<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184563</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="1.37183"
                        y3="-1.88426"
                        z3="-0.00057"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.15499"
                        y3="0.39215"
                        z3="-0.00051"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.21998"
                        y3="-0.26462"
                        z3="0.00012"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.67252"
                        y3="-1.79621"
                        z3="-0.00008"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.30632"
                        y3="-1.73432"
                        z3="-0.00024"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.94016"
                        y3="0.21569"
                        z3="-0.00026"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.35255"
                        y3="-1.61265"
                        z3="-0.00054"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.05914"
                        y3="-0.61622"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.53131"
                        y3="0.59856"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.70215"
                        y3="-0.18961"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.63539"
                        y3="-0.32438"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98103"
                        y3="0.37021"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.66961"
                        y3="1.9877"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.11563"
                        y3="1.76392"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.95572"
                        y3="2.55274"
                        z3="0.00042"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.13196"
                        y3="-0.54592"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.51996"
                        y3="-0.16826"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.40204"
                        y3="1.05967"
                        z3="-0.00074"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.20652"
                        y3="2.63778"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.10976"
                        y3="2.22026"
                        z3="0.00053"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.05747"
                        y3="3.6395"
                        z3="0.00064"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0323"
                        y3="1.23506"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.6239"
                        y3="-0.79164"
                        z3="-0.90579"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.62407"
                        y3="-0.79156"
                        z3="0.90462"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.46397"
                        y3="0.78277"
                        z3="-0.00091"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.21785"
                        y3="1.68892"
                        z3="0.88123"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.21758"
                        y3="1.68892"
                        z3="-0.88265"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 3 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.18969999999985</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/C10H9N3O4S/c1-2-17-10(14)11-9-6-4-3-5-7(13(15)16)8(6)18-12-9/h3-5,11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,13,14,9,12,10,11,16,6,7,8,5,3,4,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27SOO1O1O1NN2NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1;s3s4;;s1s9;s6s7s9;s8s10;s9;s12;s13s14;s2s5s6;s2;s17;s13;s14;s15;s6;s17;s17;s18;s18;s18;/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-3814.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=000184563.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000184563</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 12 13 13 14 14 15 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 10 16 17 8 8 16 11 16 22 11 12 10 11 13 12 14 15 19 15 20 21 18 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7456 1.7265 1.388 1.4755 1.2129 1.2417 1.2011 1.4121 1.4144 1.0235 1.319 1.4613 1.4114 1.4876 1.396 1.396 1.4002 1.4048 1.091 1.4027 1.0939 1.0915 1.5119 1.104 1.104 1.0974 1.099 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 16 11 11 16 1 3 3 4 10 10 11 1 1 9 6 6 7 8 8 10 9 9 15 12 12 15 13 13 14 2 2 5 2 2 2 18 18 23 17 17 17 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 6 6 6 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 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 17 16 22 22 11 4 12 12 11 13 13 9 12 12 7 9 9 10 14 14 15 19 19 15 20 20 14 21 21 5 6 6 18 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">92.0789 115.1594 124.934 117.6508 117.4152 111.3337 124.9921 120.6921 114.3158 107.7065 118.2615 134.032 112.9173 124.671 122.4117 124.8685 119.1678 115.9637 113.9017 126.9406 119.1577 119.4035 120.8893 119.7072 118.7018 120.1734 121.1248 122.0638 119.0669 118.8694 124.1728 104.9005 130.9267 103.3702 107.5543 107.5548 113.8036 113.8036 110.1589 111.0768 111.5417 111.5414 107.865 107.8649 106.7405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 7 7 17 17 16 16 16 16 16 22 22 11 11 22 22 1 1 3 3 4 4 11 11 13 13 10 10 13 13 10 10 11 11 1 1 9 9 8 8 10 10 9 9 19 19 12 12 20 20 2 2 2 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">7 10 10 16 16 17 17 17 11 11 11 11 16 16 16 16 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">11 9 12 5 6 18 23 24 7 9 7 9 2 5 2 5 6 9 10 14 10 14 1 12 1 12 6 7 6 7 15 19 15 19 8 14 8 14 15 20 15 20 14 21 14 21 13 21 13 21 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">0.004 -0.005 179.9977 0.0022 179.9999 179.9966 -59.3198 59.3126 0.0082 -179.9918 -179.9848 0.0151 -179.9882 0.0093 0.0048 -179.9977 179.9978 -0.0021 179.9931 -0.0071 -0.0046 179.9951 0.0045 -179.9981 -179.9971 0.0003 179.9986 -0.0015 0.0005 -179.9995 0.0019 -179.9993 179.9998 -0.0014 -0.0057 179.9945 179.9971 -0.0026 -179.9971 0.0007 0.0026 -179.9996 -0.0019 179.9994 179.9992 0.0006 -0.0004 179.9983 -179.9981 0.0005 179.995 -59.634 59.6243 63.6558 -175.9732 -56.7149 -63.6652 56.7058 175.9641</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8515 NPrTT= 43769 LenC2= 7144 LenP2D= 23069.</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= 206 RedAO= T EigKep= 4.76D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 9 out of a maximum of 142</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="75">0.00608 0.00693 0.00883 0.01437 0.01498 0.01502 0.01517 0.01531 0.01683 0.01744 0.01849 0.01912 0.01969 0.02039 0.02059 0.02069 0.02091 0.02114 0.05412 0.05616 0.05735 0.05852 0.06778 0.09297 0.10150 0.11208 0.13494 0.15724 0.15970 0.16000 0.16000 0.16001 0.16027 0.16175 0.21213 0.21884 0.22047 0.22905 0.23933 0.24389 0.25000 0.25000 0.25002 0.25138 0.25409 0.25572 0.29071 0.30507 0.31172 0.33107 0.33246 0.33266 0.33794 0.33796 0.33990 0.34375 0.34643 0.34669 0.34963 0.35424 0.40210 0.41070 0.43182 0.43706 0.43723 0.44211 0.44746 0.45390 0.47490 0.49265 0.52376 0.59084 0.78557 0.90647 1.03354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.60667359D-07.</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">0.00068758 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000126 0.00000125</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">3.47218 3.38873 2.66459 2.82126 2.43717 2.45655 2.35083 2.64810 2.65125 1.92983 2.53065 2.77528 2.69823 2.78684 2.67357 2.66930 2.66509 2.66846 2.07221 2.67037 2.06636 2.06702 2.88163 2.08801 2.08801 2.08827 2.08513 2.08513 1.60290 2.00716 2.22723 2.06017 1.99578 1.89931 2.16747 2.07732 2.03839 1.92908 2.09139 2.26271 1.93435 2.26551 2.08332 2.13838 2.08567 2.05914 2.08520 2.08827 2.10972 2.09317 2.11319 2.07683 2.08440 2.07160 2.12718 2.10437 2.09143 2.08739 2.18938 1.85075 2.24305 1.86279 1.89051 1.89050 1.96396 1.96396 1.88952 1.91328 1.93717 1.93717 1.88997 1.88997 1.89502 -0.00040 0.00038 -3.14135 0.00032 3.14121 -3.14154 -1.02282 1.02294 0.00018 -3.14154 -3.14138 0.00008 -3.14113 -0.00027 0.00043 3.14129 -3.14139 0.00033 -3.14099 0.00061 0.00003 -3.14156 -0.00027 3.14144 3.14139 -0.00008 -3.14152 -0.00004 -0.00001 3.14147 0.00001 3.14158 -3.14149 0.00008 0.00025 -3.14134 -3.14149 0.00010 3.14153 -0.00003 -0.00006 3.14156 0.00003 3.14158 -3.14154 0.00001 -0.00001 -3.14156 3.14155 0.00000 -3.14158 -1.05455 1.05457 1.07019 -3.12596 -1.01684 -1.07019 1.01684 3.12597</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">0.00005 0.00007 -0.00005 -0.00001 -0.00023 0.00007 0.00003 -0.00002 -0.00006 0.00002 -0.00006 0.00025 0.00000 0.00004 -0.00006 -0.00011 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00007 -0.00003 0.00002 0.00001 -0.00001 -0.00007 0.00008 0.00000 0.00002 0.00004 -0.00006 -0.00004 0.00010 -0.00006 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00006 -0.00007 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">-0.00058 0.00025 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00021 -0.00001 0.00000 -0.00002 -0.00010 -0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00006 -0.00006 0.00003 -0.00001 -0.00003 0.00016 -0.00005 -0.00002 0.00004 0.00007 0.00000 -0.00007 -0.00018 0.00021 -0.00003 0.00003 0.00009 -0.00011 -0.00001 -0.00006 0.00007 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00007 0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00022 0.00028 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00030 0.00023 -0.00028 0.00024 0.00000 0.00001 -0.00016 -0.00016 0.00020 0.00020 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 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 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00005 -0.00004 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">0.00059 0.00000 -0.00008 0.00005 -0.00025 0.00007 0.00000 -0.00004 -0.00011 0.00002 -0.00009 0.00048 0.00004 0.00014 -0.00007 -0.00014 -0.00006 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00008 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00013 -0.00017 0.00008 0.00009 -0.00016 -0.00004 0.00021 -0.00018 -0.00005 0.00020 -0.00015 0.00008 0.00019 -0.00027 -0.00005 -0.00011 0.00016 -0.00008 -0.00010 