<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278830</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.30073"
                        y3="-0.85369"
                        z3="-0.25906"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.69601"
                        y3="-2.25091"
                        z3="-0.65138"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.55712"
                        y3="1.19576"
                        z3="-0.48359"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.16559"
                        y3="-0.79144"
                        z3="0.60179"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.12025"
                        y3="-1.14943"
                        z3="-0.35035"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59567"
                        y3="0.32222"
                        z3="0.1034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.80643"
                        y3="0.56667"
                        z3="-0.33776"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.83511"
                        y3="0.63962"
                        z3="0.13421"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54543"
                        y3="-0.67308"
                        z3="0.34669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.76274"
                        y3="-0.38516"
                        z3="-0.11324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.1079"
                        y3="0.94131"
                        z3="-0.7183"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.28189"
                        y3="1.93828"
                        z3="0.43137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.60977"
                        y3="-1.54493"
                        z3="0.65388"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12906"
                        y3="-0.07971"
                        z3="-0.07954"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.12918"
                        y3="0.06181"
                        z3="-0.40242"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.88411"
                        y3="-1.16395"
                        z3="0.27441"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.65096"
                        y3="2.22166"
                        z3="0.46278"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.58491"
                        y3="1.21681"
                        z3="0.20658"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.38127"
                        y3="2.06136"
                        z3="-0.95562"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.42377"
                        y3="-1.41091"
                        z3="-0.32146"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.29498"
                        y3="1.87677"
                        z3="-1.23496"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5619"
                        y3="2.72748"
                        z3="0.65513"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.4095"
                        y3="-2.4814"
                        z3="1.17282"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.15619"
                        y3="0.30547"
                        z3="-0.67596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.99214"
                        y3="3.23168"
                        z3="0.69576"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.7320"
                        y3="-1.81235"
                        z3="0.49402"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.66109"
                        y3="1.42357"
                        z3="0.22969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C13H9N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.1579999999999</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/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,18,11,13,10,8,14,7,9,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3s4;s3;s6;s4s7;s8;s7;s8;s9;s5s10;s11;s13s15;s12;s14s17;s3;s10;s11;s12;s13;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15286.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=000278830.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278830</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">16 16 14 14 14 12 12 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">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 5 6 7 19 6 9 14 8 9 11 10 12 13 14 20 15 21 17 22 16 23 18 16 24 26 18 25 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2204 1.2181 1.4255 1.4063 1.0015 1.3466 1.4082 1.4833 1.4659 1.44 1.4068 1.4042 1.4051 1.4097 1.4005 1.1002 1.3843 1.0849 1.3984 1.0915 1.3831 1.0892 1.4038 1.4215 1.0904 1.0898 1.3956 1.0912 1.0961</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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">6 6 7 6 1 1 2 3 3 4 3 3 9 6 6 10 4 4 7 8 8 14 7 7 15 8 8 17 9 9 16 5 5 10 11 11 16 13 13 15 12 12 18 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 3 3 4 5 5 5 6 6 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="46">7 19 19 9 2 14 14 4 8 8 9 11 11 10 12 12 7 13 13 14 20 20 15 21 21 17 22 22 16 23 23 10 18 18 16 24 24 15 26 26 18 25 25 17 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">106.4 127.2507 126.2618 106.1491 125.0647 117.2561 117.6785 111.9464 122.2959 125.7575 105.8664 132.4289 121.7043 118.8847 120.9909 120.1126 109.6371 130.4168 119.9461 118.7554 120.6788 120.5638 116.8471 121.1967 121.9563 120.2195 120.1246 119.6482 117.7412 119.7835 122.4753 119.3579 119.0976 121.5445 121.9588 119.7128 118.3284 121.8024 119.846 118.3516 120.3404 119.8969 119.7612 119.0196 119.8241 121.1557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">7 