<?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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.2222"
                        y3="-1.2379"
                        z3="-1.8764"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.4653"
                        y3="-2.2300"
                        z3="-0.5633"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.9458"
                        y3="1.7789"
                        z3="-1.1374"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.6364"
                        y3="2.3276"
                        z3="0.2076"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.2290"
                        y3="0.0610"
                        z3="0.8567"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8297"
                        y3="-1.6561"
                        z3="-0.1655"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.5698"
                        y3="-2.2106"
                        z3="1.3004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4327"
                        y3="0.5982"
                        z3="-0.6535"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4816"
                        y3="0.9651"
                        z3="0.1790"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1009"
                        y3="-0.7308"
                        z3="-0.8291"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6986"
                        y3="2.7860"
                        z3="-0.5936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8345"
                        y3="-1.2096"
                        z3="0.6253"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5204"
                        y3="-0.9071"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1625"
                        y3="-0.1611"
                        z3="1.1231"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7022"
                        y3="-0.6207"
                        z3="-0.6810"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9880"
                        y3="0.8731"
                        z3="1.5642"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.5278"
                        y3="0.4136"
                        z3="-0.2399"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.1705"
                        y3="1.1604"
                        z3="0.8828"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.1714"
                        y3="1.8921"
                        z3="-1.7782"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.5108"
                        y3="3.8255"
                        z3="-0.8219"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2451"
                        y3="-0.3703"
                        z3="1.6677"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9974"
                        y3="-1.1918"
                        z3="-1.5578"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7098"
                        y3="1.4549"
                        z3="2.4381"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.4486"
                        y3="0.6376"
                        z3="-0.7704"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.8132"
                        y3="1.9658"
                        z3="1.2262"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.3333"
                        y3="-1.9427"
                        z3="1.9060"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3235"
                        y3="-3.1818"
                        z3="1.1684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="C 11 H 9 N 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.28119999999984</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/C11H9N5S2/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,13H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,13,8,9,10,12,7,3,4,5,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27SSNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;;;;s3;s4s5s8;s1s6s8;s3s4;s5s6s7;s2;s13;s13;s14;s15;s16s17;s3;s11;s14;s15;s16;s17;s18;s7;s7;/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-25251.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=000151056.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151056</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 32 14 14 14 14 14 12 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 11 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 10 13 8 11 19 9 11 9 12 10 12 12 26 27 9 10 20 14 15 16 21 17 22 18 23 18 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.0625 1.762 1.7837 1.3658 1.3699 1.0115 1.3716 1.3159 1.3547 1.3504 1.3519 1.3544 1.4137 1.0107 1.0106 1.3885 1.381 1.0807 1.3943 1.3942 1.3948 1.0872 1.395 1.0872 1.3947 1.0861 1.3949 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 1 8 8 11 9 9 10 12 12 26 3 3 9 4 4 5 1 1 6 3 3 4 5 5 6 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 13 11 19 19 11 12 12 26 27 27 9 10 10 5 8 8 6 8 8 4 20 20 6 7 7 14 15 15 16 21 21 17 22 22 18 23 23 18 24 24 17 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">102.2753 101.6041 107.3969 126.452 126.1511 104.6508 112.3979 117.4455 119.4322 119.4288 121.1389 104.6735 134.527 120.7995 126.1754 111.1164 122.7082 119.9726 122.2055 117.8219 112.1624 121.8547 125.983 128.8269 115.6239 115.5491 119.9717 119.9384 120.0899 119.9553 121.1201 118.9245 119.9567 121.111 118.9324 120.001 120.0026 119.9965 119.9899 120.0172 119.9929 120.0073 119.9997 119.9931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 2 2 1 1 11 11 19 19 8 8 19 19 11 11 9 9 12 12 9 9 12 12 10 10 26 26 27 27 3 3 10 10 3 3 9 9 2 2 15 15 2 2 14 14 13 13 21 21 13 13 22 22 14 14 23 23 15 15 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">2 10 10 13 13 8 8 8 8 11 11 11 11 9 9 11 11 9 9 12 12 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">13 6 8 14 15 9 10 9 10 4 20 4 20 5 8 3 20 4 8 6 7 1 8 5 7 5 6 5 6 4 5 4 5 1 6 1 6 16 21 16 21 17 22 17 22 18 23 18 23 18 24 18 24 17 25 17 25 16 25 16 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-89.9974 -60.0151 120.0046 89.9902 -90.0212 -0.0013 -179.9899 179.9164 -0.0723 0.0064 179.9767 -179.9116 0.0587 179.9864 0.0076 -0.0085 -179.9773 -179.9907 -0.0142 0.0079 179.9892 -179.9952 -0.014 0.0063 -179.975 0.04 -179.9762 179.9797 -0.0365 -0.0039 -179.9836 179.9867 0.007 -0.0239 179.9953 179.9889 0.0081 179.9839 0.0184 -0.0047 -179.9702 -179.9846 0.0046 0.004 179.9932 0.0019 179.9816 179.9682 -0.0522 -0.0005 -179.9952 -179.9899 0.0154 0.0016 179.9908 -179.9781 0.0111 -0.0023 -179.9915 179.9924 0.0032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</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= 9045 NPrTT= 45553 LenC2= 7981 LenP2D= 25318.</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= 214 RedAO= T EigKep= 1.01D-03 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 23 out of a maximum of 144</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">0.00311 0.00772 0.01457 0.01523 0.01906 0.02057 0.02099 0.02127 0.02156 0.02158 0.02159 0.02166 0.02172 0.02178 0.02226 0.02256 0.02302 0.02360 0.02384 0.02448 0.02986 0.04304 0.04924 0.06243 0.10241 0.15102 0.15625 0.15942 0.15999 0.16005 0.16015 0.16030 0.16053 0.16126 0.17477 0.20839 0.22021 0.22127 0.23047 0.23946 0.24401 0.25006 0.25165 0.25355 0.26317 0.26613 0.27042 0.28636 0.34941 0.35161 0.35265 0.35273 0.35398 0.35937 0.36709 0.41334 0.42381 0.42540 0.44187 0.45366 0.45741 0.45871 0.45895 0.46311 0.46505 0.46633 0.47142 0.48330 0.49679 0.51464 0.51879 0.53028 0.54033 0.57088 0.64915</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.02461969D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00152029 0.00000108 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000064 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">4.33878 3.47550 3.46949 2.64435 2.63842 1.92644 2.66280 2.54205 2.56711 2.58970 2.54675 2.62725 2.60093 1.92049 1.91913 2.72691 2.66399 2.05649 2.67645 2.67758 2.66738 2.07169 2.67237 2.06925 2.67768 2.07058 2.67203 2.07007 2.07060 1.80178 1.79309 1.85872 2.20449 2.21973 1.82573 1.99006 2.06401 2.07090 2.08892 2.12157 1.83962 2.37725 2.06609 2.21973 1.91788 2.14502 2.12857 2.06774 2.08590 1.98280 2.13137 2.16902 2.21470 2.04508 2.02339 2.11405 2.05755 2.10997 2.07988 2.07608 2.12708 2.08411 2.09304 2.10603 2.10141 2.08773 2.09405 2.09589 2.08823 2.09894 2.09473 2.09475 2.09368 -1.68184 0.66544 -2.52389 1.10901 -2.09312 0.00679 3.12421 -3.11258 0.00485 -0.00322 3.13533 3.11588 -0.02875 -3.09988 0.00632 -0.00195 -3.14043 3.10817 0.00623 0.02471 -3.12147 3.11070 0.01733 -0.03755 3.10859 0.01370 -3.13198 3.09190 -0.05378 -0.00830 3.09971 -3.13088 -0.02288 0.08296 -3.10517 -3.08511 0.00994 3.07710 -0.08248 -0.00213 3.12147 -3.05707 0.08668 0.02413 -3.11530 -0.01721 3.12857 -3.14027 0.00551 -0.02686 3.13174 3.11256 -0.01203 0.01444 -3.13554 -3.13135 0.00185 0.00786 -3.12535 3.13234 -0.00087</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00010 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00006 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00178 -0.00150 -0.00040 -0.00036 0.00003 0.00003 -0.00002 -0.00003 0.00010 -0.00006 0.00016 0.00000 -0.00005 0.00021 -0.00019 -0.00003 0.00008 -0.00021 0.00023 -0.00018 0.00027 -0.00001 -0.00013 0.00028 0.00011 -0.00026 0.00024 -0.00013 -0.00015 0.00010 -0.00015 0.00010 -0.00025 0.00002 -0.00025 0.00002 -0.00001 0.00003 -0.00005 -0.00001 -0.00006 -0.00005 -0.00002 -0.00002 0.00008 0.00005 0.00003 0.00001 0.00007 0.00000 0.00006 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00004 -0.00005 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">0.00035 -0.00008 -0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00010 0.00005 -0.00009 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00008 -0.00001 0.00002 0.00000 -0.00006 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00008 0.00012 -0.00004 0.00006 -0.00003 -0.00003 0.00000 -0.00007 0.00007 0.00009 -0.00008 0.00000 -0.00001 -0.00008 0.00009 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00010 0.00096 0.00100 -0.00109 -0.00104 -0.00001 0.00013 -0.00016 -0.00002 0.00000 0.00006 0.00015 0.00020 -0.00005 -0.00002 0.00001 -0.00005 0.00014 0.00011 -0.00012 -0.00012 0.00004 -0.00001 0.00007 0.00007 -0.00001 -0.00001 -0.00014 -0.00014 0.00002 0.00004 -0.00009 -0.00006 -0.00019 -0.00014 -0.00003 0.00001 0.00003 -0.00016 -0.00002 -0.00021 0.00007 0.00005 0.00012 0.00010 -0.00008 -0.00012 0.00012 0.00008 -0.00013 -0.00005 -0.00011 -0.00003 0.00008 0.00005 0.00012 0.00009 0.00003 0.00006 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">0.00038 -0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00009 0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00005 