0.00018 -0.00002 -0.00002 0.00004 0.00005 0.00005 -0.00010 -0.00014 0.00013 0.00002 0.00032 -0.00029 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00106 -0.00102 -0.00064 -0.00007 0.00010 0.00000 0.00002 -0.00002 -0.00011 0.00024 -0.00011 0.00024 -0.00012 0.00006 -0.00012 0.00006 -0.00051 -0.00086 -0.00100 -0.00098 -0.00078 -0.00076 0.00073 0.00040 0.00052 0.00019 -0.00023 0.00010 0.00001 0.00035 0.00000 0.00007 -0.00026 -0.00019 -0.00065 -0.00067 -0.00025 -0.00027 0.00014 0.00006 0.00016 0.00008 -0.00011 0.00001 -0.00018 -0.00005 0.00003 -0.00010 0.00011 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">0.00002 0.00025 -0.00007 0.00004 -0.00027 0.00006 0.00002 -0.00005 -0.00011 0.00004 -0.00012 0.00069 0.00004 0.00014 -0.00009 -0.00024 -0.00012 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00008 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00003 -0.00019 -0.00014 0.00007 0.00007 0.00000 -0.00008 0.00021 -0.00012 0.00002 0.00020 -0.00022 -0.00010 0.00040 -0.00030 -0.00002 -0.00003 0.00005 -0.00009 -0.00015 0.00025 -0.00001 -0.00005 0.00007 0.00002 0.00006 -0.00007 -0.00015 0.00015 0.00000 0.00025 -0.00026 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00003 0.00000 -0.00009 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00104 -0.00100 -0.00063 -0.00029 0.00038 0.00000 0.00002 -0.00001 -0.00009 0.00024 -0.00011 0.00022 -0.00042 0.00028 -0.00040 0.00030 -0.00052 -0.00084 -0.00116 -0.00114 -0.00058 -0.00056 0.00072 0.00039 0.00051 0.00018 -0.00021 0.00011 0.00002 0.00034 0.00000 0.00007 -0.00025 -0.00019 -0.00064 -0.00066 -0.00025 -0.00027 0.00014 0.00006 0.00016 0.00008 -0.00011 0.00001 -0.00017 -0.00005 0.00003 -0.00010 0.00011 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">3.47219 3.38899 2.66452 2.82131 2.43690 2.45661 2.35085 2.64805 2.65114 1.92987 2.53054 2.77597 2.69827 2.78697 2.67349 2.66907 2.66496 2.66846 2.07218 2.67038 2.06637 2.06698 2.88171 2.08800 2.08800 2.08825 2.08509 2.08509 1.60292 2.00696 2.22709 2.06025 1.99585 1.89932 2.16739 2.07752 2.03827 1.92911 2.09159 2.26249 1.93425 2.26591 2.08303 2.13836 2.08565 2.05918 2.08511 2.08812 2.10996 2.09315 2.11314 2.07690 2.08442 2.07166 2.12711 2.10422 2.09159 2.08738 2.18963 1.85049 2.24306 1.86279 1.89047 1.89047 1.96399 1.96398 1.88952 1.91318 1.93720 1.93720 1.89000 1.89000 1.89500 0.00064 -0.00061 3.14121 0.00003 -3.14159 -3.14153 -1.02280 1.02292 0.00009 -3.14130 -3.14149 0.00031 -3.14155 0.00001 0.00003 -3.14159 3.14128 -0.00052 3.14104 -0.00053 -0.00055 3.14107 0.00044 -3.14135 -3.14129 0.00011 3.14146 0.00006 0.00002 -3.14138 0.00001 -3.14153 3.14144 -0.00011 -0.00039 3.14118 3.14145 -0.00016 -3.14151 0.00003 0.00010 -3.14154 -0.00007 -3.14159 3.14147 -0.00004 0.00002 3.14153 -3.14152 -0.00001 -3.14159 -1.05456 1.05457 1.07021 -3.12595 -1.01681 -1.07021 1.01682 3.12595</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">0.000249 0.000042 0.003338 0.000688</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">-3.455807e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 12 13 13 14 14 15 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 10 16 17 8 8 16 11 16 22 11 12 10 11 13 12 14 15 19 15 20 21 18 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8374 1.7932 1.41 1.4929 1.2897 1.3 1.244 1.4013 1.403 1.0212 1.3392 1.4686 1.4278 1.4747 1.4148 1.4125 1.4103 1.4121 1.0966 1.4131 1.0935 1.0938 1.5249 1.1049 1.1049 1.1051 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 16 11 11 16 1 3 3 4 10 10 11 1 1 9 6 6 7 8 8 10 9 9 15 12 12 15 13 13 14 2 2 5 2 2 2 18 18 23 17 17 17 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 6 6 6 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 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 17 16 22 22 11 4 12 12 11 13 13 9 12 12 7 9 9 10 14 14 15 19 19 15 20 20 14 21 21 5 6 6 18 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">91.8391 115.0015 127.6109 118.0393 114.3499 108.8225 124.1871 119.0215 116.7913 110.5284 119.8279 129.6437 110.8301 129.8042 119.3657 122.5199 119.5003 117.9798 119.4731 119.6489 120.8779 119.9296 121.0768 118.9936 119.4275 118.6938 121.8787 120.5713 119.8303 119.5984 125.4423 106.0404 128.5173 106.7302 108.3181 108.3175 112.5264 112.5265 108.2616 109.6228 110.9919 110.9918 108.2871 108.2871 108.5767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">10 7 7 17 17 16 16 16 16 16 22 22 11 11 22 22 1 1 3 3 4 4 11 11 13 13 10 10 13 13 10 10 11 11 1 1 9 9 8 8 10 10 9 9 19 19 12 12 20 20 2 2 2 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">7 10 10 16 16 17 17 17 11 11 11 11 16 16 16 16 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">11 9 12 5 6 18 23 24 7 9 7 9 2 5 2 5 6 9 10 14 10 14 1 12 1 12 6 7 6 7 15 19 15 19 8 14 8 14 15 20 15 20 14 21 14 21 13 21 13 21 25 26 27 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-0.023 0.022 180.0141 0.0186 -180.0218 -179.9969 -58.6034 58.6099 0.0103 -179.9968 -179.988 0.0048 -179.9735 -0.0156 0.0249 -180.0171 180.0118 0.0189 180.0348 0.0347 0.0018 180.0018 -0.0157 -180.0087 -180.0115 -0.0045 180.0042 -0.0026 -0.0005 -180.0073 0.0006 -180.0005 180.0057 0.0046 0.0145 180.0145 180.0059 0.006 -180.0035 -0.0017 -0.0035 -180.0018 0.0019 -180.0005 180.003 0.0005 -0.0005 180.0019 -180.0023 0.0002 -179.9994 -60.4215 60.4226 61.3175 -179.1045 -58.2605 -61.3172 58.2608</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.371832"
                                 y3="-1.884255"
                                 z3="-0.000568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.154993"
                                 y3="0.392153"
                                 z3="-0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.219983"
                                 y3="-0.264619"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.67252"
                                 y3="-1.79621"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.306316"
                                 y3="-1.734324"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.940155"
                                 y3="0.215694"
                                 z3="-0.000256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.352547"
                                 y3="-1.612653"
                                 z3="-0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.059142"
                                 y3="-0.61622"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.531311"
                                 y3="0.598556"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.702152"
                                 y3="-0.189614"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.635385"
                                 y3="-0.32438"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.981026"
                                 y3="0.370207"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.669613"
                                 y3="1.987699"
                                 z3="0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.11563"
                                 y3="1.763918"
                                 z3="0.000356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.955715"
                                 y3="2.552738"
                                 z3="0.000422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.131961"
                                 y3="-0.545917"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.519962"
                                 y3="-0.168256"
                                 z3="-0.000604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.402044"
                                 y3="1.059671"
                                 z3="-0.000738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.206521"
                                 y3="2.637777"
                                 z3="0.000314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.109757"
                                 y3="2.22026"
                                 z3="0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.057468"
                                 y3="3.639503"
                                 z3="0.000642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.032296"
                                 y3="1.235055"
                                 z3="-0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.623904"
                                 y3="-0.791636"
                                 z3="-0.905788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.624067"
                                 y3="-0.791557"
                                 z3="0.904617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.463967"
                                 y3="0.782767"
                                 z3="-0.000906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.217854"
                                 y3="1.688922"
                                 z3="0.881226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.217576"
                                 y3="1.688922"
