 22.749661 31.342526 31.530174 41.401727 41.432655 41.457804 41.542841 41.565973 191.632921</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">121.097967 29.116226 29.116923 29.117343 29.118273 29.118325 22.046956 22.045178 15.956326 15.952698 15.954134 15.951828 15.955258 15.953354 15.954456 15.954152 15.954354 15.955489 15.955073 15.954225 15.955765 15.955747 15.954328 18.406891 17.468791 17.474203 17.478099 2.493478 2.597205 2.789416 2.650695 1.889810 2.820152 1.610387 1.663530 1.676163 1.832401 1.813595 1.720677 1.765061 2.293938 2.096325 1.620308 1.615036 1.557600 1.789339 1.942943 1.475763 1.729199 1.790631 1.410196 1.634639 1.788929 1.872522 1.630954 1.616299 1.703342 1.952657 1.696326 1.456210 2.038320 1.177640 1.459795 1.682549 1.436481 1.521677 1.360739 1.526656 1.526703 1.550279 1.271769 1.291146 1.714292 2.238609 2.180319 1.979440 1.828569 1.438454 2.114661 2.117360 1.897947 2.150594 1.968497 2.433846 2.047127 2.781006 2.598811 1.634656 1.552434 2.415721 1.649100 1.854573 2.343954 2.901196 2.029788 2.595153 2.636041 2.058009 1.286297 1.242334 1.984998 1.330604 2.238377 1.291519 1.229599 1.273831 1.509241 1.743595 1.472618 1.516006 1.741552 1.989059 1.587004 2.743615 1.233650 1.209783 1.188845 1.406628 1.431007 1.425397 1.491766 1.857152 1.741679 1.420739 1.460825 1.395640 1.564876 1.885613 1.851795 1.480959 1.513086 1.595844 1.913779 2.237739 1.459765 1.859921 1.819998 1.901583 2.176568 1.906411 1.983544 1.591407 1.868106 1.754831 1.930913 1.817224 1.787139 2.039299 2.021054 1.887896 1.665548 2.105333 2.108574 2.110628 1.901280 2.096036 2.353087 2.083434 1.928086 2.357755 2.326241 2.372119 1.825350 2.397331 2.166508 2.465371 2.350902 2.400484 2.301001 2.349752 2.554195 2.177908 2.900488 2.824086 2.653007 2.159667 2.211353 2.578781 2.328750 2.522102 2.855770 2.466256 2.533673 2.347160 2.408674 2.244677 2.351249 2.273279 2.591214 2.358107 2.649262 2.532043 2.655103 2.777787 2.797198 2.761809 2.878358 2.754538 2.843850 2.895825 2.839497 2.690804 2.876818 2.902213 2.919368 2.927282 3.002868 2.934435 2.912837 3.025434 3.044449 2.868077 2.742019 2.812148 2.929765 2.579063 2.771255 3.015783 2.934933 2.711609 2.716118 4.066262 3.807174 3.274912 3.298612 3.101083 4.165831 4.725064 4.856400 5.307052 5.379770 13.896221 13.817657 13.850939 29.730399 57.410682 57.407913 57.407516 57.409020 57.405941 57.402389 57.404172 57.405698 57.396180 57.400305 57.396270 57.401810 57.390005 57.381422 57.382015 80.066721 80.069099 105.856111 105.852954 105.851572 105.839881 105.838780 495.399487</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.453743110578D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16383.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 02:42:56 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">1.078314 -0.453303 -0.491343 -0.518850 -0.207445 -0.177641 0.010720 0.028579 -0.206588 0.081584 0.461540 -0.243423 -0.403360 -0.229338 0.348506 -0.321677 0.210184 -0.170078 -0.319547 -0.383401 -0.329920 -0.209031 -0.210125 0.299395 0.248728 0.253449 0.254366 0.245845 0.307777 0.257326 0.293265 0.248391 0.247103</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="80">-18.78308 -14.20926 -14.02436 -9.99215 -9.98122 -9.97963 -9.97659 -9.96284 -9.95736 -9.95019 -9.94982 -9.94590 -9.94385 -9.94133 -9.94054 -9.93845 -9.93775 -9.93287 -7.88815 -5.90829 -5.90629 -5.90492 -1.10699 -0.98721 -0.95119 -0.93957 -0.89696 -0.89269 -0.81242 -0.80918 -0.76794 -0.74391 -0.72017 -0.71577 -0.69398 -0.64818 -0.63789 -0.61250 -0.60432 -0.57346 -0.55909 -0.54320 -0.51085 -0.49687 -0.49023 -0.48613 -0.46890 -0.46618 -0.45558 -0.44654 -0.43820 -0.43624 -0.42643 -0.42132 -0.41213 -0.40568 -0.39755 -0.39559 -0.38485 -0.38250 -0.36325 -0.35956 -0.35053 -0.34357 -0.33771 -0.33369 -0.30894 -0.29712 -0.27054 -0.26843 -0.26402 -0.26331 -0.26043 -0.25686 -0.24851 -0.24404 -0.23745 -0.23452 -0.22576 -0.22339</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.15813 -0.12888 -0.11582 -0.07873 -0.06934 -0.05680 -0.04751 -0.03548 -0.00458 0.00688 0.02517 0.05305 0.07791 0.08835 0.09049 0.10072 0.10426 0.10535 0.11632 0.11824 0.12333 0.12809 0.13774 0.14336 0.14556 0.16299 0.17622 0.18080 0.18777 0.19800 0.21328 0.21911 0.22230 0.22970 0.23193 0.24200 0.24361 0.24614 0.25636 0.25809 0.27639 0.28164 0.29861 0.30362 0.31067 0.31220 0.31354 0.31676 0.32379 0.33402 0.33776 0.34181 0.34359 0.34845 0.34990 0.35122 0.36202 0.36459 0.37137 0.37367 0.37491 0.38125 0.38470 0.39073 0.39346 0.39908 0.40715 0.41677 0.42114 0.42229 0.44662 0.44793 0.45833 0.47423 0.48639 0.49130 0.49525 0.50825 0.51468 0.53238 0.54677 0.55574 0.56145 0.56461 0.57744 0.58669 0.58865 0.59062 0.60304 0.60936 0.61854 0.63202 0.64439 0.65700 0.67003 0.67597 0.69508 0.70266 0.71091 0.71125 0.71854 0.74349 0.75994 0.76639 0.79490 0.80158 0.81902 0.82645 0.84414 0.86868 0.88122 0.88960 0.89457 0.91144 0.92344 0.92782 0.93857 0.94569 0.95880 0.96788 0.97587 0.99483 1.00136 1.01547 1.03131 1.06489 1.10055 1.10454 1.12491 1.13586 1.14948 1.18403 1.18550 1.22314 1.24307 1.26818 1.35185 1.36441 1.39845 1.42466 1.44127 1.50731 1.53623 1.57868 1.72950 1.78628 5.09249 5.12151 5.14065 7.39652 22.23247 22.25375 22.43233 22.51297 22.51502 22.54307 22.55054 22.57425 22.61768 22.62953 22.63272 22.67789 22.69813 22.73693 22.74966 31.34253 31.53017 41.40173 41.43266 41.45780 41.54284 41.56597 191.63292</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="258">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="258">-88.29693 -18.79878 -18.79665 -18.79444 -18.78436 -18.78308 -14.20926 -14.02436 -9.99215 -9.98122 -9.97963 -9.97659 -9.96284 -9.95736 -9.95019 -9.94982 -9.94590 -9.94385 -9.94133 -9.94054 -9.93845 -9.93775 -9.93287 -7.88815 -5.90829 -5.90629 -5.90492 -1.10699 -0.98721 -0.95119 -0.93957 -0.89696 -0.89269 -0.81242 -0.80918 -0.76794 -0.74391 -0.72017 -0.71577 -0.69398 -0.64818 -0.63789 -0.61250 -0.60432 -0.57346 -0.55909 -0.54320 -0.51085 -0.49687 -0.49023 -0.48613 -0.46890 -0.46618 -0.45558 -0.44654 -0.43820 -0.43624 -0.42643 -0.42132 -0.41213 -0.40568 -0.39755 -0.39559 -0.38485 -0.38250 -0.36325 -0.35956 -0.35053 -0.34357 -0.33771 -0.33369 -0.30894 -0.29712 -0.27054 -0.26843 -0.26402 -0.26331 -0.26043 -0.25686 -0.24851 -0.24404 -0.23745 -0.23452 -0.22576 -0.22339 -0.15813 -0.12888 -0.11582 -0.07873 -0.06934 -0.05680 -0.04751 -0.03548 -0.00458 0.00688 0.02517 0.05305 0.07791 0.08835 0.09049 0.10072 0.10426 0.10535 0.11632 0.11824 0.12333 0.12809 0.13774 0.14336 0.14556 0.16299 0.17622 0.18080 0.18777 0.19800 0.21328 0.21911 0.22230 0.22970 0.23193 0.24200 0.24361 0.24614 0.25636 0.25809 0.27639 0.28164 0.29861 0.30362 