0.00008 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00007 -0.00082 -0.00050 -0.00149 -0.00140 0.00002 0.00016 -0.00018 -0.00005 0.00010 0.00000 0.00030 0.00020 -0.00010 0.00019 -0.00018 -0.00007 0.00022 -0.00010 0.00011 -0.00030 0.00031 -0.00002 -0.00006 0.00035 0.00011 -0.00026 0.00010 -0.00027 -0.00013 0.00014 -0.00024 0.00004 -0.00043 -0.00012 -0.00029 0.00003 0.00002 -0.00013 -0.00007 -0.00022 0.00002 0.00000 0.00010 0.00009 -0.00001 -0.00007 0.00015 0.00009 -0.00006 -0.00006 -0.00005 -0.00004 0.00004 0.00003 0.00011 0.00009 -0.00001 0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">4.33916 3.47546 3.46944 2.64436 2.63841 1.92644 2.66284 2.54204 2.56709 2.58980 2.54680 2.62718 2.60092 1.92049 1.91914 2.72695 2.66395 2.05649 2.67646 2.67762 2.66737 2.07170 2.67238 2.06925 2.67768 2.07058 2.67203 2.07007 2.07060 1.80171 1.79307 1.85872 2.20449 2.21974 1.82570 1.99002 2.06403 2.07090 2.08891 2.12157 1.83960 2.37728 2.06609 2.21970 1.91789 2.14505 2.12852 2.06782 2.08588 1.98283 2.13136 2.16900 2.21470 2.04503 2.02344 2.11407 2.05753 2.10998 2.07987 2.07602 2.12715 2.08410 2.09303 2.10606 2.10141 2.08773 2.09404 2.09588 2.08824 2.09894 2.09474 2.09472 2.09369 -1.68192 0.66462 -2.52439 1.10753 -2.09452 0.00681 3.12437 -3.11276 0.00480 -0.00312 3.13533 3.11619 -0.02855 -3.09998 0.00651 -0.00213 -3.14050 3.10840 0.00613 0.02482 -3.12178 3.11101 0.01731 -0.03760 3.10894 0.01381 -3.13224 3.09200 -0.05405 -0.00843 3.09985 -3.13112 -0.02284 0.08253 -3.10529 -3.08540 0.00997 3.07712 -0.08261 -0.00220 3.12126 -3.05705 0.08668 0.02423 -3.11522 -0.01722 3.12850 -3.14012 0.00560 -0.02692 3.13169 3.11251 -0.01207 0.01449 -3.13551 -3.13124 0.00195 0.00785 -3.12534 3.13232 -0.00087</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">0.000052 0.000011 0.007841 0.001520</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.121803e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 11 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 10 13 8 11 19 9 11 9 12 10 12 12 26 27 9 10 20 14 15 16 21 17 22 18 23 18 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.296 1.8392 1.836 1.3993 1.3962 1.0194 1.4091 1.3452 1.3585 1.3704 1.3477 1.3903 1.3764 1.0163 1.0156 1.443 1.4097 1.0882 1.4163 1.4169 1.4115 1.0963 1.4142 1.095 1.417 1.0957 1.414 1.0954 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 1 8 8 11 9 9 10 12 12 26 3 3 9 4 4 5 1 1 6 3 3 4 5 5 6 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 13 11 19 19 11 12 12 26 27 27 9 10 10 5 8 8 6 8 8 4 20 20 6 7 7 14 15 15 16 21 21 17 22 22 18 23 23 18 24 24 17 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">103.2345 102.7365 106.4969 126.3081 127.1813 104.6064 114.022 118.2588 118.6536 119.6864 121.557 105.4022 136.2067 118.3785 127.1809 109.8866 122.9004 121.958 118.4728 119.5132 113.6058 122.1185 124.2754 126.8929 117.1747 115.9319 121.126 117.8889 120.8924 119.1683 118.9507 121.8727 119.4105 119.9225 120.6669 120.4017 119.6179 119.98 120.0855 119.6467 120.2606 120.0189 120.0201 119.9592</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">10 2 2 1 1 11 11 19 19 8 8 19 19 11 11 9 9 12 12 9 9 12 12 10 10 26 26 27 27 3 3 10 10 3 3 9 9 2 2 15 15 2 2 14 14 13 13 21 21 13 13 22 22 14 14 23 23 15 15 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">2 10 10 13 13 8 8 8 8 11 11 11 11 9 9 11 11 9 9 12 12 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">13 6 8 14 15 9 10 9 10 4 20 4 20 5 8 3 20 4 8 6 7 1 8 5 7 5 6 5 6 4 5 4 5 1 6 1 6 16 21 16 21 17 22 17 22 18 23 18 23 18 24 18 24 17 25 17 25 16 25 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-96.3626 38.127 -144.6081 63.5418 -119.9271 0.3889 179.0043 -178.3375 0.2779 -0.1848 179.6411 178.527 -1.6471 -177.6098 0.3621 -0.1116 -179.9331 178.0852 0.3568 1.4158 -178.8473 178.2301 0.993 -2.1512 178.1091 0.785 -179.449 177.1526 -3.0814 -0.4753 177.6002 -179.3862 -1.3107 4.7532 -177.9133 -176.764 0.5695 176.3049 -4.7258 -0.1222 178.8472 -175.1572 4.9666 1.3825 -178.4937 -0.986 179.2538 -179.924 0.3158 -1.5388 179.4356 178.3365 -0.6891 0.8276 -179.6531 -179.4131 0.1062 0.4501 -179.0695 179.4697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.2222"
                                 y3="-1.2379"
                                 z3="-1.8764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.4653"
                                 y3="-2.2300"
                                 z3="-0.5633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.9458"
                                 y3="1.7789"
                                 z3="-1.1374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.6364"
                                 y3="2.3276"
                                 z3="0.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.2290"
                                 y3="0.0610"
                                 z3="0.8567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.8297"
                                 y3="-1.6561"
                                 z3="-0.1655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.5698"
                                 y3="-2.2106"
                                 z3="1.3004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.4327"
                                 y3="0.5982"
                                 z3="-0.6535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4816"
                                 y3="0.9651"
                                 z3="0.1790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1009"
                                 y3="-0.7308"
                                 z3="-0.8291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6986"
                                 y3="2.7860"
                                 z3="-0.5936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.8345"
                                 y3="-1.2096"
                                 z3="0.6253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5204"
                                 y3="-0.9071"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1625"
                                 y3="-0.1611"
                                 z3="1.1231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7022"
                                 y3="-0.6207"
                                 z3="-0.6810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9880"
                                 y3="0.8731"
                                 z3="1.5642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.5278"
                                 y3="0.4136"
                                 z3="-0.2399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.1705"
                                 y3="1.1604"
                                 z3="0.8828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.1714"
                                 y3="1.8921"
                                 z3="-1.7782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.5108"
                                 y3="3.8255"
                                 z3="-0.8219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.2451"
                                 y3="-0.3703"
                                 z3="1.6677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.9974"
                                 y3="-1.1918"
                                 z3="-1.5578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.7098"
                                 y3="1.4549"
                                 z3="2.4381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.4486"
                                 y3="0.6376"
                                 z3="-0.7704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.8132"
                                 y3="1.9658"
                                 z3="1.2262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.3333"
                                 y3="-1.9427"
                                 z3="1.9060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.3235"
                                 y3="-3.1818"
                                 z3="1.1684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 9 N 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.28119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N5S2/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,13H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,13,8,9,10,12,7,3,4,5,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27SSNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;;;;s3;s4s5s8;s1s6s8;s3s4;s5s6s7;s2;s13;s13;s14;s15;s16s17;s3;s11;s14;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.062472 0.000000 3.318347 4.713202 0.000000 5.022693 6.179802 2.228952 0.000000 4.589963 5.413089 3.484339 2.431045 0.000000 2.704138 3.368179 3.677648 4.081646 2.439542 0.000000 5.041574 5.368984 5.361376 4.760326 2.339483 2.341854 0.000000 2.757797 4.050340 1.365754 2.276227 2.407484 2.340432 4.034139 0.000000 4.048260 5.132026 2.180335 1.371564 1.354725 2.722929 3.539320 1.388475 0.000000 1.761982 2.983896 2.533318 3.575796 2.828017 1.351923 3.580509 1.381002 2.408044 0.000000 4.639700 5.930551 1.369918 1.315873 3.445449 4.464606 5.661681 2.204713 2.127364 3.574995 0.000000 3.950028 4.576272 3.950371 3.567282 1.350408 1.354382 1.413657 2.620785 2.247897 2.312985 4.329065 0.000000 2.985868 1.783710 4.530438 6.090862 5.892810 4.417246 6.362260 4.280323 5.343862 3.719381 5.638473 5.399661 0.000000 3.731121 2.758692 4.305228 5.482810 5.402645 4.453445 6.090250 4.081459 4.871069 3.845182 5.151752 5.130026 1.394253 0.000000 3.730994 2.758155 5.250741 7.046980 7.132375 5.651523 7.702968 5.277658 6.441564 4.806644 6.386070 6.691911 1.394153 2.415923 0.000000 4.893230 4.058830 4.857355 5.965720 6.309608 5.709549 7.251451 4.953418 5.643028 5.001948 5.502682 6.254653 2.414885 1.394844 2.789703 0.000000 4.893238 4.058585 5.712254 7.428958 7.841862 6.686329 8.650438 5.977684 7.043530 5.774000 6.672439 7.588597 2.414930 2.789748 1.394977 2.415968 0.000000 5.380901 4.572103 5.535366 6.939174 7.480773 6.710738 8.452826 5.837134 6.692078 5.856185 6.266472 7.399543 2.788393 2.415817 2.416008 1.394688 1.394930 0.000000 3.156179 4.598530 1.011501 3.195197 4.432216 4.235621 6.152971 2.128381 3.166541 2.940130 2.129477 4.742305 4.271593 4.252089 4.745818 4.710818 5.160892 5.144745 0.000000 5.454657 6.752268 2.146471 2.137884 4.465576 5.529964 6.721469 3.232634 3.182160 4.574706 1.080717 5.403592 6.270971 5.759265 6.853022 5.886369 6.960207 6.502763 2.539003 0.000000 3.789419 2.912788 4.157847 4.947383 4.567418 3.803722 5.167676 3.673768 4.229399 3.444951 4.872482 4.293502 2.166279 1.087187 3.408289 2.143468 3.876797 3.393682 4.358802 5.603377 0.000000 3.788900 2.911773 5.782475 7.714280 