7 19 19 6 6 19 19 9 9 6 6 1 1 2 2 3 3 4 4 3 3 11 11 3 3 9 9 6 6 12 12 6 6 10 10 4 4 7 7 8 8 20 20 7 7 21 21 8 8 22 22 9 9 23 23 5 5 10 10 11 11 24 24 12 12 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">6 6 6 6 7 7 7 7 6 6 9 9 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">4 8 4 8 9 11 9 11 3 8 7 13 10 18 10 18 10 12 10 12 4 13 4 13 15 21 15 21 14 20 14 20 17 22 17 22 16 23 16 23 5 18 5 18 16 24 16 24 18 25 18 25 15 26 15 26 17 27 17 27 13 26 13 26 14 27 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.2475 179.6022 -176.9935 2.8562 0.3191 -179.9029 177.1068 -3.1151 0.0608 -179.7827 0.1478 -179.8232 -177.1735 2.7475 3.1281 -176.9509 -139.416 41.831 40.4123 -138.3408 -0.2969 179.6777 179.8956 -0.1298 -179.679 0.3379 0.0701 -179.913 -179.8288 -0.3347 -1.0645 178.4296 179.6868 0.6977 0.949 -178.0402 -179.9288 0.0478 0.1026 -179.9208 -179.4829 0.598 1.0224 -178.8966 0.0106 -179.9747 179.9936 0.0082 -0.3409 -179.8991 178.6531 -0.905 -0.0243 179.9519 179.9998 -0.024 -179.9206 -0.1747 -0.0013 179.7445 -0.0342 179.9892 179.9513 -0.0253 -0.1312 -179.8736 179.4275 -0.3149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">153</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= 8001 NPrTT= 42021 LenC2= 6912 LenP2D= 23116.</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= 198 RedAO= T EigKep= 6.19D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 10 out of a maximum of 153</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">0.00150 0.00583 0.00933 0.01568 0.01636 0.01676 0.01752 0.01778 0.01786 0.01969 0.02002 0.02028 0.02050 0.02061 0.02068 0.02077 0.02095 0.02115 0.02139 0.02151 0.02158 0.02195 0.03342 0.09338 0.15377 0.15790 0.15999 0.16000 0.16000 0.16002 0.16006 0.16013 0.16118 0.21963 0.22000 0.22559 0.22732 0.23230 0.24041 0.24528 0.24682 0.24990 0.25003 0.25018 0.25231 0.25816 0.33121 0.33758 0.34135 0.34672 0.34704 0.34785 0.34865 0.34980 0.35268 0.35653 0.36460 0.39457 0.41173 0.41439 0.41612 0.41647 0.42364 0.43579 0.44770 0.45174 0.45379 0.45880 0.46695 0.47120 0.47848 0.52624 0.53913 0.61649 0.95710</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.14296904D-06.</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">0.00266969 0.00000380 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001208 0.00001185 0.00001185</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">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 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">2.44081 2.43500 2.65946 2.64806 1.92318 2.55292 2.65767 2.81574 2.77469 2.72000 2.66479 2.68355 2.68792 2.67433 2.65406 2.06570 2.66681 2.06926 2.66862 2.07194 2.66190 2.06719 2.67141 2.69850 2.07024 2.06960 2.66228 2.06830 2.06470 1.88092 2.20788 2.19438 1.84297 2.16705 2.05419 2.06194 1.94896 2.16440 2.16981 1.82723 2.31747 2.13847 2.06272 2.14405 2.07641 1.92469 2.26506 2.09344 2.07668 2.08951 2.11700 2.03405 2.13616 2.11297 2.10861 2.10789 2.06668 2.05685 2.09882 2.12751 2.07284 2.06848 2.14186 2.12374 2.08105 2.07839 2.11981 2.08703 2.07634 2.10425 2.09002 2.08891 2.05855 2.08966 2.13497 -0.00486 3.14137 3.14007 0.00312 0.00243 3.13966 3.14071 -0.00524 0.00506 -3.14119 -0.00344 3.14076 3.14038 -0.00183 -0.00121 3.13976 3.12403 -0.01711 -0.01234 3.12970 0.00058 3.13986 -3.13722 0.00206 -3.13824 0.00379 -0.00165 3.14038 -3.14061 0.00095 0.00055 -3.14108 3.14049 -0.00375 -0.00064 3.13830 3.13760 -0.00248 -0.00117 -3.14126 3.14085 -0.00010 -0.00071 3.14153 0.00046 -3.14154 -3.14156 -0.00038 0.00027 3.14107 -3.13873 0.00207 0.00003 -3.14094 3.14009 -0.00089 -3.14122 0.00071 -0.00028 -3.14153 0.00033 3.14131 -3.14085 0.00013 0.00019 3.14143 -3.14062 0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">-0.00006 0.00005 0.00008 0.00009 -0.00014 -0.00005 0.00022 -0.00014 -0.00003 0.00003 -0.00015 -0.00022 0.00003 -0.00017 0.00001 0.00001 -0.00010 -0.00007 -0.00023 -0.00004 -0.00011 -0.00003 -0.00021 -0.00015 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00008 -0.00007 0.00015 -0.00003 -0.00013 0.00006 0.00006 0.00010 -0.00009 0.00000 0.00007 0.00003 -0.00009 0.00003 -0.00008 0.00004 -0.00006 -0.00003 0.00008 -0.00014 0.00017 -0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00008 0.00004 -0.00004 0.00005 -0.00001 -0.00007 -0.00009 0.00016 0.00005 -0.00006 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00008 0.00002 0.00006 0.00021 0.00009 0.00007 -0.00005 -0.00010 -0.00006 0.00003 0.00007 -0.00022 -0.00009 0.00015 0.00010 0.00000 0.00001 0.00000 0.00000 0.00008 0.00007 -0.00005 -0.00007 -0.00003 0.00002 -0.00006 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00006 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">0.00026 0.00030 -0.00034 0.00015 0.00012 -0.00006 0.00028 0.00053 0.00031 -0.00007 -0.00015 -0.00030 -0.00005 -0.00010 -0.00035 0.00009 -0.00004 0.00006 0.00008 0.00003 -0.00009 0.00004 -0.00028 0.00000 0.00000 -0.00001 -0.00017 0.00000 0.00009 0.00020 -0.00066 0.00048 0.00004 -0.00027 0.00009 0.00018 -0.00004 -0.00096 0.00101 -0.00011 0.00003 0.00007 0.00061 -0.00078 0.00016 -0.00007 -0.00001 0.00008 -0.00043 0.00035 0.00008 -0.00013 0.00010 0.00003 0.00001 -0.00061 0.00055 -0.00011 0.00012 -0.00001 -0.00034 -0.00027 0.00061 0.00007 -0.00009 0.00002 0.00002 -0.00007 0.00005 -0.00011 0.00017 -0.00006 -0.00025 0.00022 0.00002 0.00385 0.00101 0.00310 0.00026 -0.00167 -0.00124 -0.00107 -0.00064 -0.00427 -0.00142 0.00314 0.00234 -0.00030 0.00007 0.00066 0.00103 0.00759 0.00823 0.00440 0.00504 -0.00087 -0.00016 -0.00125 -0.00054 0.00010 -0.00013 0.00060 0.00036 0.00036 0.00076 -0.00026 0.00014 -0.00032 0.00037 0.00032 0.00102 0.00105 0.00053 0.00018 -0.00033 0.00045 0.00005 0.00004 -0.00036 -0.00034 -0.00023 -0.00011 0.00001 -0.00017 0.00047 -0.00089 -0.00026 