                                 z3="-0.882645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 3 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.18969999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O4S/c1-2-17-10(14)11-9-6-4-3-5-7(13(15)16)8(6)18-12-9/h3-5,11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,13,14,9,12,10,11,16,6,7,8,5,3,4,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27SOO1O1O1NN2NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1;s3s4;;s1s9;s6s7s9;s8s10;s9;s12;s13s14;s2s5s6;s2;s17;s13;s14;s15;s6;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.977276 0.000000 4.175103 9.397953 0.000000 2.302372 8.127662 2.177249 0.000000 4.680550 2.289576 8.652041 6.979110 0.000000 3.921612 2.221856 7.176230 5.962372 2.380959 0.000000 1.745638 4.298586 5.733261 4.029250 2.956274 2.421436 0.000000 2.971456 8.275798 1.212920 1.241714 7.449841 6.056703 4.522818 0.000000 2.621226 4.690847 4.767464 3.949949 4.491070 2.500945 2.381313 3.731122 0.000000 1.726534 5.885966 3.518631 2.542342 5.241267 3.664789 2.499366 2.395286 1.411411 0.000000 2.542072 3.591805 5.855673 4.552398 3.020234 1.412128 1.318956 4.703590 1.487612 2.341419 0.000000 2.769856 7.136053 2.327216 2.274099 6.630213 4.923606 3.878717 1.461291 2.460335 1.396037 3.682510 0.000000 3.935116 5.081593 5.077283 4.830675 5.446234 3.154503 3.742639 4.274260 1.396011 2.409736 2.654944 2.821154 0.000000 4.043513 7.398898 2.922886 3.603420 7.312940 5.287529 4.840401 2.560327 2.834920 2.411267 4.293146 1.400196 2.456232 0.000000 4.475246 6.481426 4.311954 4.675550 6.787332 4.543080 4.762201 3.803512 2.418213 2.754050 3.871900 2.411370 1.404752 1.402726 0.000000 4.698436 1.388009 8.356680 6.918395 1.201129 1.414374 2.977091 7.191447 3.837887 4.847226 2.506386 6.181253 4.568498 6.660911 5.957022 0.000000 7.102216 1.475533 10.740377 9.335521 2.711604 3.600338 5.365488 9.589573 6.099664 7.222146 4.887071 8.518024 6.554310 8.849110 7.955473 2.417680 0.000000 8.312632 2.344103 11.697233 10.471528 4.170125 4.541008 6.613451 10.594575 6.948672 8.199921 5.930426 9.408367 7.132291 9.543693 8.490076 3.642987 1.511911 0.000000 4.789569 4.542385 6.153929 5.891282 5.359477 2.978586 4.252938 5.365107 2.168598 3.411330 2.993042 3.911819 1.090968 3.435159 2.163908 4.323668 6.008867 6.393350 0.000000 4.933891 8.464518 2.721622 4.040199 8.404575 6.373360 5.882464 2.836932 3.928766 3.406473 5.384382 2.167194 3.447996 1.093863 2.179550 7.752046 9.921517 10.575676 4.336424 0.000000 5.566148 7.009990 5.024308 5.670570 7.592641 5.263408 5.778695 4.702965 3.402428 3.845567 4.792059 3.397242 2.157452 2.153492 1.091518 6.666927 8.480358 8.844144 2.475702 2.495224 0.000000 4.617162 2.283928 7.405712 6.460147 3.231151 1.023517 3.306206 6.366540 2.641441 3.996972 2.093609 5.087373 2.804779 5.175021 4.200062 2.093114 3.759401 4.373266 2.302408 6.220566 4.744211 0.000000 7.138176 2.092505 10.894416 9.394306 2.660807 3.924883 5.411169 9.726907 6.374925 7.406333 5.091519 8.730140 6.939305 9.150487 8.334067 2.662716 1.103977 2.202715 6.475333 10.229227 8.914039 4.222208 0.000000 7.138344 2.092512 10.894457 9.394378 2.660741 3.924864 5.411324 9.726947 6.374913 7.406373 5.091569 8.730146 6.939205 9.150434 8.333965 2.662671 1.103978 2.202717 6.475176 10.229162 8.913890 4.222185 1.810405 0.000000 9.229537 3.331950 12.727121 11.431206 4.860227 5.552844 7.504021 11.607722 7.997400 9.217552 6.917753 10.453138 8.222347 10.624996 9.584530 4.531189 2.164163 1.097432 7.490767 11.662653 9.940758 5.450469 2.585225 2.585285 0.000000 8.434956 2.591229 11.636872 10.523419 4.579590 4.609351 6.788206 10.569142 6.893241 8.187317 5.999536 9.334601 6.950007 9.375259 8.266149 3.910798 2.171126 1.098974 6.149183 10.378704 8.547581 4.301392 3.114380 2.550668 1.775407 0.000000 8.434736 2.591142 11.636724 10.523263 4.579595 4.609267 6.788009 10.569001 6.893137 8.187176 5.999398 9.334481 6.949973 9.375183 8.266116 3.910761 2.171122 1.098975 6.149205 10.378638 8.547591 4.301291 2.550716 3.114375 1.775407 1.763871 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0637337 0.1702210 0.1470143</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="206">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   N  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">0.74123 1.22703 0.98165 1.00311 1.13714 0.83841 1.78770 1.79641 1.80738 0.21219 0.21052 0.20892 0.56877 0.68197 0.81949 0.24897 0.35613 0.79985 1.13235 0.85934 0.94709 0.88504 0.98196 1.17206 1.28476 0.16945 0.38793 0.48444 1.13260 0.85891 0.98384 0.90663 0.96476 1.33566 1.04794 0.18430 0.40348 0.34562 1.13263 0.85889 0.98058 0.92966 1.29828 0.96789 1.07874 0.37987 0.18903 0.38164 1.13247 0.85919 0.97865 0.82482 1.29001 1.07455 1.04633 0.39117 0.19939 0.36880 1.15909 0.83119 0.82031 0.73259 0.94980 0.98481 1.19554 0.13149 0.16820 0.48443 1.15996 0.83005 0.89013 0.90048 0.93423 1.04407 0.88401 0.17822 0.21900 0.33104 1.15947 0.83054 0.89783 0.56058 1.00073 0.99180 0.99912 0.10438 0.12152 0.29535 1.17429 0.81380 0.75092 0.43843 0.89326 0.92663 0.81563 -0.14013 -0.24116 0.21076 1.17422 0.81372 0.73114 0.81421 0.95417 0.90228 0.81155 0.14457 0.03806 0.29923 1.17435 0.81403 0.77141 0.24013 0.85151 0.88457 0.83095 -0.02044 0.06249 0.18814 1.17428 0.81384 0.76264 0.32930 0.84293 0.90325 0.86763 -0.14855 -0.23479 0.19480 1.17438 0.81399 0.75570 0.55296 0.94480 0.92873 0.74469 0.16715 0.06391 0.22575 1.17438 0.81405 0.75782 0.54253 0.96591 0.90954 0.74358 0.16553 0.07984 0.20814 1.17437 0.81413 0.75543 0.51619 0.90368 0.95119 0.76902 -0.07527 0.14201 0.24030 1.17442 0.81427 0.79913 0.11573 0.84201 0.86685 0.79672 0.09929 0.08251 0.14528 1.17443 0.81421 0.75277 0.59716 0.68522 0.91596 0.98168 0.01585 0.07995 0.20484 1.17419 0.81434 0.72705 0.67464 0.91165 0.88406 0.93715 0.18483 0.14963 0.22536 0.51667 0.24879 0.50739 0.21055 0.51443 0.24243 0.48818 0.17214 0.51365 0.25442 0.51365 0.25442 0.51048 0.27316 0.51052 0.25869 0.51052 0.25869</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0292 7.4740 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0645</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.9162 -111.9528 -109.8976</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5398 0.0025 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3394 -1.6973 0.3579 2.5398 0.0025 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-221.0613 83.5280 0.0627 27.3020 66.6629 0.0106 3.1397 3.0235 0.0308 0.0056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7130.8392 -1248.6788 -122.4830 225.3078 -0.1586 96.5516 -0.0693 -0.2646 -0.0958 -1494.4560 -1219.2860 -248.1524 -0.0140 -0.0776 13.8271</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.382409"
                                 y3="-2.081614"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.138292"
                                 y3="0.453034"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.370363"
                                 y3="0.158507"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.105038"
                                 y3="-1.748384"
                                 z3="-0.00095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.358579"
                                 y3="-1.774559"
                                 z3="-0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.915253"
                                 y3="0.124523"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.42702"
                                 y3="-1.762247"
                                 z3="-0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.235958"
                                 y3="-0.455041"
                                 z3="-0.000631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.548787"
                                 y3="0.444354"
                                 z3="0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.750616"
                                 y3="-0.326583"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.63219"
                                 y3="-0.438892"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.998326"
                                 y3="0.335591"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.619159"
                                 y3="1.857397"
                                 z3="0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.070233"
                                 y3="1.744059"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.876457"
                                 y3="2.500195"
                                 z3="0.000528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.146083"
                                 y3="-0.548835"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.543674"
                                 y3="-0.050745"
                                 z3="-0.000718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.44967"
                                 y3="1.175824"
                                 z3="-0.001146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.290708"
                                 y3="2.469445"
                                 z3="0.000807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.054946"
                                 y3="2.219476"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.92897"
                                 y3="3.592751"
                                 z3="0.000748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.992395"
                                 y3="1.142828"
                                 z3="0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.685803"
                                 y3="-0.682305"
                                 z3="-0.89615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.686584"
                                 y3="-0.682258"
                                 z3="0.894623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.50741"
                                 y3="0.855902"
                                 z3="-0.001596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.275889"
                                 y3="1.795915"
                                 z3="0.894835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.27511"
                                 y3="1.795864"