7.721410 6.009090 8.152900 5.788596 7.046001 5.170705 7.014057 7.172245 2.166132 3.408288 1.087233 3.876801 2.143710 3.394015 5.190174 7.486996 4.319012 0.000000 5.661646 4.912807 5.123728 5.858207 6.301835 6.088030 7.359594 5.239488 5.682787 5.474789 5.513349 6.412883 3.399244 2.154117 3.875791 1.086088 3.400164 2.153911 5.125392 5.836164 2.463781 4.962877 0.000000 5.661801 4.912504 6.505813 8.317440 8.847636 7.655104 9.681529 6.882406 7.993540 6.691182 7.465209 8.600574 3.399317 3.875786 2.154350 3.400054 1.086038 2.154050 5.845839 7.654973 4.962822 2.464282 4.296915 0.000000 6.400555 5.658223 6.227971 7.527615 8.272954 7.693056 9.366030 6.664448 7.437213 6.817073 6.810869 8.302503 3.874512 3.400080 3.400252 2.153971 2.154119 1.086120 5.820489 6.902621 4.287613 4.287963 2.480728 2.480778 0.000000 5.962875 6.309021 5.881135 4.898928 2.517007 3.262095 1.010670 4.628249 3.855726 4.404303 5.962403 2.103338 7.188538 6.781036 8.544560 7.851560 9.416800 9.109928 6.752809 6.977111 5.800670 9.053305 7.837862 10.464542 9.969803 0.000000 5.061773 5.180474 5.964790 5.634601 3.259116 2.517635 1.010602 4.602482 4.345629 3.864888 6.431141 2.103248 6.378753 6.262817 7.703244 7.512250 8.749464 8.665812 6.660529 7.506626 5.387573 8.061504 7.714391 9.761993 9.628448 1.760431 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5576707 0.2485205 0.2101454</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="214">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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   C  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="214">0.74110 1.22725 0.97890 1.00642 1.07462 0.94177 1.79417 1.80635 1.79560 0.21094 0.20896 0.21135 0.65269 0.80871 0.66033 0.41429 0.77801 0.60553 0.74112 1.22723 0.97916 1.00650 1.08052 0.95937 1.79777 1.79548 1.80202 0.21029 0.21153 0.20961 0.69990 0.65851 0.75377 0.52763 0.55389 0.65979 1.15910 0.83108 0.83522 0.69926 1.07045 0.98563 1.09561 0.27067 0.08516 0.32961 1.15974 0.83030 0.89013 0.73204 1.01310 0.97009 0.96054 0.20079 0.03650 0.21113 1.15970 0.83034 0.88966 0.71847 1.03669 0.92575 0.98568 0.27105 -0.11948 0.26838 1.15965 0.83040 0.88188 0.71288 0.90916 1.14400 0.90840 0.01592 0.26739 0.10814 1.15908 0.83137 0.81998 0.73181 1.06671 0.96879 1.11027 0.33225 0.18396 0.40652 1.17412 0.81398 0.75960 0.23817 0.90718 0.89050 0.88633 0.04884 -0.15192 0.12175 1.17424 0.81400 0.77606 0.30474 0.87491 0.89100 0.86326 0.22009 -0.04900 0.20481 1.17428 0.81403 0.74297 0.62601 0.86271 0.91066 0.84258 0.06133 0.20897 0.15272 1.17436 0.81412 0.78013 0.43165 0.82784 0.94157 0.82541 0.16284 0.12562 0.17642 1.17438 0.81431 0.78004 0.25428 0.84342 0.87736 0.82787 0.19121 0.14658 0.18079 1.17436 0.81399 0.74451 0.57684 0.88236 0.83969 0.89200 0.08825 0.09813 0.13379 1.17439 0.81402 0.75899 0.50931 0.90675 0.84863 0.86602 0.19110 0.04341 0.09409 1.17440 0.81403 0.75886 0.50752 0.87636 0.85993 0.88398 0.00247 0.12549 0.21261 1.17439 0.81412 0.75846 0.49961 0.88195 0.85952 0.88349 0.02190 0.13463 0.18532 1.17439 0.81413 0.75862 0.49721 0.90095 0.85199 0.87172 0.17413 0.07702 0.09094 1.17440 0.81414 0.75913 0.51358 0.88960 0.86563 0.86434 0.09715 0.17884 0.07536 0.48883 0.18517 0.51478 0.21724 0.51643 0.21628 0.51696 0.21950 0.51895 0.23642 0.51923 0.23973 0.51946 0.23860 0.49195 0.18057 0.49265 0.18319</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2107 1.9121 -0.9543</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7219</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.2712 -113.5593 -113.9223</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.7685 -0.8113 -10.5057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6869 1.0250 0.6620 17.7685 -0.8113 -10.5057</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.0656 90.8020 55.0786 -19.4783 -15.8754 10.5670 -13.2396 32.3087 15.7947 39.5211</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4481.5924 -1624.6303 -840.7511 402.6025 -100.6033 163.5351 -175.9102 31.4852 -88.3765 -1043.0649 -874.9423 -409.2518 -86.2920 8.0995 58.6392</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="0.546476"
                                 y3="1.073761"
                                 z3="-1.677747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.730191"
                                 y3="-0.893552"
                                 z3="-1.68302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.623894"
                                 y3="2.083727"
                                 z3="-2.154648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.48312"
                                 y3="1.632696"
                                 z3="-0.88858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.363769"
                                 y3="0.130759"
                                 z3="0.734941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.945339"
                                 y3="-0.169115"
                                 z3="0.335289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.057904"
                                 y3="-1.281924"
                                 z3="2.074444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.193113"
                                 y3="1.242523"
                                 z3="-1.122698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.372195"
                                 y3="0.961907"
                                 z3="-0.339549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.974982"
                                 y3="0.647187"
                                 z3="-0.736632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.992336"
                                 y3="2.28099"
                                 z3="-1.960211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.135513"
                                 y3="-0.410076"
                                 z3="1.012274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.886086"
                                 y3="-0.674233"
                                 z3="-0.273549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.406666"
                                 y3="-0.539705"
                                 z3="1.052353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.276348"
                                 y3="-0.718765"
                                 z3="-0.543432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.333416"
                                 y3="-0.452075"
                                 z3="2.113408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.194525"
                                 y3="-0.657014"
                                 z3="0.530337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.725393"
                                 y3="-0.519068"
                                 z3="1.857071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.048643"
                                 y3="2.457217"
                                 z3="-2.908857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.586679"
                                 y3="2.906631"
                                 z3="-2.623241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.324898"
                                 y3="-0.48947"
                                 z3="1.222964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.629901"
                                 y3="-0.798274"
                                 z3="-1.57673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.970875"
                                 y3="-0.335507"
                                 z3="3.140804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.270007"
                                 y3="-0.700484"
                                 z3="0.326821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.439116"
                                 y3="-0.45609"
                                 z3="2.68606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.905436"
                                 y3="-1.494356"
                                 z3="2.593467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.175975"
                                 y3="-1.73839"
                                 z3="2.287062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 9 N 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.28119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N5S2/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,13H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,13,8,9,10,12,7,3,4,5,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27SSNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;;;;s3;s4s5s8;s1s6s8;s3s4;s5s6s7;s2;s13;s13;s14;s15;s16s17;s3;s11;s14;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.295982 0.000000 3.361355 5.295723 0.000000 5.121721 6.754132 2.294140 0.000000 4.690452 5.730984 3.565281 2.478826 0.000000 2.796886 3.428825 3.754016 4.154548 2.469504 0.000000 5.139162 5.349676 5.434444 4.812088 2.344190 2.345379 0.000000 2.800340 4.502120 1.399328 2.334776 2.461154 2.382308 4.075885 0.000000 4.142374 5.593030 2.261199 1.409095 1.358458 2.761204 3.548169 1.443019 0.000000 1.839156 3.253841 2.606402 3.647102 2.852811 1.347681 3.577198 1.409722 2.450175 0.000000 4.705104 6.549952 1.396192 1.345194 3.504631 4.533931 5.719688 2.239876 2.179702 3.642923 0.000000 4.078118 4.737301 4.060415 3.646563 1.370413 1.390282 1.376353 2.700465 2.288918 2.350172 4.418744 0.000000 3.240530 1.835975 6.442419 7.746314 6.381673 3.912243 5.506850 5.494840 6.468956 4.107120 7.674038 5.190334 0.000000 3.676551 2.839910 6.517192 7.480354 5.817921 3.447819 4.639822 5.391211 6.130862 4.005587 7.614401 4.544205 1.416318 0.000000 4.290893 2.795018 7.619929 9.076165 7.792773 5.323559 6.877003 6.784992 7.833673 5.429513 8.909373 6.605109 1.416915 2.464610 0.000000 4.946521 4.144647 7.754749 8.628814 6.862373 4.642146 5.454952 6.624694 7.278843 5.281420 8.816499 5.578839 2.438651 1.411517 2.831791 0.000000 5.429142 4.117829 8.709104 10.045542 8.596910 6.162307 7.441271 7.804996 8.761638 6.431871 9.961582 7.350013 2.444468 2.838736 1.414159 2.451905 0.000000 5.700473 4.652281 8.768150 9.847101 8.192435 5.881793 6.829518 7.736145 8.519938 6.370378 9.920220 6.913579 2.818983 2.454483 2.450293 1.416967 1.413979 0.000000 3.188138 5.197107 1.019430 3.269255 4.518763 4.317335 6.230132 2.164882 3.254087 3.024486 2.170005 4.858413 6.411114 6.672519 7.462413 7.915408 8.601743 8.801131 0.000000 5.531966 7.431571 2.179283 2.154689 4.525302 5.610033 6.782842 3.278726 3.236074 4.659264 1.088246 5.497793 8.613121 8.619403 9.799099 9.820624 10.877343 10.886840 2.593294 0.000000 3.385817 2.961805 5.798497 6.534162 4.754624 2.458571 3.577199 4.569281 5.158548 3.228227 6.788301 