0.00007 -0.00041 0.00059 0.00011 -0.00030 -0.00073 0.00010 -0.00033 0.00001 0.00049 -0.00010 0.00038 -0.00004 0.00041 -0.00067 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">-0.00027 -0.00020 0.00046 -0.00002 -0.00027 -0.00021 0.00026 -0.00025 -0.00027 0.00019 -0.00011 -0.00018 0.00014 -0.00020 0.00034 -0.00010 -0.00011 -0.00018 -0.00043 -0.00013 -0.00009 -0.00009 -0.00022 -0.00027 -0.00006 -0.00005 0.00032 -0.00003 -0.00013 -0.00064 0.00000 0.00065 -0.00039 -0.00013 0.00012 0.00001 0.00067 0.00004 -0.00071 0.00034 0.00004 -0.00037 -0.00022 0.00006 0.00016 0.00001 -0.00024 0.00023 -0.00029 0.00071 -0.00042 0.00015 0.00006 -0.00022 0.00004 -0.00012 0.00008 -0.00004 0.00011 -0.00007 -0.00004 -0.00015 0.00019 0.00009 -0.00015 0.00005 -0.00006 -0.00003 0.00009 0.00000 -0.00013 0.00013 -0.00011 -0.00013 0.00023 0.00186 0.00079 -0.00352 -0.00458 -0.00168 0.00032 0.00365 0.00564 -0.00117 -0.00010 0.00007 -0.00022 0.00088 0.00085 -0.00010 -0.00013 -0.00217 -0.00332 -0.00338 -0.00452 0.00102 0.00128 -0.00072 -0.00046 -0.00193 -0.00166 0.00036 0.00063 -0.00026 -0.00109 0.00084 0.00001 0.00052 0.00058 -0.00064 -0.00058 0.00059 0.00037 0.00028 0.00006 -0.00055 -0.00052 0.00029 0.00032 -0.00010 0.00017 -0.00037 -0.00010 0.00008 -0.00003 0.00002 -0.00009 -0.00003 0.00010 0.00020 0.00033 0.00000 0.00030 -0.00003 0.00027 -0.00006 -0.00019 -0.00033 -0.00046 0.00025 -0.00006 0.00036 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00001 0.00010 0.00012 0.00013 -0.00016 -0.00027 0.00054 0.00029 0.00004 0.00012 -0.00025 -0.00047 0.00009 -0.00030 -0.00001 -0.00001 -0.00015 -0.00013 -0.00035 -0.00010 -0.00018 -0.00005 -0.00050 -0.00027 -0.00006 -0.00006 0.00015 -0.00004 -0.00005 -0.00045 -0.00068 0.00112 -0.00035 -0.00040 0.00021 0.00019 0.00063 -0.00092 0.00030 0.00024 0.00007 -0.00030 0.00040 -0.00072 0.00032 -0.00006 -0.00024 0.00030 -0.00072 0.00106 -0.00034 0.00002 0.00016 -0.00019 0.00006 -0.00071 0.00065 -0.00015 0.00023 -0.00008 -0.00039 -0.00042 0.00081 0.00016 -0.00024 0.00007 -0.00003 -0.00010 0.00014 -0.00012 0.00005 0.00007 -0.00035 0.00010 0.00025 0.00570 0.00179 -0.00035 -0.00426 -0.00335 -0.00093 0.00264 0.00506 -0.00543 -0.00150 0.00320 0.00212 0.00057 0.00092 0.00056 0.00091 0.00543 0.00492 0.00102 0.00051 0.00015 0.00111 -0.00195 -0.00099 -0.00182 -0.00179 0.00095 0.00099 0.00010 -0.00033 0.00058 0.00015 0.00019 0.00097 -0.00032 0.00046 0.00163 0.00089 0.00046 -0.00028 -0.00011 -0.00047 0.00033 -0.00003 -0.00044 -0.00006 -0.00047 -0.00009 -0.00009 0.00043 -0.00085 -0.00033 0.00004 -0.00031 0.00079 0.00044 -0.00030 -0.00042 0.00006 -0.00006 -0.00005 0.00030 -0.00043 -0.00008 0.00022 0.00035 -0.00030 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">2.44080 2.43509 2.65958 2.64820 1.92302 2.55265 2.65821 2.81603 2.77473 2.72012 2.66453 2.68308 2.68800 2.67402 2.65405 2.06569 2.66666 2.06913 2.66827 2.07184 2.66172 2.06714 2.67091 2.69823 2.07018 2.06954 2.66244 2.06827 2.06466 1.88047 2.20721 2.19550 1.84262 2.16665 2.05440 2.06213 1.94959 2.16348 2.17011 1.82747 2.31754 2.13817 2.06312 2.14334 2.07673 1.92463 2.26481 2.09374 2.07596 2.09057 2.11665 2.03407 2.13633 2.11278 2.10867 2.10718 2.06733 2.05670 2.09905 2.12744 2.07246 2.06806 2.14267 2.12391 2.08082 2.07846 2.11977 2.08693 2.07648 2.10414 2.09007 2.08898 2.05820 2.08976 2.13522 0.00084 -3.14002 3.13973 -0.00114 -0.00092 3.13873 -3.13983 -0.00018 -0.00036 3.14050 -0.00024 -3.14031 3.14096 -0.00091 -0.00065 3.14067 3.12945 -0.01219 -0.01132 3.13022 0.00073 3.14097 -3.13917 0.00107 -3.14006 0.00200 -0.00069 3.14136 -3.14051 0.00062 0.00113 -3.14092 3.14069 -0.00278 -0.00096 3.13876 3.13922 -0.00159 -0.00072 -3.14153 3.14075 -0.00056 -0.00038 3.14150 0.00003 3.14158 3.14116 -0.00047 0.00018 3.14150 -3.13958 0.00174 0.00007 -3.14126 3.14087 -0.00045 -3.14152 0.00028 -0.00021 3.14159 0.00029 -3.14157 -3.14127 0.00005 0.00041 -3.14140 -3.14092 0.00046</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">0.000228 0.000075 0.009607 0.002670</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">-4.107747e-06</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 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 5 6 7 19 6 9 14 8 9 11 10 12 13 14 20 15 21 17 22 16 23 18 16 24 26 18 25 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2916 1.2885 1.4073 1.4013 1.0177 1.3509 1.4064 1.49 1.4683 1.4394 1.4101 1.4201 1.4224 1.4152 1.4045 1.0931 1.4112 1.095 1.4122 1.0964 1.4086 1.0939 1.4136 1.428 1.0955 1.0952 1.4088 1.0945 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">6 6 7 6 1 1 2 3 3 4 3 3 9 6 6 10 4 4 7 8 8 14 7 7 15 8 8 17 9 9 16 5 5 10 11 11 16 13 13 15 12 12 18 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 3 3 4 5 5 5 6 6 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="46">7 19 19 9 2 14 14 4 8 8 9 11 11 10 12 12 7 13 13 14 20 20 15 21 21 17 22 22 16 23 23 10 18 18 16 24 24 15 26 26 18 25 25 17 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">107.7688 126.5023 125.7287 105.5943 124.1629 117.6964 118.1407 111.6672 124.0112 124.321 104.6926 132.7815 122.5254 118.1851 122.8453 118.9696 110.2764 129.7781 119.9453 118.985 119.7201 121.2949 116.5426 122.3932 121.0642 120.8143 120.7734 118.4121 117.8491 120.2533 121.8976 118.7651 118.5151 122.7198 121.6814 119.2357 119.0829 121.4561 119.5782 118.9657 120.5649 119.7496 119.6855 117.9463 119.729 122.3247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 7 19 19 6 6 19 19 9 9 6 6 1 1 2 2 3 3 4 4 3 3 11 11 3 3 9 9 6 6 12 12 6 6 10 10 4 4 7 7 8 8 20 20 7 7 21 21 8 8 22 22 9 9 23 23 5 5 10 10 11 11 24 24 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">6 6 6 6 7 7 7 7 6 6 9 9 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">4 8 4 8 9 11 9 11 3 8 7 13 10 18 10 18 10 12 10 12 4 13 4 13 15 21 15 21 14 20 14 20 17 22 17 22 16 23 16 23 5 18 5 18 16 24 16 24 18 25 18 25 15 26 15 26 17 27 17 27 13 26 13 26 14 27 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.2785 -180.0126 179.913 0.1789 0.1391 179.8894 -180.0505 -0.3002 0.2902 180.0233 -0.1972 -180.0478 179.9308 -0.1047 -0.0693 179.8952 178.9935 -0.9804 -0.7073 179.3188 0.0332 179.9008 -179.7494 0.1181 -179.808 0.2169 -0.0945 179.9304 -179.9436 0.0545 0.0314 -179.9705 179.9371 -0.215 -0.0367 179.8113 179.771 -0.1424 -0.0673 -179.9807 179.9575 -0.0054 -0.0406 179.9965 0.0264 180.0029 180.0019 -0.0217 0.0154 179.9702 -179.836 0.1188 0.0018 -179.9628 179.9137 -0.0509 -179.9788 0.0404 -0.0158 180.0034 0.0192 -180.016 -179.9573 0.0075 0.0108 -180.009 -179.9441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="O"