                                 z3="-0.89701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 3 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.18969999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O4S/c1-2-17-10(14)11-9-6-4-3-5-7(13(15)16)8(6)18-12-9/h3-5,11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,13,14,9,12,10,11,16,6,7,8,5,3,4,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27SOO1O1O1NN2NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1;s3s4;;s1s9;s6s7s9;s8s10;s9;s12;s13s14;s2s5s6;s2;s17;s13;s14;s15;s6;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.074749 0.000000 4.574048 9.513215 0.000000 2.742946 8.532217 2.288511 0.000000 4.750921 2.360110 8.940423 7.463662 0.000000 3.967571 2.247181 7.285695 6.304894 2.385309 0.000000 1.837397 4.322153 6.107286 4.532079 2.931584 2.403068 0.000000 3.284583 8.423341 1.289696 1.299952 7.708315 6.178454 4.842742 0.000000 2.659970 4.687087 4.830042 4.177921 4.493449 2.484710 2.412734 3.795279 0.000000 1.793240 5.940289 3.652106 2.750422 5.310415 3.693520 2.608300 2.488660 1.427843 0.000000 2.599451 3.617774 6.032207 4.914885 3.035985 1.401317 1.339165 4.868175 1.474730 2.385451 0.000000 2.907588 7.137585 2.378638 2.359610 6.697983 4.918111 4.016705 1.468615 2.451953 1.412535 3.712205 0.000000 4.012276 4.960401 5.045807 5.015277 5.386418 3.070195 3.767799 4.292855 1.414794 2.459667 2.615113 2.824240 0.000000 4.181450 7.323222 2.793667 3.642523 7.328730 5.241943 4.952267 2.488967 2.836709 2.455391 4.298047 1.410302 2.453693 0.000000 4.608368 6.353588 4.206052 4.797603 6.758633 4.474470 4.845040 3.781622 2.447282 2.829577 3.864135 2.438053 1.412086 1.413096 0.000000 4.780863 1.410043 8.545770 7.349672 1.244006 1.402980 2.977528 7.382637 3.826028 4.901740 2.516297 6.207735 4.468445 6.625703 5.875585 0.000000 7.217690 1.492947 10.916043 9.796919 2.783195 3.632652 5.395312 9.787986 6.112545 7.299504 4.926798 8.550732 6.451474 8.798904 7.846378 2.448783 0.000000 8.482474 2.421754 11.863731 10.952298 4.273126 4.654693 6.701087 10.809365 7.036579 8.336781 6.037415 9.485284 7.101612 9.536846 8.430798 3.726679 1.524893 0.000000 4.848861 4.343941 6.114585 6.092016 5.236735 2.852684 4.233886 5.389186 2.192201 3.461903 2.928316 3.920597 1.096567 3.438329 2.167383 4.154899 5.826235 6.293351 0.000000 5.063776 8.381495 2.444978 3.968176 8.420965 6.327093 5.995176 2.680636 3.929912 3.433999 5.388521 2.159970 3.454813 1.093472 2.196500 7.714815 9.863438 10.556332 4.352837 0.000000 5.700627 6.831507 4.861813 5.767408 7.534333 5.177514 5.850358 4.659058 3.437631 3.923390 4.776367 3.428209 2.174180 2.172590 1.093818 6.550488 8.313571 8.720272 2.487727 2.530940 0.000000 4.667582 2.254039 7.428263 6.748169 3.221428 1.021222 3.299978 6.430052 2.635426 4.021106 2.086144 5.055584 2.707549 5.098203 4.100056 2.047613 3.746492 4.457397 2.157696 6.142434 4.623767 0.000000 7.260901 2.118177 11.124242 9.889311 2.722457 3.958745 5.442757 9.964685 6.398675 7.498657 5.138247 8.789368 6.856146 9.130102 8.253491 2.696587 1.104929 2.199356 6.312298 10.203223 8.778684 4.216193 0.000000 7.261493 2.118169 11.124900 9.890123 2.722753 3.958993 5.443371 9.965438 6.399138 7.499259 5.138701 8.790013 6.856499 9.130658 8.253908 2.696625 1.104929 2.199357 6.312497 10.203806 8.779030 4.216337 1.790773 0.000000 9.362579 3.393120 12.896643 11.900893 4.912446 5.639782 7.548949 11.816314 8.066702 9.333237 6.996081 10.518613 8.188048 10.614865 9.526840 4.581972 2.162931 1.105064 7.394885 11.642483 9.825254 5.522475 2.546480 2.546479 0.000000 8.630503 2.678353 11.794792 11.005823 4.696810 4.754879 6.904424 10.787382 7.014497 8.350485 6.135650 9.431047 6.953071 9.388990 8.231437 4.011704 2.179061 1.103401 6.088951 10.378156 8.446758 4.424336 3.114066 2.547278 1.789932 0.000000 8.630005 2.678361 11.794173 11.005094 4.696636 4.754674 6.903940 10.786688 7.014076 8.349946 6.135271 9.430448 6.952725 9.388452 8.231021 4.011678 2.179060 1.103401 6.088749 10.377586 8.446402 4.424202 2.547274 3.114065 1.789933 1.791846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0228524 0.1640061 0.1415991</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8515 NPrTT= 43769 LenC2= 7101 LenP2D= 22832.</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= 206 RedAO= T EigKep= 5.22D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27.</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">-1247.96351802675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30602673612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.657491290630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.92064427103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.614617534901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.88890493631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.031739334720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.38384568491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.494940748608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.32769402130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056151663615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.38756764570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059873624406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44369395563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056126309923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44511085956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001416903929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44554722730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436367741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44560171311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054485816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44560608030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004367188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564509163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039011331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564440998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000681654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564530675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000896769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564533276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564551170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564552223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564552386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564552399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564552400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.44564552398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1248.44564552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.244885462955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.714278835769e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.830997994326e+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=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   402653184 MDV=   175201620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201620 LenY=   175158743</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=  21321 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">-1.19177247e+00 2.94050372e+00 1.57122170e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001471287 -0.042773527 0.000002047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128810 0.013915810 0.000001624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095411911 0.033370064 0.000009622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004495379 -0.077565039 -0.000009616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001585806 -0.066728105 0.000007495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010463963 -0.013984032 0.000000913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032719815 -0.004813525 -0.000011274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050585693 0.046345594 -0.000000630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007245270 -0.014597262 -0.000000941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009411329 0.014185946 0.000000261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007473426 0.023774923 0.000005203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012003054 0.005747401 -0.000000610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006769606 0.006150365 -0.000001261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016582321 -0.001259817 0.000004377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000671523 0.012501882 0.000002913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015381780 0.063508481 -0.000010054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972691 0.002878550 0.000000825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009275573 0.004271987 -0.000001244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002109768 0.003398447 0.000001276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000467892 -0.000256415 -0.000000387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000409529 0.001972311 -0.000000070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003590212 -0.003892577 0.000000872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003743994 -0.001783250 0.001275013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003743768 -0.001783022 -0.001276325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004897146 -0.001847743 -0.000000487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001203980 -0.000368377 0.003927533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001204734 -0.000369070 -0.003927076</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095411911</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020861189</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">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">-1248.47952540686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47957787268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052465818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47957305702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004815666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47957816292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005105903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47958996796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011805041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47958926194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000706018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959003164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000769697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959005081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959028234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959029103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959029132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959029146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959029146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959029147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1248.47959029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.243669420857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.654337854502e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.801787988154e+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=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   402653184 MDV=   175201620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201620 LenY=   175158743</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=  21321 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">