3.467727 2.170483 1.096292 3.447287 2.197370 3.934695 3.459239 6.093905 7.827741 0.000000 4.493226 2.903222 7.826715 9.456760 8.372914 5.927475 7.634902 7.136141 8.286277 5.848917 9.163618 7.254272 2.180495 3.452782 1.095000 3.926556 2.185975 3.446457 7.548227 9.988336 4.342429 0.000000 5.575139 5.011984 8.074401 8.698954 6.792150 4.820304 5.226992 6.880000 7.350556 5.618717 9.019574 5.532756 3.432161 2.172937 3.927434 1.095704 3.444201 2.181741 8.342257 10.042524 2.532006 5.022115 0.000000 6.318628 4.968568 9.644221 11.070261 9.678181 7.234891 8.529148 8.803453 9.807123 7.445604 10.928650 8.438421 3.436867 3.934165 2.175397 3.446327 1.095431 2.181837 9.467874 11.814474 5.030080 2.514561 4.351549 0.000000 6.732101 5.747726 9.741420 10.751365 9.035599 6.809534 7.567126 8.697289 9.423599 7.353413 10.864241 7.757491 3.914695 3.445539 3.442477 2.182182 2.178838 1.095714 9.790658 11.832715 4.366756 4.352390 2.512677 2.513189 0.000000 6.062523 6.335482 5.952020 4.938845 2.511013 3.270720 1.016278 4.669882 3.854046 4.404818 6.014198 2.066063 6.514146 5.612915 7.875258 6.343507 8.400418 7.728066 6.828219 7.029175 4.558925 8.640392 6.014444 9.484549 8.409406 0.000000 5.157009 4.992103 6.036045 5.690881 3.269440 2.515001 1.015562 4.641861 4.360512 3.856695 6.490503 2.076105 4.918282 3.974503 6.227291 4.692480 6.696173 6.041339 6.735149 7.571010 2.991065 7.037109 4.460193 7.769327 6.750031 1.773266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7429027 0.1863576 0.1591371</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= 208 208 208 208 208 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="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="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= 9045 NPrTT= 45553 LenC2= 7695 LenP2D= 24199.</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= 214 RedAO= T EigKep= 1.11D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 204 204 204 204 204 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">-1493.08070468939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.66346046445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.417244224944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.17860503067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515144566215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.32191871374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143313683074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.33980152400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017882810260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35397027676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014168752761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35618632803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002216051264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35646446938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278141351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35650890978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044440400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35651215070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003240921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662422576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112075063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662379997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000425787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662449127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000691296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662455374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662460093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662460631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662460637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662460640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35662460642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1493.35662461</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.489427069199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.496191181955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.023188976502e+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=269754583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158988 IEndB=      158988 NGot=  2818572288 MDV=  2553786786</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2553786786 LenY=  2553740549</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=  23005 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">1.65660037e+00 7.52286348e-01 -3.75433395e-01</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 16 7 7 7 7 7 6 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">-0.019525310 0.024677039 -0.066068775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029803977 -0.056550565 0.035550634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026250125 0.012557787 -0.022264324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025213946 0.020519686 0.019963159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004412289 0.012008288 0.002974938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016539487 -0.007528431 -0.013869581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014969203 0.016221060 -0.013262511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021022069 -0.006021636 -0.019385830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036534121 -0.011818346 0.028410750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020351489 -0.013557924 0.018732162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009248560 0.020114562 -0.008719550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033760150 -0.035679340 0.031671320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002223461 0.005054774 0.000675923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010244493 0.001482609 0.011480134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009595705 -0.004366609 -0.010989621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002451010 0.006309666 0.008969196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009379247 0.002289365 -0.004963225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007848353 0.010028170 0.003912314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006068213 -0.000803268 -0.004082632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331905 0.005466624 -0.000363193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005282542 -0.003585053 0.001071627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184288 -0.004565203 -0.004141002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017344 0.002933082 0.005228864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005391758 0.000839008 -0.003321398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003953311 0.004856274 0.002142231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003165624 0.003273787 0.002157998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002181041 -0.004155407 -0.001509608</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066068775</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017281659</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39100500562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39102156918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016563558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39102116416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000405018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39102170783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000543662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39102173610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39102174573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39102174606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39102174603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39102174603</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">-1493.39102175</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.487951788724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.367800728505e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.960149572234e+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=269754583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158988 IEndB=      158988 NGot=  2818572288 MDV=  2553786786</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2553786786 LenY=  2553740549</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-88.120226 -88.116147 -14.077830 -14.018610 -14.014520 -14.006194 -14.002653 -10.013619 -9.994039 -9.985529 -9.975232 -9.966010 -9.947182 -9.923607 -9.920978 -9.920415 -9.919141 -9.915831 -7.719598 -7.715082 -5.743684 -5.740056 -5.738384 -5.734023 -5.728337 -5.722800 -0.963019 -0.923364 -0.845524 -0.835180 -0.807450 -0.793660 -0.737180 -0.716828 -0.688233 -0.684127 -0.635487 -0.602541 -0.599738 -0.572669 -0.557936 -0.541504 -0.534791 -0.499587 -0.479988 -0.465846 -0.452052 -0.444540 -0.427099 -0.415995 -0.413024 -0.401928 -0.389313 -0.386320 -0.376609 -0.363216 -0.343067 -0.330557 -0.316118 -0.311884 -0.301496 -0.284737 -0.270710 -0.251916 -0.248417 -0.239015 -0.236864 -0.226883 -0.210526 -0.209348 -0.195534 -0.126866 -0.079928 -0.050155 -0.043177 -0.031510 -0.011741 0.006055 0.017283 0.041218 0.061393 0.086604 0.088818 0.091901 0.104601 0.115633 0.123586 0.128911 0.130789 0.144961 0.146396 0.164039 0.176218 0.191290 0.203142 0.209271 0.212984 0.235491 0.238365 0.241927 0.251082 0.257130 0.266391 0.276137 0.280759 0.284848 0.300738 0.304715 0.317058 0.321970 0.327448 0.334492 0.342964 0.344363 0.352265 0.357942 0.360760 0.367205 0.374731 0.380879 0.383276 0.395547 0.396303 0.399617 0.406391 0.409061 0.411482 0.427430 0.435015 0.448378 0.450562 0.460675 0.465034 0.481273 0.486763 0.498175 0.521692 0.541578 0.547988 0.559266 0.567278 0.582111 0.589719 0.596929 0.604105 0.605447 0.611804 0.624604 0.635506 0.643957 0.664911 0.674010 0.693674 0.714209 0.725836 0.738204 0.745537 0.756166 0.769109 0.788777 0.809436 0.827331 0.834787 0.863889 0.899807 0.908699 0.916180 0.940902 0.955289 0.965322 0.987597 1.005078 1.015147 1.051315 1.072210 1.103596 1.108513 1.150334 1.171984 1.182325 1.264689 1.320957 1.356886 1.406416 1.413192 1.439819 1.493219 1.521335 5.075499 5.110588 5.124617 5.139536 5.193493 5.215887 7.340066 7.449203 22.270856 22.336402 22.424671 22.476257 22.521868 22.539996 22.568705 22.623455 22.653655 22.682513 22.764751 31.443971 31.455902 31.507828 31.533657 31.554637 191.577524 191.687687</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">121.096228 121.096348 22.044780 22.045999 22.045395 22.046779 22.045763 15.958503 15.955551 15.955428 15.953801 15.952774 15.956014 15.955384 15.956370 