0.31067 0.31220 0.31354 0.31676 0.32379 0.33402 0.33776 0.34181 0.34359 0.34845 0.34990 0.35122 0.36202 0.36459 0.37137 0.37367 0.37491 0.38125 0.38470 0.39073 0.39346 0.39908 0.40715 0.41677 0.42114 0.42229 0.44662 0.44793 0.45833 0.47423 0.48639 0.49130 0.49525 0.50825 0.51468 0.53238 0.54677 0.55574 0.56145 0.56461 0.57744 0.58669 0.58865 0.59062 0.60304 0.60936 0.61854 0.63202 0.64439 0.65700 0.67003 0.67597 0.69508 0.70266 0.71091 0.71125 0.71854 0.74349 0.75994 0.76639 0.79490 0.80158 0.81902 0.82645 0.84414 0.86868 0.88122 0.88960 0.89457 0.91144 0.92344 0.92782 0.93857 0.94569 0.95880 0.96788 0.97587 0.99483 1.00136 1.01547 1.03131 1.06489 1.10055 1.10454 1.12491 1.13586 1.14948 1.18403 1.18550 1.22314 1.24307 1.26818 1.35185 1.36441 1.39845 1.42466 1.44127 1.50731 1.53623 1.57868 1.72950 1.78628 5.09249 5.12151 5.14065 7.39652 22.23247 22.25375 22.43233 22.51297 22.51502 22.54307 22.55054 22.57425 22.61768 22.62953 22.63272 22.67789 22.69813 22.73693 22.74966 31.34253 31.53017 41.40173 41.43266 41.45780 41.54284 41.56597 191.63292</array>
                        <matrix cols="258"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">0.74112 1.22724 0.97935 1.00351 1.16612 0.60013 1.79652 1.79577 1.79668 0.20970 0.20864 0.20984 0.68673 0.69098 0.68476 0.47934 0.29888 0.46220 1.13268 0.85895 0.97495 0.93381 1.00138 1.25034 1.06334 0.24293 0.45525 0.42316 1.13291 0.85882 0.98880 1.01584 1.18727 0.98894 1.06723 0.46465 0.35899 0.39607 1.13287 0.85886 0.98429 1.01207 1.06969 1.03287 1.15155 0.41791 0.38876 0.45686 1.13277 0.85883 0.99087 0.93161 1.23724 1.08339 0.96392 0.39137 0.33488 0.28716 1.13275 0.85881 0.98840 0.94271 0.89781 1.23393 1.15747 0.18166 0.41357 0.38479 1.15978 0.83023 0.89097 0.76717 1.05467 0.96193 0.90058 0.22843 -0.01548 0.21238 1.15966 0.83049 0.89319 0.65345 0.96231 0.98285 0.96425 0.11269 0.21901 0.20321 1.17447 0.81368 0.75168 0.64349 0.79351 0.91760 0.85129 0.04553 0.01876 0.14533 1.17433 0.81375 0.76219 0.40751 0.88433 0.87972 0.82893 -0.00256 0.09537 0.10931 1.17435 0.81386 0.75901 0.41203 0.87147 0.92040 0.81870 -0.12636 -0.18217 0.09570 1.17441 0.81399 0.76090 0.55217 0.90101 0.90847 0.79572 0.11633 0.00777 0.19293 1.17440 0.81400 0.75668 0.56549 0.89448 0.91199 0.80004 0.18677 0.07621 0.21398 1.17440 0.81412 0.75640 0.54147 0.86440 0.94577 0.79680 0.02543 0.15855 0.15668 1.17444 0.81397 0.77416 0.32180 0.81178 0.90241 0.81998 -0.02938 0.05110 0.15475 1.17441 0.81402 0.75871 0.54130 0.88115 0.93212 0.78970 0.16355 0.06622 0.18558 1.17439 0.81392 0.76748 0.36909 0.90032 0.82823 0.84096 -0.13102 -0.01192 0.14989 1.17440 0.81415 0.75742 0.51587 0.88071 0.92260 0.80866 0.11246 -0.02723 0.20626 1.17442 0.81404 0.76047 0.55147 0.92235 0.90164 0.77832 0.01154 0.16796 0.20455 1.17444 0.81412 0.77385 0.50686 0.84308 0.95691 0.77544 0.16444 0.16377 0.18702 1.17439 0.81404 0.75850 0.55906 0.90305 0.91812 0.79132 0.06230 0.15190 0.19237 1.17444 0.81413 0.76106 0.52826 0.92645 0.89171 0.77906 0.02509 0.10217 0.19677 1.17441 0.81415 0.75745 0.54191 0.94876 0.87183 0.78223 0.13886 0.00851 0.17165 0.50442 0.18944 0.51307 0.24235 0.51297 0.23933 0.51341 0.23492 0.51242 0.24945 0.50830 0.22080 0.51434 0.23101 0.50661 0.21115 0.51366 0.24423 0.51370 0.24317</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.962506 -0.336778 -0.459522 -0.505725 -0.212028 -0.191908 0.009349 0.018893 -0.155329 0.047123 0.442999 -0.223697 -0.394041 -0.234025 0.204992 -0.306775 0.298653 -0.165290 -0.286754 -0.359936 -0.325052 -0.199131 -0.209779 0.306138 0.244575 0.247707 0.251670 0.238135 0.270897 0.254649 0.282241 0.242108 0.243134</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04022876e+00 1.53701090e-03 -8.61113901e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6440 0.0039 -2.1887</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4324</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.8484 -130.5973 -152.1836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.1656 -12.7675 9.4834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">35.6947 -7.0542 -28.6406 13.1656 -12.7675 9.4834</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.3551 60.5116 -71.6948 16.3228 -12.2978 -59.3250 12.0367 17.4605 -11.6357 22.2939</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5822.6134 -1668.9380 -1342.1956 -11.0107 -208.9703 -60.8076 176.6101 95.8146 159.4859 -1287.2904 -1423.9465 -549.7194 37.2382 -69.5159 -25.0686</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1459.6296263</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.435E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.175E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">26.5381631,-5.244614,-21.293549,9.788331,-9.4923004,7.050691</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10N2O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0402288 0.001537 -0.8611139</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.13568863"
                        y3="-0.50259633"
                        z3="1.62376986">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000045161 0.000039326 -0.000001167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021759 -0.000015595 0.000008200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012264 -0.000011359 0.000008664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014798 -0.000006002 0.000004763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009808 0.000011021 -0.000015637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026367 0.000005066 -0.000012651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006288 -0.000019209 -0.000010108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030472 -0.000028293 0.000031742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007853 -0.000009599 -0.000011329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008883 0.000026348 0.000001224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021270 -0.000007925 0.000012875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005774 -0.000004493 -0.000001931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003620 -0.000001194 -0.000000115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000381 0.000003258 -0.000005775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017880 0.000001295 -0.000014747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004217 -0.000012036 -0.000006563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013266 0.000006599 -0.000004588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012702 0.000011992 -0.000003433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013513 0.000003717 