                  <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="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-88.155545 -18.816526 -18.814937 -18.813681 -18.766860 -14.224096 -14.072742 -14.038103 -10.066409 -10.014645 -10.000848 -9.985729 -9.970735 -9.968083 -9.967217 -9.961751 -9.956025 -9.905709 -7.754215 -5.777477 -5.772139 -5.764383 -1.122356 -1.025453 -0.968067 -0.945635 -0.922995 -0.868582 -0.834477 -0.770757 -0.742895 -0.722057 -0.699803 -0.662196 -0.631027 -0.600979 -0.577405 -0.562236 -0.541392 -0.520422 -0.498204 -0.483313 -0.481052 -0.475874 -0.454362 -0.450407 -0.442342 -0.437137 -0.420207 -0.404870 -0.393175 -0.383522 -0.375181 -0.370410 -0.359884 -0.351970 -0.343681 -0.331444 -0.321507 -0.309783 -0.282223 -0.277168 -0.274363 -0.265320 -0.265304 -0.260530 -0.253111 -0.233863 -0.222976 -0.153941 -0.099531 -0.073937 -0.055792 -0.043674 -0.001465 0.006765 0.028206 0.045036 0.065813 0.071580 0.077546 0.085039 0.097872 0.109004 0.120684 0.132462 0.140345 0.153599 0.154269 0.156855 0.175277 0.180456 0.182558 0.188730 0.193703 0.201732 0.212191 0.221734 0.224321 0.239308 0.240954 0.257482 0.260691 0.266281 0.274121 0.283598 0.290677 0.297178 0.301553 0.313747 0.316816 0.323525 0.332760 0.340109 0.349222 0.357481 0.363224 0.364371 0.369387 0.387012 0.406340 0.423513 0.428371 0.428393 0.445470 0.455980 0.469328 0.473327 0.491766 0.517290 0.523400 0.528478 0.529173 0.547357 0.554511 0.559736 0.569545 0.586075 0.600754 0.607906 0.618484 0.664929 0.668668 0.681818 0.684303 0.704110 0.711984 0.715870 0.731448 0.753151 0.782146 0.802102 0.810161 0.814651 0.845821 0.855108 0.865481 0.884919 0.919875 0.934583 0.949670 0.959813 0.986946 0.998632 1.032254 1.051090 1.054466 1.066271 1.070456 1.083604 1.109575 1.140809 1.177672 1.203428 1.245138 1.261425 1.305413 1.368273 1.403306 1.461885 1.544363 1.641504 1.698172 1.733910 5.055149 5.109813 5.198901 7.422264 22.237684 22.374647 22.480974 22.494276 22.525463 22.572031 22.607031 22.636639 22.656524 22.744207 31.333094 31.434550 31.511496 41.436952 41.496516 41.517716 41.539789 191.677607</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">121.096048 29.116828 29.116314 29.116807 29.116988 22.046569 22.044463 22.046944 15.958834 15.955085 15.953360 15.951876 15.952399 15.954883 15.959930 15.954386 15.955504 15.956545 18.395978 17.457388 17.462937 17.475309 2.488426 2.408305 2.808508 2.762600 1.958066 1.942167 1.723749 1.820230 1.895669 1.732374 1.936245 1.952819 1.861165 1.637639 1.748708 1.697933 1.715925 2.000210 1.865579 1.676484 1.721414 1.689907 1.820731 1.202628 2.118765 1.617966 1.122666 2.259076 1.244658 1.673838 1.565401 1.685601 1.266993 1.282533 2.048359 1.227071 1.947641 1.479126 2.110602 1.841377 2.325086 2.150778 2.198013 1.601996 2.540723 2.450453 1.963139 2.369086 1.936673 1.695457 2.626996 2.176058 2.523615 2.244176 1.624702 2.251728 3.298016 1.967000 1.396478 1.466389 1.154649 1.330943 2.290369 1.864462 1.965634 1.109119 1.125728 2.320775 1.545147 1.191278 1.383022 1.923739 2.024981 2.014623 2.049206 1.179540 1.805370 1.117903 1.641620 1.638147 1.401381 1.636284 1.261945 1.860250 1.679978 1.397307 2.163391 1.965766 1.863175 1.303971 1.686979 2.481910 1.748497 1.600175 2.249972 1.452084 1.923083 2.200395 2.978221 2.617551 1.869921 2.074260 2.406077 2.416068 1.621974 2.483945 2.541113 2.612406 2.063046 3.035514 2.042669 2.279799 2.477831 2.304924 3.215884 2.339691 2.492131 2.119205 2.407212 2.502520 2.643310 2.644281 2.433469 2.372859 2.180966 2.510166 2.443465 2.580489 2.556232 2.598780 2.524940 2.726883 2.760525 3.020547 2.780864 2.767054 2.873629 2.881399 2.872481 2.853780 2.915599 2.691029 2.778657 2.834639 2.465225 2.783152 2.643362 2.710058 2.987833 2.961878 2.936860 3.121403 2.909710 2.873470 3.671073 3.951127 3.036042 4.057274 4.888555 5.075344 5.306348 5.358542 13.828372 13.875316 13.846138 29.777196 57.409932 57.395720 57.404656 57.409855 57.410585 57.402674 57.382108 57.398049 57.395070 57.384982 80.066946 80.072019 80.067541 105.851466 105.848519 105.844344 105.838285 495.297850</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.243669420857D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1924.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T21:13:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.573147 -0.304417 -0.163754 -0.197217 -0.165386 -0.457468 -0.371194 0.038697 0.357571 -0.683159 0.202866 0.494686 -0.372050 -0.361324 -0.191045 0.263787 -0.222073 -0.682894 0.234542 0.282060 0.243137 0.339680 0.231933 0.231932 0.216364 0.230789 0.230791</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">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   N  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">0.74122 1.22706 0.98137 1.00381 1.13438 0.85062 1.78755 1.79440 1.80836 0.21231 0.21111 0.20903 0.56240 0.65237 0.82876 0.28366 0.39164 0.83351 1.13239 0.85933 0.94839 0.89599 0.97897 1.15369 1.28496 0.19086 0.38809 0.48606 1.13277 0.85881 0.99216 0.93196 0.98762 1.25068 1.04591 0.24375 0.38538 0.36961 1.13278 0.85880 0.99231 0.93799 1.35072 0.87643 1.05151 0.43881 0.18028 0.37907 1.13256 0.85912 0.98172 0.84742 1.28892 1.04152 1.04335 0.40649 0.21525 0.38123 1.15907 0.83121 0.82135 0.72410 0.95374 0.99408 1.19326 0.11704 0.17556 0.47610 1.16022 0.82980 0.91161 0.93110 0.85769 1.02042 0.89214 0.20153 0.20615 0.33008 1.15964 0.83048 0.89282 0.64695 0.98506 0.95851 0.97137 0.13701 0.09140 0.31363 1.17431 0.81384 0.75080 0.44683 0.88636 0.91976 0.81850 -0.15894 -0.24529 0.22046 1.17433 0.81379 0.72849 0.81339 0.93540 0.87415 0.79743 0.13518 0.03575 0.28231 1.17435 0.81403 0.77377 0.23234 0.85545 0.88438 0.82672 0.00008 0.03509 0.19226 1.17433 0.81388 0.76282 0.36430 0.81948 0.90940 0.86136 -0.14732 -0.26360 0.20148 1.17440 0.81401 0.75509 0.56309 0.94272 0.91821 0.74279 0.16623 0.05699 0.23041 1.17440 0.81403 0.75905 0.56088 0.96836 0.90617 0.73328 0.15389 0.08659 0.20790 1.17439 0.81414 0.75450 0.53379 0.90037 0.95029 0.76222 -0.06115 0.14164 0.23929 1.17450 0.81430 0.80039 0.13478 0.83058 0.85183 0.78751 0.09699 0.07665 0.15483 1.17445 0.81423 0.75109 0.60073 0.67227 0.91778 0.98216 0.01595 0.08617 0.19975 1.17421 0.81436 0.72604 0.68252 0.90273 0.88282 0.93570 0.17747 0.14925 0.22737 0.51481 0.25960 0.50494 0.20301 0.51281 0.24184 0.48969 0.16684 0.51303 0.25354 0.51303 0.25355 0.50685 0.27582 0.50877 0.26200 0.50877 0.26200</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.486440 -0.318711 -0.198659 -0.198701 -0.197564 -0.445507 -0.340752 0.013123 0.373386 -0.590222 0.211525 0.503884 -0.363946 -0.364545 -0.209464 0.277642 -0.214582 -0.672458 0.225588 0.292051 0.245349 0.343470 0.233436 0.233423 0.217336 0.229228 0.229229</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">-1.69580241e+00 2.91545404e+00 5.37670484e-04</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">-4.3103 7.4103 0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5727</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.8338 -112.4254 -110.6673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8223 0.0048 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5250 -0.1166 1.6415 0.8223 0.0048 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-286.1326 88.9282 0.0355 26.6933 72.0011 -0.0048 -0.5902 6.9645 0.0308 -0.0067</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7463.9764 -1292.8241 -123.8917 185.2723 0.0751 105.0095 -0.0585 -0.1457 -0.0767 -1569.8379 -1264.5259 -256.8765 -0.0717 -0.0226 19.4694</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">-1248.4795903</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.83E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.184E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.1337635,-0.0866872,1.2204507,0.6113812,0.0035719,-0.0015307</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N3O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6958024 2.915454 0.0005377</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="1.38240898"
                        y3="-2.08161409"
                        z3="-0.00004676">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006240 -0.000064702 -0.000036574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000070437 0.000039251 0.000024620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000171643 -0.000167366 -0.000030263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000019017 -0.000077868 -0.000017467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009019 -0.000034709 0.000035240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000054734 -0.000006175 0.000021065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000085274 0.000062096 0.000030498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000372123 0.000117617 0.000076342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000096218 0.000082694 -0.000001627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000192279 0.000013007 0.000007648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000038434 -0.000075925 -0.000002841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000400175 0.000197118 -0.000010896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000034335 -0.000051208 -0.000002503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000023289 -0.000074644 -0.000006207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006834 0.000032722 0.000001108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024056 0.000008938 -0.000092286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012438 -0.000053266 0.000005486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001057 0.000055209 0.000000689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006665 -0.000017568 0.000000827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002765 0.000001188 -0.000000394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013822 -0.000016674 0.000001097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001631 0.000025188 -0.000002112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013188 0.000005006 0.000000703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009818 0.000004981 -0.000001692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016303 -0.000006878 -0.000000229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002376 0.000000900 -0.000014867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002301 0.000001067 0.000014636</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.13829215"
                        y3="0.45303351"
                        z3="-0.00010838"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.37036293"