15.956168 15.955988 15.954592 18.394950 18.395524 17.454239 17.454387 17.462363 17.462471 17.475970 17.477539 1.784425 1.861399 2.046682 1.961587 2.119751 1.541035 2.027467 1.861629 1.642917 1.936273 2.020545 1.810815 1.881708 1.780568 1.475710 1.514956 1.657793 1.752911 1.485273 1.332943 1.592614 1.641514 1.138248 1.406877 1.404849 1.689548 1.577151 1.191687 1.322892 1.624102 1.230998 1.407445 1.362577 1.586010 1.736227 1.516180 1.986956 1.486976 1.574010 1.169993 1.888374 1.929226 1.825594 1.913981 1.766171 2.311745 1.874161 1.390609 1.597372 1.922016 2.016580 2.428587 2.239155 1.436670 1.352243 1.757134 2.133546 1.640791 1.280021 1.375494 1.309258 1.563845 1.177862 1.318082 1.605206 2.317148 1.535789 1.192636 1.600850 1.000972 1.196806 1.782294 1.462446 1.277981 1.816989 1.465945 1.353984 1.418241 1.355925 1.273341 1.334602 1.695677 1.747989 1.496636 1.622388 1.740000 1.614140 1.841648 1.857499 2.156859 1.716048 2.074701 1.866285 2.092866 1.651433 1.927655 1.811006 2.024359 1.979581 2.298893 2.422788 1.943533 1.953527 2.437590 2.451694 2.427629 3.228983 2.433236 1.851876 2.380126 2.240968 2.053485 3.419363 2.423835 2.541472 2.426649 2.193678 2.567007 3.106697 2.625313 2.074082 2.472606 2.182137 2.214475 2.382162 2.295991 2.330284 2.406571 2.447697 2.435929 2.487129 2.557764 2.618480 2.681732 2.743804 2.621437 2.791453 2.732233 2.940407 2.952757 3.116775 2.609729 2.932435 3.087901 3.017317 2.898923 2.762750 2.895007 2.761468 2.758441 2.730595 2.946504 2.592624 2.582647 2.669205 3.582899 3.374012 3.450169 3.872097 3.779973 3.609357 3.744084 13.830453 13.866292 13.852620 13.869723 13.898069 13.832198 29.723640 29.724835 57.408664 57.405946 57.401841 57.396767 57.407157 57.406357 57.402054 57.392602 57.394472 57.393331 57.381567 80.072649 80.072392 80.070762 80.071741 80.068786 495.146182 495.267750</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.487951788724D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4577.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 18:54:12 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 S N N N N N C 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">0.083022 0.125926 -0.361795 -0.004357 0.033743 0.062193 -0.610747 0.311448 -0.074106 -0.396255 -0.259952 -0.090236 -0.243922 -0.206724 -0.215645 -0.213389 -0.211099 -0.232169 0.326007 0.267982 0.267288 0.263542 0.244630 0.241037 0.241941 0.327478 0.324161</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-14.00619 -14.00265 -10.01362 -9.99404 -9.98553 -9.97523 -9.96601 -9.94718 -9.92361 -9.92098 -9.92042 -9.91914 -9.91583 -7.71960 -7.71508 -5.74368 -5.74006 -5.73838 -5.73402 -5.72834 -5.72280 -0.96302 -0.92336 -0.84552 -0.83518 -0.80745 -0.79366 -0.73718 -0.71683 -0.68823 -0.68413 -0.63549 -0.60254 -0.59974 -0.57267 -0.55794 -0.54150 -0.53479 -0.49959 -0.47999 -0.46585 -0.45205 -0.44454 -0.42710 -0.41600 -0.41302 -0.40193 -0.38931 -0.38632 -0.37661 -0.36322 -0.34307 -0.33056 -0.31612 -0.31188 -0.30150 -0.28474 -0.27071 -0.25192 -0.24842 -0.23901 -0.23686 -0.22688 -0.21053 -0.20935 -0.19553</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.12687 -0.07993 -0.05015 -0.04318 -0.03151 -0.01174 0.00606 0.01728 0.04122 0.06139 0.08660 0.08882 0.09190 0.10460 0.11563 0.12359 0.12891 0.13079 0.14496 0.14640 0.16404 0.17622 0.19129 0.20314 0.20927 0.21298 0.23549 0.23837 0.24193 0.25108 0.25713 0.26639 0.27614 0.28076 0.28485 0.30074 0.30472 0.31706 0.32197 0.32745 0.33449 0.34296 0.34436 0.35227 0.35794 0.36076 0.36721 0.37473 0.38088 0.38328 0.39555 0.39630 0.39962 0.40639 0.40906 0.41148 0.42743 0.43502 0.44838 0.45056 0.46067 0.46503 0.48127 0.48676 0.49817 0.52169 0.54158 0.54799 0.55927 0.56728 0.58211 0.58972 0.59693 0.60410 0.60545 0.61180 0.62460 0.63551 0.64396 0.66491 0.67401 0.69367 0.71421 0.72584 0.73820 0.74554 0.75617 0.76911 0.78878 0.80944 0.82733 0.83479 0.86389 0.89981 0.90870 0.91618 0.94090 0.95529 0.96532 0.98760 1.00508 1.01515 1.05132 1.07221 1.10360 1.10851 1.15033 1.17198 1.18232 1.26469 1.32096 1.35689 1.40642 1.41319 1.43982 1.49322 1.52134 5.07550 5.11059 5.12462 5.13954 5.19349 5.21589 7.34007 7.44920 22.27086 22.33640 22.42467 22.47626 22.52187 22.54000 22.56871 22.62345 22.65366 22.68251 22.76475 31.44397 31.45590 31.50783 31.53366 31.55464 191.57752 191.68769</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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   C  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="214">0.74115 1.22718 0.97994 1.00656 1.08354 0.94264 1.79316 1.79252 1.80637 0.21203 0.21280 0.20997 0.62500 0.60169 0.79673 0.47450 0.65375 0.81947 0.74116 1.22717 0.97999 1.00654 1.09254 0.93798 1.79929 1.79126 1.80109 0.21085 0.21316 0.21059 0.70671 0.58465 0.73202 0.62497 0.62202 0.63629 1.15916 0.83111 0.83241 0.72093 0.99395 1.08581 1.03849 0.13320 0.34156 0.25235 1.15987 0.83021 0.89621 0.76907 1.09585 0.88310 0.91487 0.27111 0.15550 0.06560 1.15970 0.83038 0.88583 0.72779 1.04847 0.91654 0.97767 0.13691 0.14900 0.16311 1.15965 0.83042 0.87558 0.73872 1.06339 0.96410 0.92710 0.18317 0.21710 0.06827 1.15905 0.83137 0.82125 0.72564 1.01219 1.09424 1.05113 0.19684 0.38144 0.32081 1.17421 0.81409 0.75399 0.29236 0.93007 0.86155 0.84089 -0.17590 0.12722 0.06221 1.17435 0.81408 0.77472 0.34686 0.86767 0.84275 0.86723 0.16035 0.10999 0.09482 1.17438 0.81404 0.74267 0.64999 0.87604 0.83536 0.85134 0.03342 0.19789 0.13621 1.17444 0.81417 0.78143 0.43577 0.81399 0.85810 0.88665 0.10911 0.18554 0.16091 1.17442 0.81434 0.78087 0.24624 0.86657 0.82732 0.83751 0.27521 0.12347 0.09670 1.17447 0.81403 0.74650 0.62025 0.88551 0.80289 0.87352 0.01148 0.26690 0.00426 1.17443 0.81401 0.76008 0.53424 0.96926 0.73879 0.89263 0.18270 0.20785 -0.10189 1.17443 0.81408 0.75852 0.52776 0.90107 0.75049 0.94660 -0.03751 0.23037 0.17239 1.17443 0.81415 0.75730 0.51975 0.91243 0.75288 0.93639 -0.03709 0.24678 0.14362 1.17443 0.81418 0.75786 0.51263 0.93833 0.75587 0.90796 0.14770 0.24198 -0.04386 1.17444 0.81418 0.75869 0.52543 0.92413 0.74477 0.92696 0.04613 0.23971 0.06809 0.48486 0.18724 0.51063 0.22303 0.50591 0.19604 0.51329 0.23050 0.51517 0.25320 0.51499 0.25153 0.51524 0.25200 0.48747 0.17593 0.48945 0.18108</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 S N N N N N C 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">0.021003 0.081714 -0.388961 -0.041375 0.004609 -0.027484 -0.593951 0.319313 -0.052811 -0.311351 -0.220119 -0.042655 -0.199805 -0.172110 -0.238207 -0.220637 -0.207078 -0.222538 0.327905 0.266342 0.298050 0.256206 0.231627 0.233473 0.232765 0.336608 0.329468</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">1.31488456e+00 2.02008420e-01 -1.49027372e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3421 0.5135 -0.3788</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4025</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.8929 -112.3440 -98.8904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5038 10.8239 -15.6242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.8505 -0.3016 13.1520 -2.5038 10.8239 -15.6242</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">182.8120 -42.8166 100.1833 -53.0516 -41.3616 16.5039 -41.4587 -4.9917 7.8588 45.5146</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6560.6387 -918.4298 -1417.9572 722.0072 -227.9738 671.4421 246.8350 -267.3148 195.0895 -1233.0046 -1115.0515 -311.9183 -18.7178 -67.5433 163.2332</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">-1493.3910217</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.881E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.307E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.5540157,-0.2242033,9.7782191,-1.8615201,8.047305,-11.6162437</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H9N5S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3148846 0.2020084 -0.1490274</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.54647592"
                        y3="1.07376129"
                        z3="-1.67774726">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000050954 0.000022006 0.000012050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000039400 -0.000033635 0.000004875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004224 0.000016728 -0.000009051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013074 0.000044802 0.000009214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000054735 0.000026032 0.000009479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000037172 -0.000020222 0.000044002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009300 0.000014790 0.000008929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014112 -0.000027691 0.000008941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016494 -0.000045262 -0.000008114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019470 0.000075174 -0.000029190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001280 -0.000019117 0.000003270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000083894 -0.000055724 -0.000047699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000030908 -0.000010859 -0.000002587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006148 -0.000005717 0.000021625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026426 0.000003597 -0.000008803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000922 -0.000008217 -0.000001912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004131 0.000003527 0.000000582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001386 0.000000539 -0.000008605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001831 0.000015083 0.000010347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001401 0.000001423 -0.000000286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005832 0.000013138 -0.000014884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002529 0.000005978 -0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000884 -0.000002043 0.000000833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001176 0.000000368 0.000000745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002469 -0.000003998 0.000003546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001820 -0.000003993 -0.000002374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001288 -0.000006707 -0.000004728</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.73019072"
                        y3="-0.89355224"
                        z3="-1.68301985"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.62389381"
                        y3="2.08372725"
                        z3="-2.15464848"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.48311988"
                        y3="1.63269597"
                        z3="-0.88858003"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.36376936"