0.000001486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000016056 0.000003637 0.000010097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004712 0.000008038 0.000004557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001703 0.000004787 0.000002253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000554 0.000000057 -0.000000502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005285 0.000005053 -0.000001688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000294 -0.000002442 -0.000002803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002123 -0.000000287 -0.000002254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001874 0.000001127 -0.000000105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002616 -0.000005057 0.000004142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004710 -0.000001136 0.000000848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001780 -0.000000995 -0.000001424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002389 -0.000003652 -0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001755 0.000000132 0.000000987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000542 -0.000002180 0.000005042</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.88580177"
                        y3="-1.30543913"
                        z3="0.02082883"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.61027554"
                        y3="-1.73941196"
                        z3="2.54764013"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.85243745"
                        y3="0.60750941"
                        z3="2.28318962"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.60749873"
                        y3="1.96314132"
                        z3="-2.01221141"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.81089494"
                        y3="1.36151583"
                        z3="-0.7502496"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.39394357"
                        y3="-1.687113"
                        z3="-0.09220448"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.03355317"
                        y3="1.20650409"
                        z3="-1.13158596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.57332775"
                        y3="0.41700455"
                        z3="0.81607361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54200201"
                        y3="-0.32451312"
                        z3="0.0812698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6493607"
                        y3="0.43096367"
                        z3="-0.4759895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61250141"
                        y3="1.79311089"
                        z3="0.99249805"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.71165571"
                        y3="1.84751565"
                        z3="-0.27622333"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.71523014"
                        y3="2.51500821"
                        z3="0.43913884"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.23079126"
                        y3="-1.04320164"
                        z3="0.04759214"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6264707"
                        y3="-0.30457704"
                        z3="-1.22315951"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.83847187"
                        y3="0.12201164"
                        z3="-0.53436655"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.47395064"
                        y3="-1.6819664"
                        z3="-1.38786958"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.09925587"
                        y3="-2.03471652"
                        z3="0.59439613"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.33655025"
                        y3="-2.33049023"
                        z3="-0.80460925"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.2419363"
                        y3="0.26195454"
                        z3="-0.59265053"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.49678151"
                        y3="-1.88670262"
                        z3="0.55135316"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.0716523"
                        y3="-0.7344481"
                        z3="-0.04245409"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.80858509"
                        y3="2.30360447"
                        z3="1.53072237"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.55056763"
                        y3="2.40740184"
                        z3="-0.70608766"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.7612152"
                        y3="3.59952499"
                        z3="0.57589272"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.48003766"
                        y3="0.22592188"
                        z3="-1.66010557"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.20057863"
                        y3="-2.27203204"
                        z3="-1.95384374"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.62917783"
                        y3="-2.91866911"
                        z3="1.0367222"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.19288535"
                        y3="-3.41013042"
                        z3="-0.92626891"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.65836703"
                        y3="1.15415183"
                        z3="-1.06811771"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.13997187"
                        y3="-2.6619665"
                        z3="0.98049848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.1589347"
                        y3="-0.61367064"
                        z3="-0.07448857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2358999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6NO2S.C6H4NO3/c11-13(12)8-5-1-3-7-4-2-6-10-9(7)8;8-6-4-2-1-3-5(6)7(9)10/h1-6H;1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,16,12,20,11,9,10,7,3,4,1;23,22,21,19,17,15,8,2,5,6/E:(11,12);(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:33S3O1O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s5s6;s1;s7s9;s10;s9;s11;s12s13;s2;s11;s8s15;s16;s15;s7s18;s17;s19;s21s22;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154700</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10N2O5S)]</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="0.13569"
                        y3="-0.5026"
                        z3="1.62377"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8858"
                        y3="-1.30544"