                        y3="0.15850703"
                        z3="-0.00004816"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.10503773"
                        y3="-1.74838376"
                        z3="-0.0009504"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.35857869"
                        y3="-1.77455857"
                        z3="-0.00017064"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.9152532"
                        y3="0.124523"
                        z3="0.00031168"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.42702005"
                        y3="-1.76224665"
                        z3="-0.00030766"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.23595822"
                        y3="-0.45504097"
                        z3="-0.00063071"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.54878693"
                        y3="0.44435427"
                        z3="0.00026917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75061585"
                        y3="-0.32658274"
                        z3="-0.00005248"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.63218963"
                        y3="-0.43889191"
                        z3="0.00013061"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.99832626"
                        y3="0.33559051"
                        z3="-0.00016757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.61915911"
                        y3="1.85739706"
                        z3="0.00056495"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.07023265"
                        y3="1.74405861"
                        z3="0.0001571"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.8764573"
                        y3="2.5001946"
                        z3="0.00052798"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.14608317"
                        y3="-0.54883537"
                        z3="0.00028322"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.54367403"
                        y3="-0.05074487"
                        z3="-0.00071806"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.44966974"
                        y3="1.17582405"
                        z3="-0.00114565"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29070773"
                        y3="2.46944479"
                        z3="0.00080675"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.05494553"
                        y3="2.21947642"
                        z3="0.00008451"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.92896955"
                        y3="3.59275115"
                        z3="0.00074809"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.99239493"
                        y3="1.14282763"
                        z3="0.00046073"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.68580303"
                        y3="-0.682305"
                        z3="-0.89615001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.68658372"
                        y3="-0.68225847"
                        z3="0.89462288"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.50741029"
                        y3="0.85590169"
                        z3="-0.00159583"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.27588929"
                        y3="1.79591532"
                        z3="0.89483504"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.27511039"
                        y3="1.79586375"
                        z3="-0.8970104"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.18969999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N3O4S/c1-2-17-10(14)11-9-6-4-3-5-7(13(15)16)8(6)18-12-9/h3-5,11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,13,14,9,12,10,11,16,6,7,8,5,3,4,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27SOO1O1O1NN2NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1;s3s4;;s1s9;s6s7s9;s8s10;s9;s12;s13s14;s2s5s6;s2;s17;s13;s14;s15;s6;s17;s17;s18;s18;s18;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184563</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9N3O4S)]</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="1.38241"
                        y3="-2.08161"
                        z3="-0.00005"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.13829"
                        y3="0.45303"
                        z3="-0.00011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.37036"
                        y3="0.15851"
                        z3="-0.00005"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.10504"
                        y3="-1.74838"
                        z3="-0.00095"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.35858"
                        y3="-1.77456"
                        z3="-0.00017"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.91525"
                        y3="0.12452"
                        z3="0.00031"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.42702"
                        y3="-1.76225"
                        z3="-0.00031"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.23596"
                        y3="-0.45504"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.54879"
                        y3="0.44435"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75062"
                        y3="-0.32658"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.63219"
                        y3="-0.43889"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.99833"
                        y3="0.33559"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.61916"
                        y3="1.8574"
                        z3="0.00057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.07023"
                        y3="1.74406"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.87646"
                        y3="2.5002"
                        z3="0.00053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.14608"
                        y3="-0.54884"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.54367"
                        y3="-0.05075"
                        z3="-0.00072"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.44967"
                        y3="1.17582"
                        z3="-0.00115"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29071"
                        y3="2.46945"
                        z3="0.00081"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.05495"
                        y3="2.21948"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.92897"
                        y3="3.59275"
                        z3="0.00075"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.9924"
                        y3="1.14283"
                        z3="0.00046"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.6858"
                        y3="-0.68231"
                        z3="-0.89615"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.68658"
                        y3="-0.68226"
                        z3="0.89462"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.50741"
                        y3="0.8559"
                        z3="-0.0016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.27589"
                        y3="1.79592"
                        z3="0.89484"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.27511"
                        y3="1.79586"
                        z3="-0.89701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 3 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.18969999999985</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/C10H9N3O4S/c1-2-17-10(14)11-9-6-4-3-5-7(13(15)16)8(6)18-12-9/h3-5,11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,13,14,9,12,10,11,16,6,7,8,5,3,4,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27SOO1O1O1NN2NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1;s3s4;;s1s9;s6s7s9;s8s10;s9;s12;s13s14;s2s5s6;s2;s17;s13;s14;s15;s6;s17;s17;s18;s18;s18;/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-21002.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=000184563-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000184563</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000418 0.000083 0.001616 0.000627</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.312469e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                  </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="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">1360.4007905482</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="1.382409"
                                 y3="-2.081614"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.138292"
                                 y3="0.453034"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.370363"
                                 y3="0.158507"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.105038"
                                 y3="-1.748384"
                                 z3="-0.00095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.358579"
                                 y3="-1.774559"
                                 z3="-0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.915253"
                                 y3="0.124523"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.42702"
                                 y3="-1.762247"
                                 z3="-0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.235958"
                                 y3="-0.455041"
                                 z3="-0.000631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.548787"
                                 y3="0.444354"
                                 z3="0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.750616"
                                 y3="-0.326583"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.63219"
                                 y3="-0.438892"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.998326"
                                 y3="0.335591"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.619159"
                                 y3="1.857397"
                                 z3="0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.070233"