                                 id="a1"
                                 x3="5.30073"
                                 y3="-0.853691"
                                 z3="-0.259061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.696006"
                                 y3="-2.250907"
                                 z3="-0.651382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.557119"
                                 y3="1.195758"
                                 z3="-0.483592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.165589"
                                 y3="-0.791439"
                                 z3="0.601791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.120252"
                                 y3="-1.149432"
                                 z3="-0.35035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.595674"
                                 y3="0.322224"
                                 z3="0.103395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.80643"
                                 y3="0.566671"
                                 z3="-0.337761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.835114"
                                 y3="0.63962"
                                 z3="0.134214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.545432"
                                 y3="-0.673084"
                                 z3="0.346694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.762736"
                                 y3="-0.385164"
                                 z3="-0.113239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.107905"
                                 y3="0.941309"
                                 z3="-0.718296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.28189"
                                 y3="1.938279"
                                 z3="0.431365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.609773"
                                 y3="-1.544928"
                                 z3="0.653882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.129063"
                                 y3="-0.079708"
                                 z3="-0.07954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.12918"
                                 y3="0.061807"
                                 z3="-0.402419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.884108"
                                 y3="-1.16395"
                                 z3="0.274409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.650955"
                                 y3="2.22166"
                                 z3="0.462778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.584908"
                                 y3="1.216807"
                                 z3="0.206582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.381272"
                                 y3="2.061365"
                                 z3="-0.95562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.42377"
                                 y3="-1.410911"
                                 z3="-0.321462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.294983"
                                 y3="1.876772"
                                 z3="-1.234956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.561898"
                                 y3="2.727477"
                                 z3="0.655134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.409501"
                                 y3="-2.481397"
                                 z3="1.172818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.156186"
                                 y3="0.305466"
                                 z3="-0.675964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.992141"
                                 y3="3.231678"
                                 z3="0.695763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.732001"
                                 y3="-1.812353"
                                 z3="0.494024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.661092"
                                 y3="1.42357"