                        z3="0.02083"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.61028"
                        y3="-1.73941"
                        z3="2.54764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.85244"
                        y3="0.60751"
                        z3="2.28319"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.6075"
                        y3="1.96314"
                        z3="-2.01221"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.8109"
                        y3="1.36152"
                        z3="-0.75025"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.39394"
                        y3="-1.68711"
                        z3="-0.0922"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.03355"
                        y3="1.2065"
                        z3="-1.13159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.57333"
                        y3="0.41701"
                        z3="0.81607"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5420"
                        y3="-0.32451"
                        z3="0.08127"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.64936"
                        y3="0.43096"
                        z3="-0.47599"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6125"
                        y3="1.79311"
                        z3="0.9925"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.71166"
                        y3="1.84752"
                        z3="-0.27622"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.71523"
                        y3="2.51501"
                        z3="0.43914"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.23079"
                        y3="-1.0432"
                        z3="0.04759"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.62647"
                        y3="-0.30458"
                        z3="-1.22316"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.83847"
                        y3="0.12201"
                        z3="-0.53437"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.47395"
                        y3="-1.68197"
                        z3="-1.38787"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.09926"
                        y3="-2.03472"
                        z3="0.5944"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.33655"
                        y3="-2.33049"
                        z3="-0.80461"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.24194"
                        y3="0.26196"
                        z3="-0.59265"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.49678"
                        y3="-1.8867"
                        z3="0.55135"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.07165"
                        y3="-0.73445"
                        z3="-0.04245"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.80859"
                        y3="2.3036"
                        z3="1.53072"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.55057"
                        y3="2.4074"
                        z3="-0.70609"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.76122"
                        y3="3.59953"
                        z3="0.57589"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.48004"
                        y3="0.22592"
                        z3="-1.66011"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.20058"
                        y3="-2.27203"
                        z3="-1.95384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.62918"
                        y3="-2.91867"
                        z3="1.03672"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.19288"
                        y3="-3.41013"
                        z3="-0.92627"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.65837"
                        y3="1.15415"
                        z3="-1.06812"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.13997"
                        y3="-2.66197"
                        z3="0.9805"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.15893"
                        y3="-0.61367"
                        z3="-0.07449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <formula concise="C 15 H 10 N 2 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2358999999998</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/C9H6NO2S.C6H4NO3/c11-13(12)8-5-1-3-7-4-2-6-10-9(7)8;8-6-4-2-1-3-5(6)7(9)10/h1-6H;1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,16,12,20,11,9,10,7,3,4,1;23,22,21,19,17,15,8,2,5,6/E:(11,12);(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:33S3O1O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s5s6;s1;s7s9;s10;s9;s11;s12s13;s2;s11;s8s15;s16;s15;s7s18;s17;s19;s21s22;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/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-12381.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=000154700-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000154700</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="33">0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000097 0.000035 0.076331 0.029672</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.295227e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2036.2348656500</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.135689"
                                 y3="-0.502596"
                                 z3="1.62377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.885802"
                                 y3="-1.305439"
                                 z3="0.020829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.610276"
                                 y3="-1.739412"
                                 z3="2.54764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.852437"
                                 y3="0.607509"
                                 z3="2.28319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.607499"
                                 y3="1.963141"
                                 z3="-2.012211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.810895"
                                 y3="1.361516"
                                 z3="-0.75025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.393944"
                                 y3="-1.687113"
                                 z3="-0.092204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.033553"
                                 y3="1.206504"
                                 z3="-1.131586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.573328"