                                 y3="1.744059"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.876457"
                                 y3="2.500195"
                                 z3="0.000528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.146083"
                                 y3="-0.548835"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.543674"
                                 y3="-0.050745"
                                 z3="-0.000718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.44967"
                                 y3="1.175824"
                                 z3="-0.001146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.290708"
                                 y3="2.469445"
                                 z3="0.000807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.054946"
                                 y3="2.219476"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.92897"
                                 y3="3.592751"
                                 z3="0.000748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.992395"
                                 y3="1.142828"
                                 z3="0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.685803"
                                 y3="-0.682305"
                                 z3="-0.89615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.686584"
                                 y3="-0.682258"
                                 z3="0.894623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.50741"
                                 y3="0.855902"
                                 z3="-0.001596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.275889"
                                 y3="1.795915"
                                 z3="0.894835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.27511"
                                 y3="1.795864"
                                 z3="-0.89701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 3 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.18969999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O4S/c1-2-17-10(14)11-9-6-4-3-5-7(13(15)16)8(6)18-12-9/h3-5,11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,13,14,9,12,10,11,16,6,7,8,5,3,4,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27SOO1O1O1NN2NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1;s3s4;;s1s9;s6s7s9;s8s10;s9;s12;s13s14;s2s5s6;s2;s17;s13;s14;s15;s6;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.074749 0.000000 4.574048 9.513215 0.000000 2.742946 8.532217 2.288511 0.000000 4.750921 2.360111 8.940424 7.463663 0.000000 3.967570 2.247181 7.285695 6.304894 2.385310 0.000000 1.837397 4.322153 6.107286 4.532079 2.931585 2.403069 0.000000 3.284582 8.423340 1.289696 1.299952 7.708315 6.178454 4.842742 0.000000 2.659970 4.687087 4.830042 4.177921 4.493449 2.484710 2.412734 3.795279 0.000000 1.793240 5.940290 3.652106 2.750422 5.310415 3.693520 2.608300 2.488660 1.427843 0.000000 2.599451 3.617773 6.032208 4.914886 3.035985 1.401316 1.339165 4.868175 1.474731 2.385451 0.000000 2.907588 7.137584 2.378638 2.359611 6.697983 4.918110 4.016705 1.468616 2.451952 1.412535 3.712206 0.000000 4.012276 4.960401 5.045807 5.015278 5.386419 3.070195 3.767800 4.292855 1.414794 2.459667 2.615113 2.824240 0.000000 4.181450 7.323222 2.793667 3.642524 7.328731 5.241943 4.952268 2.488967 2.836710 2.455391 4.298047 1.410302 2.453693 0.000000 4.608368 6.353587 4.206053 4.797603 6.758633 4.474470 4.845041 3.781622 2.447282 2.829578 3.864135 2.438053 1.412086 1.413097 0.000000 4.780863 1.410043 8.545770 7.349672 1.244007 1.402980 2.977528 7.382637 3.826028 4.901740 2.516296 6.207735 4.468445 6.625704 5.875584 0.000000 7.217690 1.492947 10.916043 9.796919 2.783195 3.632652 5.395312 9.787985 6.112545 7.299504 4.926798 8.550732 6.451474 8.798904 7.846378 2.448783 0.000000 8.482474 2.421754 11.863731 10.952299 4.273126 4.654694 6.701088 10.809365 7.036579 8.336781 6.037415 9.485284 7.101612 9.536847 8.430798 3.726679 1.524894 0.000000 4.848862 4.343940 6.114586 6.092017 5.236736 2.852684 4.233887 5.389186 2.192201 3.461904 2.928316 3.920597 1.096568 3.438329 2.167383 4.154898 5.826235 6.293351 0.000000 5.063776 8.381495 2.444978 3.968176 8.420966 6.327093 5.995176 2.680636 3.929912 3.434000 5.388522 2.159970 3.454813 1.093472 2.196501 7.714815 9.863438 10.556333 4.352837 0.000000 5.700627 6.831507 4.861812 5.767408 7.534334 5.177514 5.850358 4.659057 3.437631 3.923390 4.776367 3.428209 2.174180 2.172589 1.093817 6.550488 8.313572 8.720272 2.487727 2.530940 0.000000 4.667583 2.254039 7.428263 6.748170 3.221429 1.021223 3.299979 6.430052 2.635426 4.021107 2.086144 5.055584 2.707549 5.098204 4.100056 2.047613 3.746492 4.457397 2.157696 6.142435 4.623768 0.000000 7.260901 2.118178 11.124242 9.889311 2.722456 3.958745 5.442757 9.964685 6.398675 7.498657 5.138246 8.789368 6.856145 9.130103 8.253491 2.696587 1.104929 2.199356 6.312298 10.203223 8.778684 4.216193 0.000000 7.261494 2.118169 11.124900 9.890123 2.722753 3.958993 5.443371 9.965438 6.399139 7.499259 5.138700 8.790013 6.856499 9.130659 8.253908 2.696626 1.104929 2.199357 6.312497 10.203806 8.779031 4.216337 1.790773 0.000000 9.362579 3.393120 12.896643 11.900893 4.912446 5.639782 7.548949 11.816313 8.066702 9.333237 6.996081 10.518613 8.188047 10.614865 9.526839 4.581971 2.162931 1.105063 7.394884 11.642483 9.825254 5.522474 2.546480 2.546478 0.000000 8.630502 2.678353 11.794791 11.005823 4.696809 4.754878 6.904424 10.787381 7.014497 8.350485 6.135650 9.431047 6.953070 9.388990 8.231436 4.011703 2.179061 1.103401 6.088951 10.378157 8.446758 4.424336 3.114065 2.547277 1.789932 0.000000 8.630004 2.678361 11.794173 11.005094 4.696636 4.754674 6.903940 10.786687 7.014076 8.349946 6.135270 9.430447 6.952724 9.388452 8.231021 4.011678 2.179060 1.103401 6.088748 10.377586 8.446402 4.424201 2.547274 3.114065 1.789932 1.791845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9N3O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.48607"
                                 y3="-1.901272"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.111408"
                                 y3="0.458987"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.401807"
                                 y3="0.462819"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.196909"
                                 y3="-1.482818"
                                 z3="0.000809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.262216"
                                 y3="-1.743056"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.879159"
                                 y3="0.200358"
                                 z3="-0.000453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.332485"
                                 y3="-1.63881"
                                 z3="0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.287202"
                                 y3="-0.186005"
                                 z3="0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.573638"
                                 y3="0.597309"
                                 z3="-0.00041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.799054"
                                 y3="-0.135556"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.579058"
                                 y3="-0.32254"
                                 z3="-0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.025383"
                                 y3="0.565423"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.599659"
                                 y3="2.011864"
                                 z3="-0.000706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.053082"
                                 y3="1.975453"
                                 z3="-0.000298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.836179"
                                 y3="2.693778"
                                 z3="-0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.088266"
                                 y3="-0.511271"
                                 z3="-0.000424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.500299"
                                 y3="-0.08862"
                                 z3="0.000577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.444317"
                                 y3="1.108932"
                                 z3="0.001005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.328956"
                                 y3="2.595076"
                                 z3="-0.000948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0224"
                                 y3="2.48152"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.854401"
                                 y3="3.787443"
                                 z3="-0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9882"
                                 y3="1.215742"
                                 z3="-0.000602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.622551"
                                 y3="-0.724327"
                                 z3="0.896009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.623333"
                                 y3="-0.724304"
                                 z3="-0.894764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.491503"
                                 y3="0.755994"
                                 z3="0.001455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.290069"
                                 y3="1.734168"
                                 z3="-0.894976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.289289"
                                 y3="1.734141"