                        y3="0.13075902"
                        z3="0.73494098"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.94533926"
                        y3="-0.16911548"
                        z3="0.33528905"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.05790432"
                        y3="-1.28192448"
                        z3="2.07444392"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.19311265"
                        y3="1.24252324"
                        z3="-1.12269843"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.37219466"
                        y3="0.96190749"
                        z3="-0.3395487"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97498153"
                        y3="0.6471869"
                        z3="-0.73663231"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.99233593"
                        y3="2.28099006"
                        z3="-1.96021147"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1355125"
                        y3="-0.41007562"
                        z3="1.01227424"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8860859"
                        y3="-0.67423287"
                        z3="-0.27354881"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.40666639"
                        y3="-0.53970523"
                        z3="1.05235287"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.27634758"
                        y3="-0.71876537"
                        z3="-0.54343211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33341612"
                        y3="-0.45207489"
                        z3="2.11340777"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.19452547"
                        y3="-0.65701414"
                        z3="0.5303375"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.72539258"
                        y3="-0.51906827"
                        z3="1.85707116"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.04864346"
                        y3="2.45721672"
                        z3="-2.90885656"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.58667921"
                        y3="2.90663105"
                        z3="-2.62324076"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.32489778"
                        y3="-0.48946956"
                        z3="1.22296418"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.62990103"
                        y3="-0.79827394"
                        z3="-1.57672967"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97087487"
                        y3="-0.33550719"
                        z3="3.14080355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.27000743"
                        y3="-0.70048443"
                        z3="0.32682094"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.43911593"
                        y3="-0.45608996"
                        z3="2.68606004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.90543587"
                        y3="-1.49435559"
                        z3="2.59346673"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.17597528"
                        y3="-1.73838973"
                        z3="2.28706152"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.28119999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9N5S2/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,13H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,13,8,9,10,12,7,3,4,5,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27SSNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;;;;s3;s4s5s8;s1s6s8;s3s4;s5s6s7;s2;s13;s13;s14;s15;s16s17;s3;s11;s14;s15;s16;s17;s18;s7;s7;/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-KIMIK2108</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H9N5S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.54648"
                        y3="1.07376"
                        z3="-1.67775"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.73019"
                        y3="-0.89355"
                        z3="-1.68302"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.62389"
                        y3="2.08373"
                        z3="-2.15465"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.48312"
                        y3="1.6327"
                        z3="-0.88858"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.36377"
                        y3="0.13076"
                        z3="0.73494"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.94534"
                        y3="-0.16912"
                        z3="0.33529"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.0579"
                        y3="-1.28192"
                        z3="2.07444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.19311"
                        y3="1.24252"
                        z3="-1.1227"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3722"
                        y3="0.96191"
                        z3="-0.33955"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97498"
                        y3="0.64719"
                        z3="-0.73663"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.99234"
                        y3="2.28099"
                        z3="-1.96021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.13551"
                        y3="-0.41008"
                        z3="1.01227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.88609"
                        y3="-0.67423"
                        z3="-0.27355"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.40667"
                        y3="-0.53971"
                        z3="1.05235"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.27635"
                        y3="-0.71877"
                        z3="-0.54343"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33342"
                        y3="-0.45208"
                        z3="2.11341"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.19453"
                        y3="-0.65701"
                        z3="0.53034"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.72539"
                        y3="-0.51907"
                        z3="1.85707"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.04864"
                        y3="2.45722"
                        z3="-2.90886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.58668"
                        y3="2.90663"
                        z3="-2.62324"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3249"
                        y3="-0.48947"
                        z3="1.22296"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6299"
                        y3="-0.79827"
                        z3="-1.57673"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97088"
                        y3="-0.33551"
                        z3="3.1408"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.27001"
                        y3="-0.70048"
                        z3="0.32682"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.43912"
                        y3="-0.45609"
                        z3="2.68606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.90544"
                        y3="-1.49436"
                        z3="2.59347"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.17597"
                        y3="-1.73839"
                        z3="2.28706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="C 11 H 9 N 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.28119999999984</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/C11H9N5S2/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,13H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,13,8,9,10,12,7,3,4,5,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27SSNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;;;;s3;s4s5s8;s1s6s8;s3s4;s5s6s7;s2;s13;s13;s14;s15;s16s17;s3;s11;s14;s15;s16;s17;s18;s7;s7;/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-8386.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=000151056-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151056</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 32 14 14 14 14 14 12 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 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">0.000108 0.000039 0.084837 0.032708</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.856638e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1426.3083799966</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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="0.546476"
                                 y3="1.073761"
                                 z3="-1.677747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.730191"
                                 y3="-0.893552"
                                 z3="-1.68302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.623894"
                                 y3="2.083727"
                                 z3="-2.154648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.48312"
                                 y3="1.632696"
                                 z3="-0.88858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.363769"
                                 y3="0.130759"
                                 z3="0.734941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.945339"
                                 y3="-0.169115"
                                 z3="0.335289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.057904"
                                 y3="-1.281924"
                                 z3="2.074444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.193113"
                                 y3="1.242523"
                                 z3="-1.122698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.372195"
                                 y3="0.961907"
                                 z3="-0.339549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.974982"
                                 y3="0.647187"
                                 z3="-0.736632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.992336"
                                 y3="2.28099"
                                 z3="-1.960211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.135513"
                                 y3="-0.410076"
                                 z3="1.012274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.886086"
                                 y3="-0.674233"
                                 z3="-0.273549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.406666"
                                 y3="-0.539705"