                                 y3="0.417005"
                                 z3="0.816074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.542002"
                                 y3="-0.324513"
                                 z3="0.08127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.649361"
                                 y3="0.430964"
                                 z3="-0.475989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.612501"
                                 y3="1.793111"
                                 z3="0.992498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.711656"
                                 y3="1.847516"
                                 z3="-0.276223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.71523"
                                 y3="2.515008"
                                 z3="0.439139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.230791"
                                 y3="-1.043202"
                                 z3="0.047592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.626471"
                                 y3="-0.304577"
                                 z3="-1.22316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.838472"
                                 y3="0.122012"
                                 z3="-0.534367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.473951"
                                 y3="-1.681966"
                                 z3="-1.38787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.099256"
                                 y3="-2.034717"
                                 z3="0.594396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.33655"
                                 y3="-2.33049"
                                 z3="-0.804609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.241936"
                                 y3="0.261955"
                                 z3="-0.592651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.496782"
                                 y3="-1.886703"
                                 z3="0.551353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.071652"
                                 y3="-0.734448"
                                 z3="-0.042454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.808585"
                                 y3="2.303604"
                                 z3="1.530722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.550568"
                                 y3="2.407402"
                                 z3="-0.706088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.761215"
                                 y3="3.599525"
                                 z3="0.575893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.480038"
                                 y3="0.225922"
                                 z3="-1.660106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.200579"
                                 y3="-2.272032"
                                 z3="-1.953844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.629178"
                                 y3="-2.918669"
                                 z3="1.036722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.192885"
                                 y3="-3.41013"
                                 z3="-0.926269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.658367"
                                 y3="1.154152"
                                 z3="-1.068118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.139972"
                                 y3="-2.661966"
                                 z3="0.980498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.158935"
                                 y3="-0.613671"
                                 z3="-0.074489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2358999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6NO2S.C6H4NO3/c11-13(12)8-5-1-3-7-4-2-6-10-9(7)8;8-6-4-2-1-3-5(6)7(9)10/h1-6H;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,16,12,20,11,9,10,7,3,4,1;23,22,21,19,17,15,8,2,5,6/E:(11,12);(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:33S3O1O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s5s6;s1;s7s9;s10;s9;s11;s12s13;s2;s11;s8s15;s16;s15;s7s18;s17;s19;s21s22;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.063352 0.000000 1.615080 2.968393 0.000000 1.625903 2.962897 2.778039 0.000000 5.179314 4.216765 6.697404 4.834093 0.000000 3.163369 2.777197 4.744635 3.126022 2.276463 0.000000 3.073656 3.303814 3.186375 4.631066 6.482686 4.471930 0.000000 3.901105 2.992532 5.404161 3.662584 1.295150 1.290092 5.390368 0.000000 1.888080 3.105889 2.928468 2.841313 5.279114 3.004994 2.434274 4.174479 0.000000 2.863802 3.565909 3.437512 4.152028 6.011105 3.843961 1.381555 4.975011 1.424119 0.000000 4.198382 4.881560 4.805091 5.283032 6.622374 4.564540 2.491909 5.772935 2.445309 1.451732 0.000000 2.801740 4.097154 3.987686 3.024476 5.183202 3.016006 3.728162 4.260229 1.387922 2.485687 2.856693 0.000000 4.681938 5.582650 5.518950 5.377654 6.554292 4.573223 3.776749 5.843797 2.794981 2.492710 1.431924 2.453378 0.000000 4.142863 5.266710 5.193910 4.446046 5.886010 3.895991 4.247749 5.170135 2.418189 2.867221 2.460345 1.429459 1.396479 0.000000 2.894274 1.370576 3.847936 3.102032 3.663713 2.904363 4.671439 2.547654 4.146576 4.826717 6.084693 4.869128 6.616176 6.105513 0.000000 5.320841 5.738849 5.692759 6.568472 7.622038 5.706528 2.859133 6.829910 3.741769 2.459054 1.433188 4.288759 2.522911 3.790269 7.013018 0.000000 3.727375 2.481689 4.985733 3.481188 2.372157 2.386220 5.553973 1.476715 4.623277 5.433957 6.495447 4.993501 6.778509 6.125173 1.437246 7.508781 0.000000 5.411230 5.554562 5.515390 6.862127 7.988964 6.131797 2.450552 7.124363 4.204362 2.780913 2.444575 5.092171 3.778107 4.903637 6.886373 1.395562 7.579864 0.000000 3.724497 2.400043 4.202737 3.857665 4.797822 4.310344 5.546845 3.823644 5.281394 5.917084 7.264237 6.083700 7.887853 7.384602 1.427000 8.123038 2.448182 7.836279 0.000000 4.414038 4.422707 4.361137 5.976115 7.431372 5.552942 1.345348 6.438575 3.644763 2.332388 2.798476 4.817263 4.227958 5.041012 5.777425 2.437910 6.649714 1.433338 6.592746 0.000000 4.965950 3.754560 6.116442 4.458539 2.753283 3.606371 6.934278 2.461621 5.985469 6.842509 7.893969 6.255523 8.116265 7.385323 2.481542 8.908824 1.411628 8.965372 2.826570 8.012437 0.000000 4.952335 3.695741 5.485335 4.743585 4.996254 5.082407 6.923591 4.297407 6.497952 7.225365 8.531510 7.145557 9.055812 8.449898 2.469815 