                                 z3="0.896869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 3 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.18969999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O4S/c1-2-17-10(14)11-9-6-4-3-5-7(13(15)16)8(6)18-12-9/h3-5,11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,13,14,9,12,10,11,16,6,7,8,5,3,4,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27SOO1O1O1NN2NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1;s3s4;;s1s9;s6s7s9;s8s10;s9;s12;s13s14;s2s5s6;s2;s17;s13;s14;s15;s6;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0228522 0.1640061 0.1415991</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= 8515 NPrTT= 43769 LenC2= 7101 LenP2D= 22832.</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= 206 RedAO= T EigKep= 5.22D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 192 193 193 193 193 MxSgAt= 27 MxSgA2= 27.</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">-1247.97715196120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.20940652967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.767745431533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.34341525939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.865991270277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.12732557732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.783910317929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.24054028945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113214712128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.29960922716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059068937715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.43213793540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132528708240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47598679737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043848861969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47729468063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001307883262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47942123244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002126551806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47952797344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106741001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956336682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035393382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47957618787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012821050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959005185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013863976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47959404285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003991002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956209756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031945293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956188555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000212006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956174659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956213413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000387538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956244215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956245061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956245081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.47956245089</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">-1248.47956245090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1248.47956245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.243669496963e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.654337942160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.801788092198e+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=231886669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148720 IEndB=      148720 NGot=   939524096 MDV=   712072196</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072196 LenY=   712029319</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=  21321 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523616 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=231746241.</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= 21321 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.13D-14 1.19D-09 XBig12= 8.40D+02 1.87D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 4.76D+02 5.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 2.27D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 2.92D-03 5.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 1.26D-06 1.10D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 1.05D-10 1.34D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 2.32D-14 2.41D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.43D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 421 with 84 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 176.02 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">275.551 -5.170 181.634 -0.001 -0.020 70.867</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">522.695 -27.959 491.779 -0.010 -0.089 107.602</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">PT1469S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T21:20:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.15554 -18.81653 -18.81494 -18.81368 -18.76685 -14.22409 -14.07274 -14.03810 -10.06641 -10.01464 -10.00085 -9.98572 -9.97073 -9.96808 -9.96722 -9.96175 -9.95602 -9.90571 -7.75421 -5.77747 -5.77214 -5.76438 -1.12235 -1.02545 -0.96807 -0.94563 -0.92299 -0.86858 -0.83447 -0.77076 -0.74289 -0.72206 -0.69980 -0.66220 -0.63103 -0.60098 -0.57740 -0.56224 -0.54139 -0.52042 -0.49820 -0.48331 -0.48105 -0.47587 -0.45436 -0.45041 -0.44234 -0.43714 -0.42021 -0.40487 -0.39318 -0.38352 -0.37518 -0.37041 -0.35988 -0.35197 -0.34368 -0.33144 -0.32151 -0.30978 -0.28222 -0.27717 -0.27436 -0.26532 -0.26530 -0.26053 -0.25311 -0.23386 -0.22298</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.15394 -0.09953 -0.07394 -0.05579 -0.04367 -0.00146 0.00677 0.02821 0.04504 0.06581 0.07158 0.07755 0.08504 0.09787 0.10901 0.12068 0.13246 0.14035 0.15360 0.15427 0.15686 0.17528 0.18046 0.18256 0.18873 0.19371 0.20173 0.21219 0.22173 0.22433 0.23930 0.24096 0.25748 0.26069 0.26628 0.27412 0.28360 0.29068 0.29718 0.30155 0.31375 0.31681 0.32353 0.33276 0.34011 0.34921 0.35748 0.36323 0.36437 0.36939 0.38702 0.40634 0.42352 0.42837 0.42839 0.44547 0.45598 0.46934 0.47333 0.49177 0.51730 0.52340 0.52849 0.52917 0.54736 0.55451 0.55974 0.56955 0.58608 0.60076 0.60791 0.61849 0.66493 0.66867 0.68183 0.68432 0.70411 0.71200 0.71587 0.73145 0.75316 0.78215 0.80209 0.81016 0.81465 0.84582 0.85510 0.86549 0.88493 0.91988 0.93459 0.94967 0.95982 0.98694 0.99863 1.03226 1.05110 1.05447 1.06627 1.07045 1.08361 1.10958 1.14082 1.17767 1.20343 1.24514 1.26143 1.30543 1.36827 1.40331 1.46188 1.54435 1.64149 1.69817 1.73390 5.05514 5.10983 5.19889 7.42226 22.23769 22.37465 22.48097 22.49428 22.52546 22.57203 22.60703 22.63664 22.65653 22.74421 31.33310 31.43455 31.51150 41.43695 41.49652 41.51772 41.53979 191.67761</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.486453 -0.318706 -0.198665 -0.198715 -0.197551 -0.445522 -0.340777 0.013137 0.373412 -0.590222 0.211555 0.503916 -0.363968 -0.364564 -0.209458 0.277607 -0.214599 -0.672457 0.225585 0.292058 0.245345 0.343473 0.233440 0.233427 0.217337 0.229229 0.229230</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O O O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.486453 -0.318706 -0.198665 -0.198715 -0.197551 -0.102049 -0.340777 0.013137 0.373412 -0.590222 0.211555 0.503916 -0.138383 -0.072506 0.035887 0.277607 0.252269 0.003339</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">1.78638992e+00 2.86080310e+00 -5.37372497e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.75551425e+02 -5.17049304e+00 1.81634488e+02 -1.10366465e-03 -1.97096647e-02 7.08669088e+01</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">-27.5676 -7.9733 -2.3606 -1.0381 0.0014 0.0022 0.0022 28.6618 45.4478</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">-25.4186 28.6194 45.2362 59.0001 78.6870 104.0826 143.7909 147.0062 195.2745 197.1199 206.5602 207.1830 247.9204 297.4350 305.2650 347.9075 369.1511 378.4003 465.1883 489.5738 492.4164 535.5763 542.6173 581.2297 596.6782 624.2993 661.3386 699.3118 701.2711 702.8175 721.4000 725.1646 780.3108 799.1334 811.3124 851.0873 924.9551 929.5691 965.3175 991.4800 1036.1703 1041.4614 1088.9681 1108.6313 1124.4536 1139.5598 1155.0537 1166.6624 1200.7016 1214.7923 1251.3821 1309.2106 1356.7771 1359.5463 1388.6027 1399.0012 1423.6484 1443.0929 1463.5059 1475.5997 1488.1395 1494.7591 1514.5741 1574.8236 1601.3936 1693.4068 2996.5180 3010.5015 3069.4706 3094.2567 3107.6419 3130.3215 3165.5217 3184.8559 3560.0088</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">2.4983 6.7453 5.3629 5.1807 6.7169 6.0629 4.3581 6.9955 7.7745 4.2365 6.4768 8.0107 1.2182 9.4328 7.0822 8.8988 5.5374 6.4619 5.6714 11.7689 4.1845 9.5881 8.4343 7.0520 1.2423 5.8964 9.1466 10.3958 8.4651 4.7546 7.4499 3.8754 5.5886 1.0960 1.6955 5.4937 6.3750 1.4129 5.3092 1.3568 3.4473 4.6005 2.5818 2.4468 3.3853 1.4673 2.4323 1.8725 1.6867 4.3198 1.1286 3.0696 4.5383 1.5592 4.2439 1.2659 4.4164 3.0334 1.0405 1.0607 1.1020 3.6901 2.8227 6.4307 7.2575 8.7002 1.0356 1.0580 1.1069 1.0986 1.1029 1.0898 1.0911 1.0973 1.0760</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0010 0.0033 0.0065 0.0106 0.0245 0.0387 0.0531 0.0891 0.1747 0.0970 0.1628 0.2026 0.0441 0.4917 0.3888 0.6346 0.4446 0.5451 0.7231 1.6620 0.5978 1.6204 1.4631 1.4036 0.2606 1.3540 2.3570 2.9954 2.4528 1.3837 2.2843 1.2007 2.0049 0.4124 0.6575 2.3446 3.2135 0.7193 2.9149 0.7858 2.1807 2.9399 1.8039 1.7718 2.5219 1.1227 1.9120 1.5016 1.4327 3.7560 1.0413 3.0999 4.9222 1.6980 4.8214 1.4598 5.2738 3.7219 1.3131 1.3608 1.4378 4.8577 3.8150 9.3967 10.9656 14.6995 5.4789 5.6494 6.1446 6.1973 6.2755 6.2919 6.4420 6.5578 8.0350</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0515 0.9993 1.0005 0.1751 2.9913 1.7635 1.4328 2.8194 8.7996 0.9749 0.4759 0.0684 0.6292 9.2093 14.0025 0.8328 2.1008 2.1151 0.5864 10.8879 3.3119 1.7713 1.9040 19.4147 59.0739 7.4892 9.0997 14.9356 30.6378 6.4734 4.1468 45.0452 0.5811 3.1341 54.8158 5.3934 2.6789 0.4182 122.7199 1.4905 117.7355 126.5594 150.1827 80.7565 223.1052 5.1667 109.6053 139.4056 12.3619 267.6808 0.0001 28.3897 65.6670 35.2986 186.1074 27.5196 2.8462 27.5680 12.6805 24.4173 20.1591 30.0827 857.5960 14.9263 34.2611 225.8856 20.9361 22.3131 6.7067 30.0195 45.3869 8.4286 7.2740 4.4512 27.9244</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,13,14,9,12,10,11,16,6,7,8,5,3,4,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27SOO1O1O1NN2NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1;s3s4;;s1s9;s6s7s9;s8s10;s9;s12;s13s14;s2s5s6;s2;s17;s13;s14;s15;s6;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