                                 z3="0.229693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H9N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.1579999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,18,11,13,10,8,14,7,9,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3s4;s3;s6;s4s7;s8;s7;s8;s9;s5s10;s11;s13s15;s12;s14s17;s3;s10;s11;s12;s13;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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="198">1.13260 0.85893 0.98222 0.90733 0.95521 1.33027 1.06401 0.18271 0.41150 0.35762 1.13260 0.85892 0.98331 0.90549 1.32493 0.98801 1.03593 0.39709 0.20700 0.33901 1.15915 0.83108 0.82710 0.74503 0.97418 1.03307 1.10992 0.14058 0.25503 0.39482 1.15980 0.83024 0.88718 0.77669 0.94998 1.02508 0.93382 0.00489 0.20661 0.28328 1.15949 0.83052 0.90111 0.56156 0.99726 1.00287 0.98399 0.11080 0.13872 0.28068 1.17438 0.81397 0.77166 0.34471 0.89959 0.82972 0.82770 -0.10424 0.15403 0.19193 1.17433 0.81398 0.76156 0.30403 0.86666 0.87576 0.85231 -0.10766 0.03578 0.15258 1.17429 0.81384 0.75499 0.44151 0.91031 0.92664 0.79587 -0.12276 -0.26898 0.18960 1.17433 0.81396 0.76329 0.38776 0.86913 0.89628 0.83754 -0.04930 0.09473 0.19586 1.17435 0.81389 0.75293 0.60378 0.91315 0.96299 0.74638 0.13353 0.21648 0.19530 1.17430 0.81412 0.74729 0.52055 0.90175 0.91700 0.83118 0.03678 0.19112 0.23501 1.17437 0.81396 0.75395 0.55966 0.93991 0.92196 0.76016 0.14622 0.12289 0.22233 1.17435 0.81405 0.75307 0.54274 0.91710 0.90915 0.80638 0.01323 0.19490 0.21598 1.17437 0.81390 0.76768 0.35953 0.88449 0.86145 0.84101 -0.13445 -0.12231 0.21213 1.17439 0.81414 0.75597 0.51335 0.93747 0.88126 0.79860 0.11993 0.02325 0.19026 1.17437 0.81415 0.75420 0.51193 0.93268 0.88852 0.80275 0.08205 0.07790 0.18732 1.17437 0.81410 0.75578 0.51708 0.92041 0.93889 0.76530 -0.05576 0.13053 0.22707 1.17437 0.81403 0.75543 0.56047 0.97116 0.90164 0.75088 0.16236 0.07916 0.19971 0.49727 0.18977 0.49984 0.18553 0.51879 0.24160 0.51687 0.23069 0.51433 0.22902 0.51786 0.25234 0.51568 0.24162 0.51800 0.24974 0.50592 0.20673</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6152 6.0989 -0.8227</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1374</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4100 -95.3072 -104.9227</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.6909 5.9405 -4.0319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1967 7.9061 -1.7094 11.6909 5.9405 -4.0319</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-162.8843 30.7055 -1.3698 -19.8011 51.7523 8.5271 10.9952 -1.2854 7.8946 12.8450</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6962.1809 -989.0612 -236.2885 298.5548 140.7045 58.2479 -29.0524 8.0104 -12.0424 -1277.0393 -1195.4895 -208.3989 -87.0411 39.3896 -30.0131</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="O"
                                 id="a1"
                                 x3="5.353805"
                                 y3="-0.94152"
                                 z3="0.228123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.626074"
                                 y3="-2.427606"
                                 z3="0.293791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.628791"
                                 y3="1.324531"
                                 z3="-0.099563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.107108"
                                 y3="-0.892975"
                                 z3="0.042079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.094814"
                                 y3="-1.229799"
                                 z3="0.217033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.606671"
                                 y3="0.360175"
                                 z3="-0.023046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.856199"
                                 y3="0.648525"
                                 z3="-0.088893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.826042"
                                 y3="0.681212"
                                 z3="-0.009597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.504999"
                                 y3="-0.74449"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.75253"
                                 y3="-0.390111"
                                 z3="0.092845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.193995"
                                 y3="1.091326"
                                 z3="-0.141222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.319095"
                                 y3="2.012738"
                                 z3="-0.093926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.521544"
                                 y3="-1.728431"
                                 z3="0.035734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.127051"
                                 y3="-0.102052"
                                 z3="0.108422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.190643"
                                 y3="0.092914"
                                 z3="-0.103948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.860331"
                                 y3="-1.293627"
                                 z3="-0.01714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.707014"
                                 y3="2.272705"
                                 z3="-0.075844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.632629"
                                 y3="1.215521"
                                 z3="0.02601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.506374"
                                 y3="2.333266"
                                 z3="-0.156003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.387081"
                                 y3="-1.418282"
                                 z3="0.157871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.458743"
                                 y3="2.151754"
                                 z3="-0.207829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.630343"
                                 y3="2.86177"
                                 z3="-0.177036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.260345"
                                 y3="-2.788523"
                                 z3="0.103684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.245055"
                                 y3="0.387757"