9.427925 2.822006 9.180226 1.406001 7.962203 2.447534 0.000000 5.472336 4.225089 6.324780 5.001124 4.150781 4.800843 7.526299 3.766105 6.798432 7.625686 8.809211 7.220636 9.157930 8.451416 2.859008 9.779184 2.441843 9.686407 2.446758 8.592211 1.408533 1.418018 0.000000 2.887249 4.263322 4.173659 2.490370 4.933348 2.951792 4.590542 4.045894 2.157501 3.465926 3.950149 1.093878 3.449766 2.207157 4.758003 5.381703 4.724930 6.151248 5.913456 5.772279 5.846777 6.831161 6.803075 0.000000 5.778190 6.623271 6.580936 6.431785 7.289804 5.462702 4.668290 6.706255 3.891351 3.481039 2.184360 3.448882 1.096371 2.166008 7.646014 2.761875 7.736305 4.146520 8.941112 4.891949 9.051184 10.093316 10.143902 4.360795 0.000000 4.981850 6.137386 6.084289 4.992545 6.180544 4.418972 5.341328 5.624219 3.405466 3.961159 3.454712 2.180879 2.167712 1.094072 6.837700 4.685913 6.684480 5.889310 8.129585 6.115707 7.845317 9.098232 8.973265 2.530588 2.503281 0.000000 6.314796 6.759773 6.729208 7.469634 8.279503 6.457031 3.954996 7.595717 4.629294 3.459397 2.189875 4.944718 2.769815 4.158234 7.998987 1.095868 8.394980 2.174019 9.154100 3.444076 9.780467 10.435069 10.718081 6.026659 2.555958 4.875745 0.000000 6.448514 6.471296 6.451196 7.929894 8.882915 7.126649 3.418338 8.069014 5.297199 3.873313 3.449133 6.170950 4.690627 5.900769 7.793653 2.175863 8.507215 1.093843 8.685454 2.190608 9.870918 10.023138 10.561075 7.236591 4.886360 6.842898 2.530643 0.000000 3.718403 2.583391 3.763985 4.140582 5.755739 4.981908 5.293672 4.698232 5.369959 5.863756 7.275190 6.339926 8.040306 7.644910 2.157421 8.036478 3.428974 7.606742 1.094530 6.271074 3.920741 2.188260 3.449800 6.271713 9.107863 8.470865 9.106081 8.406350 0.000000 4.929797 4.686407 4.639958 6.542681 7.980963 6.231360 2.074309 6.976469 4.506183 3.310561 3.894243 5.766541 5.323018 6.099160 5.997251 3.433333 7.000492 2.200172 6.617796 1.095930 8.298920 7.977166 8.731722 6.660964 5.977914 7.181789 4.357804 2.526265 6.163707 0.000000 5.742303 4.633318 7.014629 5.100509 2.398298 3.866145 7.665526 2.626103 6.551915 7.439950 8.360141 6.631606 8.435943 7.648116 3.459234 9.400008 2.159218 9.567917 3.919651 8.725300 1.093389 3.448999 2.188516 6.161394 9.300870 7.983284 10.198006 10.474830 5.013565 9.082673 0.000000 5.736661 4.567176 6.030953 5.547020 6.063113 6.158312 7.672087 5.392198 7.387523 8.079915 9.430798 8.089731 10.013296 9.423286 3.457462 10.285757 3.916919 9.949728 2.169571 8.668789 3.439561 1.094939 2.183214 7.768202 11.065696 10.089536 11.318008 10.755901 2.524509 8.580910 4.357927 0.000000 6.520637 5.319169 7.346092 5.933705 4.796605 5.741041 8.619996 4.631335 7.851324 8.707134 9.871937 8.205259 10.174807 9.423548 3.953444 10.850805 3.431937 10.766824 3.439246 9.677023 2.170276 2.185187 1.094439 7.722275 11.145369 9.886511 11.776451 11.632742 4.359701 9.798074 2.522737 2.519285 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10N2O5S</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="0.007759"
                                 y3="-0.836843"
                                 z3="1.298894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.986976"
                                 y3="-1.01154"
                                 z3="-0.500385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.391191"
                                 y3="-2.332478"
                                 z3="1.772748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.954111"
                                 y3="0.047385"
                                 z3="2.266628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.482481"
                                 y3="2.832431"
                                 z3="-1.377004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.763766"
                                 y3="1.752395"
                                 z3="-0.346554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.274368"
                                 y3="-1.513691"
                                 z3="-0.663687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.976766"
                                 y3="1.798345"
                                 z3="-0.783428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.51468"
                                 y3="0.216935"
                                 z3="0.870425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.476461"
                                 y3="-0.293914"
                                 z3="-0.047249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.636827"
                                 y3="0.540916"
                                 z3="-0.300498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.608566"
                                 y3="1.454434"
                                 z3="1.491802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.754717"
                                 y3="1.807622"
                                 z3="0.356742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.762662"
                                 y3="2.256572"
                                 z3="1.231056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.318951"
                                 y3="-0.699494"
                                 z3="-0.417024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.607767"
                                 y3="0.039303"
                                 z3="-1.227693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.85143"
                                 y3="0.623607"
                                 z3="-0.594634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.400226"
                                 y3="-1.197054"
                                 z3="-1.840833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.250983"
                                 y3="-1.766526"
                                 z3="-0.246475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.21366"
                                 y3="-1.937931"
                                 z3="-1.52839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.244014"
                                 y3="0.851468"
                                 z3="-0.633124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.637857"
                                 y3="-1.536385"
                                 z3="-0.267793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.137711"
                                 y3="-0.223406"
                                 z3="-0.460166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.808403"
                                 y3="1.802994"