                                 z3="1.052353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.276348"
                                 y3="-0.718765"
                                 z3="-0.543432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.333416"
                                 y3="-0.452075"
                                 z3="2.113408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.194525"
                                 y3="-0.657014"
                                 z3="0.530337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.725393"
                                 y3="-0.519068"
                                 z3="1.857071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.048643"
                                 y3="2.457217"
                                 z3="-2.908857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.586679"
                                 y3="2.906631"
                                 z3="-2.623241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.324898"
                                 y3="-0.48947"
                                 z3="1.222964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.629901"
                                 y3="-0.798274"
                                 z3="-1.57673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.970875"
                                 y3="-0.335507"
                                 z3="3.140804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.270007"
                                 y3="-0.700484"
                                 z3="0.326821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.439116"
                                 y3="-0.45609"
                                 z3="2.68606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.905436"
                                 y3="-1.494356"
                                 z3="2.593467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.175975"
                                 y3="-1.73839"
                                 z3="2.287062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 9 N 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.28119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N5S2/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,13H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,13,8,9,10,12,7,3,4,5,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27SSNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;;;;s3;s4s5s8;s1s6s8;s3s4;s5s6s7;s2;s13;s13;s14;s15;s16s17;s3;s11;s14;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.295981 0.000000 3.361356 5.295723 0.000000 5.121721 6.754132 2.294140 0.000000 4.690451 5.730984 3.565280 2.478827 0.000000 2.796885 3.428825 3.754015 4.154548 2.469504 0.000000 5.139162 5.349676 5.434443 4.812088 2.344190 2.345379 0.000000 2.800341 4.502121 1.399327 2.334776 2.461154 2.382307 4.075884 0.000000 4.142375 5.593030 2.261199 1.409094 1.358457 2.761204 3.548169 1.443018 0.000000 1.839157 3.253842 2.606401 3.647101 2.852811 1.347680 3.577197 1.409722 2.450174 0.000000 4.705104 6.549952 1.396192 1.345194 3.504630 4.533930 5.719687 2.239876 2.179702 3.642922 0.000000 4.078118 4.737302 4.060414 3.646563 1.370412 1.390282 1.376353 2.700464 2.288918 2.350172 4.418744 0.000000 3.240529 1.835975 6.442419 7.746314 6.381673 3.912243 5.506850 5.494840 6.468956 4.107121 7.674038 5.190335 0.000000 3.676551 2.839910 6.517191 7.480354 5.817920 3.447819 4.639822 5.391210 6.130862 4.005586 7.614400 4.544205 1.416318 0.000000 4.290893 2.795018 7.619929 9.076165 7.792773 5.323559 6.877003 6.784993 7.833673 5.429514 8.909373 6.605110 1.416915 2.464610 0.000000 4.946521 4.144647 7.754749 8.628814 6.862372 4.642146 5.454952 6.624694 7.278843 5.281420 8.816499 5.578839 2.438652 1.411518 2.831791 0.000000 5.429141 4.117828 8.709103 10.045542 8.596909 6.162306 7.441270 7.804996 8.761638 6.431871 9.961582 7.350014 2.444467 2.838736 1.414158 2.451905 0.000000 5.700473 4.652281 8.768150 9.847101 8.192435 5.881793 6.829518 7.736146 8.519939 6.370378 9.920220 6.913580 2.818984 2.454484 2.450293 1.416967 1.413979 0.000000 3.188138 5.197106 1.019431 3.269256 4.518764 4.317335 6.230132 2.164883 3.254088 3.024486 2.170006 4.858414 6.411114 6.672519 7.462413 7.915408 8.601742 8.801131 0.000000 5.531966 7.431571 2.179283 2.154689 4.525302 5.610033 6.782842 3.278726 3.236074 4.659263 1.088246 5.497793 8.613121 8.619402 9.799099 9.820624 10.877342 10.886840 2.593294 0.000000 3.385817 2.961805 5.798497 6.534163 4.754624 2.458571 3.577199 4.569281 5.158549 3.228228 6.788301 3.467728 2.170483 1.096291 3.447287 2.197370 3.934694 3.459239 6.093906 7.827742 0.000000 4.493226 2.903221 7.826715 9.456760 8.372914 5.927475 7.634902 7.136142 8.286277 5.848917 9.163618 7.254272 2.180495 3.452783 1.095001 3.926556 2.185975 3.446457 7.548227 9.988336 4.342429 0.000000 5.575140 5.011985 8.074401 8.698954 6.792150 4.820304 5.226992 6.880000 7.350556 5.618717 9.019574 5.532757 3.432161 2.172937 3.927434 1.095704 3.444202 2.181742 8.342258 10.042524 2.532006 5.022116 0.000000 6.318627 4.968568 9.644221 11.070261 9.678180 7.234891 8.529148 8.803453 9.807123 7.445604 10.928650 8.438421 3.436867 3.934164 2.175397 3.446327 1.095431 2.181836 9.467873 11.814473 5.030080 2.514561 4.351549 0.000000 6.732101 5.747726 9.741420 10.751365 9.035599 6.809533 7.567125 8.697289 9.423599 7.353414 10.864241 7.757492 3.914695 3.445540 3.442477 2.182182 2.178838 1.095714 9.790658 11.832715 4.366756 4.352390 2.512677 2.513189 0.000000 6.062523 6.335483 5.952020 4.938845 2.511013 3.270720 1.016279 4.669881 3.854047 4.404818 6.014198 2.066063 6.514147 5.612915 7.875259 6.343507 8.400418 7.728067 6.828220 7.029175 4.558925 8.640392 6.014444 9.484549 8.409407 0.000000 5.157009 4.992104 6.036045 5.690881 3.269440 2.515002 1.015562 4.641861 4.360513 3.856696 6.490503 2.076106 4.918282 3.974502 6.227291 4.692480 6.696173 6.041339 6.735150 7.571010 2.991065 7.037109 4.460193 7.769327 6.750031 1.773266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H9N5S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.024393"
                                 y3="-1.701276"
                                 z3="-0.29478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.588372"
                                 y3="-1.289416"
                                 z3="1.286639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.379233"
                                 y3="-1.691952"
                                 z3="-0.503763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.826781"
                                 y3="0.078689"
                                 z3="-0.32345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.112749"
                                 y3="1.79659"
                                 z3="0.18201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.799347"
                                 y3="0.933964"
                                 z3="0.232023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.291054"
                                 y3="3.180151"
                                 z3="0.694271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.585521"
                                 y3="-0.570118"
                                 z3="-0.239897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.508223"
                                 y3="0.533103"
                                 z3="-0.122304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.210976"
                                 y3="-0.316425"
                                 z3="-0.05665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.70043"
                                 y3="-1.242302"
                                 z3="-0.543828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.760462"
                                 y3="1.930429"
                                 z3="0.359313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.877216"
                                 y3="-0.399926"
                                 z3="0.32826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.61232"
                                 y3="0.860675"
                                 z3="-0.260528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.168803"
                                 y3="-0.978378"
                                 z3="0.258652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.65563"
                                 y3="1.544161"
                                 z3="-0.921388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.212465"
                                 y3="-0.271893"
                                 z3="-0.382823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.956686"
                                 y3="0.985597"
                                 z3="-0.976653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.050627"
                                 y3="-2.649828"
                                 z3="-0.620946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.534367"
                                 y3="-1.913518"
                                 z3="-0.739524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.596793"
                                 y3="1.269802"
                                 z3="-0.204204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.349859"
                                 y3="-1.964925"
                                 z3="0.697935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.455872"
                                 y3="2.514194"
                                 z3="-1.390109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.21473"
                                 y3="-0.711372"
                                 z3="-0.430727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.7633"
                                 y3="1.524218"
                                 z3="-1.486409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.959133"
                                 y3="3.937721"
                                 z3="0.806442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.301004"
                                 y3="3.313164"