                                 z3="-0.14213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.067288"
                                 y3="3.304074"
                                 z3="-0.142237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.669648"
                                 y3="-2.031019"
                                 z3="0.00916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.712083"
                                 y3="1.383663"
                                 z3="0.042412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H9N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.1579999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,18,11,13,10,8,14,7,9,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3s4;s3;s6;s4s7;s8;s7;s8;s9;s5s10;s11;s13s15;s12;s14s17;s3;s10;s11;s12;s13;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.279873 0.000000 7.348402 6.468915 0.000000 6.463773 4.982114 2.282444 0.000000 1.291622 1.288546 6.275706 5.215750 0.000000 6.106126 5.078213 1.407325 1.350950 4.968865 0.000000 8.368567 7.185325 1.401295 2.335101 7.206821 2.268889 0.000000 4.815642 4.194875 2.539322 2.493553 3.793178 1.468303 3.683239 0.000000 7.864578 6.364681 2.249117 1.406380 6.621185 2.196468 1.439361 3.623335 0.000000 3.645756 2.775236 3.796096 2.903959 2.491344 2.478344 4.727808 1.420073 4.273257 0.000000 9.768795 8.586361 2.576119 3.674224 8.615121 3.662982 1.410145 5.038480 2.498582 6.132748 0.000000 5.011012 5.018878 3.027160 3.787893 4.279645 2.538615 4.392514 1.422384 4.715385 2.448761 5.589758 0.000000 8.912242 7.186367 3.594634 2.554903 7.634816 3.586393 2.471465 4.970909 1.415192 5.441527 2.904227 6.119228 0.000000 2.382744 2.385705 4.969550 4.307907 1.490025 3.764521 6.033372 2.433531 5.669606 1.404467 7.421872 2.789621 6.845013 0.000000 10.600270 9.178547 3.768779 4.203399 9.384685 4.592469 2.399701 6.046114 2.815096 6.962736 1.411214 6.786938 2.474409 8.322689 0.000000 10.223146 8.567476 4.159855 3.775011 8.958433 4.563849 2.791711 6.019542 2.418561 6.675205 2.479396 7.008799 1.408616 8.076749 1.427984 0.000000 4.174822 4.803564 4.438333 4.958121 3.778797 3.826365 5.795469 2.464811 6.022816 2.833740 7.001703 1.412171 7.403815 2.418648 8.193001 8.365816 0.000000 2.766970 3.652962 5.264047 5.187593 2.495937 4.325007 6.514566 2.857216 6.443042 2.473316 7.829395 2.449975 7.736222 1.413648 8.895351 8.855961 1.408820 0.000000 7.611428 7.015001 1.017702 3.256882 6.648902 2.172609 2.159833 2.861971 3.239477 4.254311 2.960732 2.844270 4.538177 5.241118 4.312276 4.941929 4.214586 5.262303 0.000000 3.995890 2.459735 4.084701 2.551536 2.714929 2.677815 4.726311 2.179607 3.953120 1.093123 6.126663 3.440919 4.919930 2.182292 6.754164 6.251106 3.926860 3.463638 4.748127 0.000000 10.297791 9.305183 2.950365 4.535007 9.207538 4.252336 2.200453 5.489148 3.499800 6.717991 1.095005 5.780633 3.999188 7.919844 2.187531 3.473944 7.167993 8.148712 2.958398 6.859487 0.000000 6.077850 6.097014 2.733641 4.143050 5.375760 2.794977 4.130641 2.195716 4.781932 3.450633 5.139065 1.096423 6.193011 3.885779 6.446378 6.887699 2.160972 3.430027 2.201209 4.359319 5.138470 0.000000 8.810816 6.898490 4.429502 2.869377 7.519364 4.119751 3.466082 5.361945 2.181591 5.557105 3.998113 6.637954 1.093909 6.929356 3.474456 2.193004 7.826725 7.971919 5.420016 4.845520 5.093087 6.866008 0.000000 11.680652 10.274020 4.710547 5.298369 10.471790 5.639709 3.399292 7.078425 3.910275 8.038760 2.168377 7.736877 3.453607 9.388241 1.095525 2.181774 9.148604 9.913733 5.122528 7.848649 2.511356 7.307055 4.365510 0.000000 4.836362 5.775337 5.096427 5.922396 4.662713 4.709429 6.491723 3.452561 6.889232 3.928212 7.590947 2.173950 8.292797 3.415859 8.860386 9.165241 1.094498 2.170246 4.675579 5.021335 7.614019 2.477003 8.787443 9.758311 0.000000 11.079326 9.308530 5.253576 4.702446 9.799484 5.599337 3.886524 7.039214 3.416173 7.601862 3.456762 8.074969 2.169474 9.006257 2.180213 1.095186 9.417947 9.852546 6.033830 7.084842 4.359927 7.978968 2.527348 2.490875 10.238172 0.000000 2.419251 3.970942 6.342738 6.248685 2.691041 5.416729 7.605034 3.949361 7.524433 3.450764 8.912766 3.453503 8.802146 2.173484 9.987564 9.939946 2.196515 1.092594 6.293673 4.349697 9.206337 4.346672 8.998361 11.003852 2.535236 10.928929 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1726409 0.1892394 0.1629464</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= 188 188 188 188 188 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="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= 8001 NPrTT= 42021 LenC2= 6913 LenP2D= 23074.</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= 198 RedAO= T EigKep= 6.08D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 188 188 188 188 188 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">-813.995950436899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.030197568709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034247131810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.561217329810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.468980238900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.938778718345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.377561388535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.315709267951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.376930549606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.361188917020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045479649070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.363984444528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002795527508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.368161971282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004177526754