                                 z3="2.151206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.633522"
                                 y3="2.430863"
                                 z3="0.153515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.851828"
                                 y3="3.231777"
                                 z3="1.718928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.500158"
                                 y3="0.636357"
                                 z3="-1.44699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.120733"
                                 y3="-1.607305"
                                 z3="-2.554315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.838002"
                                 y3="-2.771027"
                                 z3="-0.110751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.026627"
                                 y3="-2.908151"
                                 z3="-2.002472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.601813"
                                 y3="1.871695"
                                 z3="-0.796271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.330873"
                                 y3="-2.373181"
                                 z3="-0.132173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.216511"
                                 y3="-0.039532"
                                 z3="-0.473526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2358999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6NO2S.C6H4NO3/c11-13(12)8-5-1-3-7-4-2-6-10-9(7)8;8-6-4-2-1-3-5(6)7(9)10/h1-6H;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,16,12,20,11,9,10,7,3,4,1;23,22,21,19,17,15,8,2,5,6/E:(11,12);(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:33S3O1O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s5s6;s1;s7s9;s10;s9;s11;s12s13;s2;s11;s8s15;s16;s15;s7s18;s17;s19;s21s22;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4493779 0.1619587 0.1480898</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= 13203 NPrTT= 68408 LenC2= 11298 LenP2D= 35503.</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= 258 RedAO= T EigKep= 5.37D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 246 246 246 246 246 MxSgAt= 33 MxSgA2= 33.</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">-1458.82383987628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.96117101804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137331141759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1455.75811770223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.203053315811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.04667063678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.288552934551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.79611749585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.250553140927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.56038664089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764269145043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.57497593594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014589295046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.60771974321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032743807271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62754504203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019825298818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62866958352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001124541492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62957380138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000904217859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62970033274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126531362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62972332901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022996268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62972643163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003102618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62959924542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127186212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62959101866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008226757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62960026821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009249554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62959984794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000420272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62960030080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000452854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62960042328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62960043611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62960043634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62960043691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62960043696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1459.62960043704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-1459.62960044</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.453743197987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.498719601667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.549111937593e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=567073366.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      222340 IEndB=      222340 NGot=  2818572288 MDV=  2260185783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2260185783 LenY=  2260118778</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 2818571696 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=566861112.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.50D+03 2.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 8.72D+02 7.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.78D+00 2.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.39D-03 5.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.22D-06 6.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.44D-10 1.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.95D-14 2.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 521 with 102 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 255.78 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">372.986 8.561 233.773 -4.993 16.473 160.569</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">775.403 -42.007 633.935 42.581 35.608 423.478</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">PT2571.