                                 z3="0.877235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 9 N 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.28119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N5S2/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,13H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,13,8,9,10,12,7,3,4,5,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27SSNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;;;;s3;s4s5s8;s1s6s8;s3s4;s5s6s7;s2;s13;s13;s14;s15;s16s17;s3;s11;s14;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7429028 0.1863576 0.1591371</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= 9045 NPrTT= 45553 LenC2= 7695 LenP2D= 24199.</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= 214 RedAO= T EigKep= 1.11D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 204 204 204 204 204 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">-1493.11434291811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.63698153493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.477361383178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.09700647215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460024937216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.33575557263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238749100487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.35499734804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019241775406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.38703970649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032042358454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39042440730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003384700805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39084254588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000418138585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39087919282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036646940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39088289027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003697441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099111581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108225546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099016852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000947288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099139404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001225514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099151031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099154733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099154974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099154990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099154991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.39099154996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1493.39099155</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.487951810568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.367800929940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.960149747826e+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=269754931.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      159336 IEndB=      159336 NGot=  2818572288 MDV=  2553786438</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2553786438 LenY=  2553740201</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=  23005 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= 2818571800 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=269603903.</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= 23005 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= 1.21D-14 1.19D-09 XBig12= 1.01D+03 1.43D+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= 1.21D-14 1.19D-09 XBig12= 2.41D+02 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 1.72D+00 1.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 2.19D-03 3.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 7.10D-07 9.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 8.64D-11 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 2.72D-14 2.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 416 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 209.30 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">330.791 11.824 196.827 5.086 -3.162 100.269</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">629.485 18.404 448.902 38.462 -3.598 198.193</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">PT1247.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 18:56:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-88.12020 -88.11615 -14.07782 -14.01861 -14.01452 -14.00619 -14.00266 -10.01363 -9.99404 -9.98552 -9.97523 -9.96600 -9.94719 -9.92362 -9.92099 -9.92042 -9.91915 -9.91584 -7.71958 -7.71508 -5.74366 -5.74006 -5.73837 -5.73402 -5.72832 -5.72280 -0.96301 -0.92337 -0.84552 -0.83518 -0.80745 -0.79367 -0.73718 -0.71683 -0.68823 -0.68413 -0.63549 -0.60254 -0.59974 -0.57267 -0.55794 -0.54150 -0.53479 -0.49959 -0.47999 -0.46585 -0.45205 -0.44454 -0.42709 -0.41600 -0.41303 -0.40193 -0.38931 -0.38632 -0.37661 -0.36321 -0.34307 -0.33056 -0.31612 -0.31188 -0.30149 -0.28474 -0.27071 -0.25192 -0.24842 -0.23901 -0.23686 -0.22687 -0.21052 -0.20935 -0.19553</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.12686 -0.07993 -0.05015 -0.04318 -0.03150 -0.01173 0.00607 0.01727 0.04122 0.06139 0.08661 0.08882 0.09191 0.10460 0.11562 0.12359 0.12891 0.13079 0.14496 0.14641 0.16405 0.17622 0.19132 0.20316 0.20928 0.21300 0.23552 0.23837 0.24198 0.25109 0.25713 0.26637 0.27615 0.28078 0.28485 0.30071 0.30473 0.31708 0.32198 0.32745 0.33447 0.34298 0.34434 0.35227 0.35793 0.36078 0.36719 0.37470 0.38085 0.38328 0.39555 0.39630 0.39959 0.40638 0.40902 0.41149 0.42744 0.43501 0.44838 0.45056 0.46071 0.46504 0.48126 0.48677 0.49820 0.52172 0.54156 0.54799 0.55929 0.56727 0.58210 0.58971 0.59692 0.60410 0.60546 0.61179 0.62462 0.63549 0.64395 0.66492 0.67404 0.69370 0.71422 0.72585 0.73821 0.74555 0.75616 0.76910 0.78877 0.80944 0.82734 0.83479 0.86394 0.89981 0.90870 0.91618 0.94091 0.95530 0.96533 0.98757 1.00509 1.01515 1.05132 1.07222 1.10361 1.10852 1.15035 1.17199 1.18234 1.26469 1.32094 1.35691 1.40646 1.41317 1.43983 1.49321 1.52132 5.07551 5.11060 5.12464 5.13954 5.19352 5.21592 7.34007 7.44922 22.27085 22.33641 22.42467 22.47626 22.52186 22.53999 22.56871 22.62345 22.65365 22.68252 22.76474 31.44398 31.45590 31.50783 31.53365 31.55464 191.57753 191.68770</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 S N N N N N C 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">0.020916 0.081729 -0.389001 -0.041438 0.004676 -0.027558 -0.593927 0.319338 -0.052831 -0.311160 -0.220126 -0.042724 -0.199882 -0.171985 -0.238218 -0.220685 -0.207052 -0.222526 0.327904 0.266380 0.297998 0.256219 0.231641 0.233462 0.232761 0.336617 0.329472</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 S N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.020916 0.081729 -0.061096 -0.041438 0.004676 -0.027558 0.072163 0.319338 -0.052831 -0.311160 0.046254 -0.042724 -0.199882 0.126013 0.018001 0.010956 0.026410 0.010235</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">1.17963996e+00 -5.40770288e-01 -3.28785357e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.30791110e+02 1.18240052e+01 1.96826982e+02 5.08610753e+00 -3.16199090e+00 1.00268987e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3899 -2.1736 0.0018 0.0022 0.0026 6.9026 12.1876 38.3467 42.4693</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>
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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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                  <atom elementType="N"
                        id="a6"
                        x3="-0.945339"
                        y3="-0.169115"
                        z3="0.335289"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.057904"
                        y3="-1.281924"
                        z3="2.074444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.193113"
                        y3="1.242523"
                        z3="-1.122698"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.372195"
                        y3="0.961907"
                        z3="-0.339549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.974982"
                        y3="0.647187"
                        z3="-0.736632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.992336"
                        y3="2.28099"
                        z3="-1.960211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.135513"
                        y3="-0.410076"
                        z3="1.012274"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.886086"
                        y3="-0.674233"
                        z3="-0.273549"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.406666"
                        y3="-0.539705"
                        z3="1.052353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.276348"
                        y3="-0.718765"
                        z3="-0.543432"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.333416"
                        y3="-0.452075"
                        z3="2.113408"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.194525"
                        y3="-0.657014"
                        z3="0.530337"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.725393"
                        y3="-0.519068"
                        z3="1.857071"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.048643"
                        y3="2.457217"
                        z3="-2.908857"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.586679"
                        y3="2.906631"
                        z3="-2.623241"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.324898"
                        y3="-0.48947"
                        z3="1.222964"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.629901"
                        y3="-0.798274"
                        z3="-1.57673"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.970875"
                        y3="-0.335507"
                        z3="3.140804"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.270007"
                        y3="-0.700484"
                        z3="0.326821"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.439116"
                        y3="-0.45609"
                        z3="2.68606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.905436"
                        y3="-1.494356"
                        z3="2.593467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.175975"
                        y3="-1.73839"
                        z3="2.287062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.28119999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9N5S2/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,13H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,13,8,9,10,12,7,3,4,5,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2/rA:27SSNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;;;;s3;s4s5s8;s1s6s8;s3s4;s5s6s7;s2;s13;s13;s14;s15;s16s17;s3;s11;s14;s15;s16;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