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.369791843851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001629872569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370111115712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319271860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370238455715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127340003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370268899280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030443565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370282366051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013466771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370267732634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014633417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370266848925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000883709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370268346716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001497790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370268449067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370268525795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370268540224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370268542224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370268542353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.370268542379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-814.370268542</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.113890274970e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.212579487561e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.429810390151e+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=198153343.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138592 IEndB=      138592 NGot=   402653184 MDV=   208440042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440042 LenY=   208400397</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=  19701 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">-1.42232906e+00 2.39948925e+00 -3.23658403e-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">8 8 7 7 7 6 6 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">0.092523169 0.024667111 0.007628663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035831987 -0.087311514 -0.023538363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003291936 -0.026038416 0.016175423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004376146 -0.001782905 -0.001194415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046019124 0.051418383 0.012917143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012031630 0.004556710 -0.003903366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003369124 0.000723067 0.001401272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010743671 -0.004819208 0.000417279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007300117 0.009770693 -0.004662820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002252134 -0.013990301 -0.001557567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014820850 0.010683035 -0.003899369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003926943 0.008066441 -0.001244766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016874748 -0.005889620 0.005692703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008785161 0.007424757 0.002711552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015763735 -0.008790460 0.002273676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017323886 0.001084337 -0.002992005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002154481 0.009710267 0.001821267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016056331 -0.000849052 -0.000630110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004463627 0.012864472 -0.007396604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001138519 0.004570625 0.000630338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002824637 0.005808915 -0.003376617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002326411 0.001672073 0.001060395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104120 -0.002922296 0.001536270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155540 0.001376393 -0.001115709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000883090 0.001936960 0.000631370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715918 -0.002505667 0.000891333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001575875 -0.001434797 -0.000276973</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092523169</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018457960</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-814.387724543938</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388278884991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000554341053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388272523748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006361244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388280348507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007824759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388281267124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000918617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388245902523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035364601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388245876265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388245907281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388246004936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388246096338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388246099499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388246099528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388246099554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388246099549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-814.388246100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.105981490461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.194584956103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.421361441643e+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=198153343.