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 02:48:26 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-88.29692 -18.79877 -18.79664 -18.79446 -18.78436 -18.78306 -14.20926 -14.02436 -9.99216 -9.98122 -9.97963 -9.97659 -9.96284 -9.95736 -9.95019 -9.94982 -9.94590 -9.94385 -9.94132 -9.94054 -9.93845 -9.93775 -9.93287 -7.88814 -5.90829 -5.90628 -5.90491 -1.10699 -0.98721 -0.95119 -0.93957 -0.89697 -0.89269 -0.81242 -0.80918 -0.76793 -0.74391 -0.72016 -0.71577 -0.69398 -0.64818 -0.63789 -0.61250 -0.60432 -0.57347 -0.55909 -0.54320 -0.51085 -0.49687 -0.49023 -0.48613 -0.46890 -0.46618 -0.45558 -0.44653 -0.43820 -0.43624 -0.42643 -0.42132 -0.41213 -0.40568 -0.39754 -0.39559 -0.38485 -0.38250 -0.36325 -0.35956 -0.35053 -0.34357 -0.33772 -0.33369 -0.30894 -0.29713 -0.27054 -0.26843 -0.26402 -0.26330 -0.26043 -0.25686 -0.24851 -0.24404 -0.23745 -0.23452 -0.22576 -0.22339</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.15814 -0.12888 -0.11581 -0.07873 -0.06934 -0.05680 -0.04752 -0.03548 -0.00458 0.00688 0.02517 0.05305 0.07790 0.08835 0.09049 0.10072 0.10427 0.10534 0.11632 0.11823 0.12333 0.12810 0.13774 0.14336 0.14555 0.16299 0.17622 0.18079 0.18776 0.19800 0.21328 0.21911 0.22230 0.22968 0.23193 0.24203 0.24361 0.24614 0.25632 0.25808 0.27639 0.28166 0.29862 0.30360 0.31068 0.31219 0.31353 0.31677 0.32379 0.33402 0.33777 0.34181 0.34359 0.34844 0.34990 0.35122 0.36202 0.36458 0.37137 0.37366 0.37492 0.38123 0.38469 0.39074 0.39345 0.39908 0.40714 0.41676 0.42115 0.42230 0.44662 0.44794 0.45832 0.47420 0.48637 0.49129 0.49525 0.50827 0.51468 0.53237 0.54675 0.55573 0.56144 0.56461 0.57745 0.58669 0.58865 0.59061 0.60303 0.60935 0.61853 0.63200 0.64440 0.65697 0.67004 0.67596 0.69508 0.70267 0.71087 0.71125 0.71854 0.74346 0.75993 0.76639 0.79490 0.80159 0.81899 0.82646 0.84412 0.86868 0.88123 0.88960 0.89457 0.91144 0.92344 0.92782 0.93856 0.94568 0.95882 0.96788 0.97586 0.99483 1.00136 1.01550 1.03131 1.06490 1.10055 1.10454 1.12488 1.13583 1.14948 1.18402 1.18550 1.22314 1.24308 1.26819 1.35186 1.36442 1.39845 1.42466 1.44127 1.50732 1.53623 1.57867 1.72947 1.78625 5.09249 5.12153 5.14067 7.39653 22.23247 22.25375 22.43233 22.51297 22.51502 22.54307 22.55053 22.57425 22.61767 22.62953 22.63271 22.67789 22.69813 22.73692 22.74966 31.34253 31.53017 41.40173 41.43267 41.45781 41.54284 41.56597 191.63293</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.962542 -0.336723 -0.459540 -0.505712 -0.212030 -0.191901 0.009302 0.018848 -0.155119 0.047237 0.442920 -0.223832 -0.394093 -0.234009 0.204613 -0.306718 0.298832 -0.165329 -0.286561 -0.359912 -0.325051 -0.199119 -0.209853 0.306105 0.244580 0.247698 0.251654 0.238146 0.270888 0.254642 0.282235 0.242107 0.243156</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.962542 -0.336723 -0.459540 -0.505712 -0.212030 -0.191901 0.009302 0.018848 -0.155119 0.047237 0.442920 0.082273 -0.149513 0.013689 0.204613 -0.055064 0.298832 0.072817 -0.015673 -0.105271 -0.042816 0.042988 0.033303</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07101195e+00 2.27460422e-01 -7.90154305e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.72986325e+02 8.56117630e+00 2.33772504e+02 -4.99252128e+00 1.64731478e+01 1.60568898e+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">-9.3971 -6.9616 -3.2555 -0.0006 -0.0005 0.0016 14.7426 26.5643 36.0236</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">13.1531 26.5149 35.9709 43.2545 63.2182 84.4859 106.1609 122.0837 138.1521 143.4718 177.8614 195.3384 201.2248 228.7700 243.8849 260.1600 323.0995 348.1302 379.8721 383.1927 415.8878 425.0608 431.7593 437.6132 464.9716 518.7170 526.0984 534.1485 534.9554 549.6794 566.4025 622.1952 628.6767 637.3139 662.7263 746.1505 761.8395 771.1436 782.1740 782.9074 798.0638 804.6975 829.4529 839.3288 843.3441 888.4855 920.3056 932.1932 946.1014 951.1026 971.0760 986.2375 996.7049 997.1931 1026.8701 1029.0778 1062.1443 1064.7839 1117.7573 1127.7542 1158.4477 1168.5468 1191.6468 1194.9800 1220.9915 1228.5542 1242.0605 1249.6737 1347.8718 1355.9917 1364.5637 1374.8364 1388.5877 1433.4140 1434.3780 1439.8798 1442.3315 1488.7733 1536.6942 1557.4922 1587.0321 1588.2236 1623.5401 3134.7156 3136.0083 3140.7384 3145.3226 3161.6425 3162.4331 3174.4938 3175.1875 3177.9159 3184.6416</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">7.6626 6.6776 11.7323 6.2211 7.4937 7.9415 7.2409 6.8957 6.6623 13.6523 4.3671 7.2447 6.1447 10.9267 8.8382 7.0730 9.2448 9.3329 7.8345 6.6436 5.4941 6.0796 6.1935 5.7585 3.1685 7.1642 5.1484 6.6818 6.3064 4.4491 5.3418 3.1916 7.7993 7.3903 4.6423 4.5726 7.5088 1.3420 1.4450 5.8582 1.9326 5.8400 12.3024 6.4029 2.1966 1.4877 6.2721 1.3649 12.5369 1.4795 1.3809 1.3702 1.3976 1.3561 2.6793 2.4724 2.0824 3.3468 1.9414 1.8644 1.2650 1.1857 1.4634 3.6176 5.8974 1.9767 1.7316 1.6112 5.9857 9.0601 2.1093 5.1454 1.9585 2.7113 2.7160 2.8998 2.4623 3.8023 7.5653 6.2436 6.1953 5.7997 7.5316 1.0892 1.0883 1.0924 1.0868 1.0909 1.0916 1.0991 1.0953 1.0980 1.0991</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0008 0.0028 0.0089 0.0069 0.0176 0.0334 0.0481 0.0606 0.0749 0.1656 0.0814 0.1629 0.1466 0.3369 0.3097 0.2821 0.5686 0.6664 0.6661 0.5748 0.5599 0.6472 0.6803 0.6497 0.4036 1.1357 0.8396 1.1232 1.0633 0.7920 1.0097 0.7280 1.8162 1.7686 1.2013 1.4999 2.5677 0.4702 0.5209 2.1156 0.7252 2.2281 4.9868 2.6576 0.9205 0.6919 3.1299 0.6988 6.6118 0.7885 0.7672 0.7852 0.8180 0.7945 1.6646 1.5427 1.3841 2.2356 1.4291 1.3971 1.0002 0.9540 1.2243 3.0437 5.1801 1.7579 1.5739 1.4825 6.4071 9.8152 2.3140 5.7302 2.2250 3.2822 3.2924 3.5422 3.0180 4.9654 10.5257 8.9236 9.1936 8.6194 11.6968 6.3060 6.3061 6.3489 6.3349 6.4250 6.4322 6.5260 6.5061 6.5333 6.5675</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">2.8920 3.7371 0.0238 3.3996 1.2633 0.6090 0.5843 0.2347 0.6015 1.5698 4.1766 0.1252 6.6083 1.9048 6.7450 1.7215 5.8186 11.0051 36.8417 10.9822 17.0650 49.4830 73.2309 8.1430 4.2633 3.4395 3.0516 1.4140 4.8077 9.6072 7.0604 0.6129 3.0553 6.8842 14.2304 3.9557 9.8523 13.0254 62.3533 2.0132 58.1317 4.1632 81.5842 23.2653 40.7884 0.4550 4.2673 0.3875 58.1039 2.3795 4.7505 0.4510 1.9669 0.3288 2.6681 1.9439 6.7584 10.6184 1.7015 7.5314 4.4491 11.3698 2.7245 62.8566 115.5911 32.5644 5.9972 13.0366 16.2866 131.4700 13.5122 6.3074 6.9086 3.6047 12.2320 6.8372 56.8880 31.2652 4.7254 14.8628 10.4638 4.9814 5.2989 2.4912 7.1256 12.9024 4.7577 11.4658 9.8234 26.6424 2.5844 14.7391 13.6654</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">16 8 8 8 8 8 7 7 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</array>
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</module>