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138592 IEndB=      138592 NGot=   402653184 MDV=   208440042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440042 LenY=   208400397</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.803227 -18.802790 -14.213462 -14.072284 -14.004676 -9.991150 -9.982266 -9.962357 -9.959842 -9.949903 -9.944706 -9.944365 -9.941981 -9.941305 -9.926231 -9.920066 -9.916110 -9.914664 -1.112564 -0.957305 -0.954183 -0.828306 -0.823750 -0.783616 -0.753156 -0.727247 -0.688907 -0.678063 -0.651298 -0.610634 -0.587023 -0.572439 -0.555397 -0.538850 -0.511995 -0.495181 -0.471838 -0.471002 -0.466308 -0.450197 -0.443034 -0.424412 -0.416616 -0.414899 -0.410557 -0.401858 -0.393634 -0.364005 -0.361223 -0.344932 -0.335062 -0.326497 -0.319926 -0.291339 -0.272894 -0.270582 -0.264593 -0.258851 -0.240786 -0.235038 -0.219226 -0.211880 -0.141154 -0.098336 -0.060785 -0.042422 -0.027776 0.009053 0.020043 0.053703 0.085927 0.086269 0.094163 0.101936 0.110545 0.115627 0.124816 0.133790 0.138333 0.141377 0.149077 0.161793 0.166443 0.178382 0.184865 0.201421 0.209447 0.218651 0.221583 0.233146 0.237456 0.240001 0.243844 0.260714 0.268472 0.286040 0.287785 0.290725 0.302044 0.307084 0.320500 0.321176 0.323030 0.331903 0.339191 0.347139 0.355891 0.358244 0.359515 0.362435 0.365857 0.371983 0.383731 0.387329 0.393108 0.395551 0.403916 0.415196 0.417074 0.426881 0.455117 0.461639 0.469894 0.472073 0.476326 0.480174 0.511232 0.527035 0.537551 0.541587 0.571014 0.582167 0.590853 0.593991 0.598012 0.607052 0.610439 0.623757 0.635893 0.639832 0.646658 0.666582 0.680779 0.688770 0.700751 0.714644 0.733945 0.759038 0.789071 0.808965 0.822899 0.876876 0.887689 0.892658 0.905094 0.924681 0.939742 0.959986 0.962789 0.977231 1.005870 1.032634 1.065853 1.075253 1.097993 1.120731 1.130844 1.149380 1.179921 1.188447 1.253793 1.270609 1.325763 1.370794 1.430093 1.441052 1.455533 1.533151 1.554364 1.746072 22.244684 22.381820 22.494110 22.524434 22.532328 22.563166 22.590697 22.626027 22.645836 22.664484 22.680211 22.749383 22.758860 31.339688 31.476938 31.574931 41.446274 41.552669</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.116675 29.116821 22.046817 22.044338 22.046119 15.954260 15.954011 15.953798 15.953619 15.954514 15.954262 15.955343 15.952974 15.952707 15.955394 15.956601 15.954813 15.956498 2.500558 2.820689 1.791123 1.682075 1.952621 1.561161 1.776492 1.649125 1.666749 1.749758 1.953277 1.620686 1.551532 1.574253 1.644391 1.862716 1.677269 1.503379 1.550897 1.708802 1.721872 2.120742 1.443433 1.939301 1.126643 1.263443 1.414818 1.271388 1.517397 1.049008 1.481414 1.454309 1.469251 1.401527 1.077435 1.403602 1.866200 1.605101 1.468519 2.389020 2.552237 1.960580 1.364810 1.359910 2.428072 1.581672 1.658333 1.538116 1.618292 1.919729 1.375016 2.725813 1.476533 1.828264 1.528411 1.863986 1.545348 1.330233 1.241635 1.806258 1.475687 1.634945 1.560205 1.741213 1.537271 2.473004 1.485461 1.739434 1.547233 1.824436 1.489104 1.683559 1.293179 1.615646 1.768247 1.276684 1.451417 1.324063 1.560166 1.698481 1.380005 1.948402 1.417995 1.362350 2.032023 1.359596 1.837174 2.120784 1.608179 1.914336 1.574642 2.252385 1.459864 2.063490 2.003274 2.046047 1.503913 1.515768 2.059862 2.296506 2.036983 2.321453 1.496385 2.169892 1.611174 2.734541 1.570107 2.315087 2.519521 2.280311 2.530089 1.981551 2.295037 2.703108 2.756885 1.963388 1.844659 2.830505 2.388667 2.276260 2.145148 2.243771 2.258189 2.841286 2.551861 2.877272 2.090837 2.355703 2.291874 2.276359 2.571144 2.890535 2.364601 2.557919 2.678334 2.793553 2.972603 2.851534 2.905668 2.813116 2.853444 2.890073 2.880175 2.698934 3.009659 2.807206 2.883088 2.772978 2.605087 3.024942 2.639941 2.576236 2.677230 2.781101 2.845066 3.853679 3.251739 3.141855 3.327846 4.534255 4.536700 5.353894 57.410226 57.409908 57.412725 57.407122 57.410363 57.404503 57.401147 57.394682 57.396757 57.398225 57.394459 57.382548 57.381565 80.066906 80.071009 80.068421 105.851707 105.838409</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.105981490461D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2172.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T15:46:56.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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="198">1.13276 0.85882 0.99145 0.93049 0.90047 1.34541 1.03945 0.19752 0.43724 0.37154 1.13277 0.85881 0.99291 0.92937 1.30570 0.94483 1.03349 0.41074 0.21870 0.36525 1.15913 0.83108 0.82586 0.74590 0.97305 0.99702 1.15133 0.12364 0.19301 0.46486 1.15980 0.83022 0.88629 0.78197 0.96230 1.06490 0.88178 0.01355 0.18826 0.29540 1.15967 0.83046 0.89525 0.64934 0.96866 0.97851 0.95884 0.10321 0.12470 0.31057 1.17437 0.81397 0.77171 0.32431 0.89608 0.83448 0.83289 -0.10751 0.16495 0.21183 1.17433 0.81396 0.76237 0.30642 0.87479 0.89095 0.82840 -0.13277 -0.00406 0.20731 1.17433 0.81384 0.75312 0.47665 0.90370 0.92594 0.78520 -0.09951 -0.35304 0.21458 1.17434 0.81394 0.76324 0.39381 0.86442 0.91473 0.82157 -0.04487 0.05685 0.22532 1.17435 0.81389 0.75312 0.61503 0.90969 0.97872 0.72967 0.11228 0.21875 0.18947 1.17433 0.81415 0.74540 0.54002 0.89525 0.93980 0.79669 0.03103 0.17469 0.25513 1.17438 0.81400 0.75227 0.56170 0.93039 0.92259 0.75647 0.12857 0.08784 0.24431 1.17438 0.81407 0.75281 0.55806 0.91254 0.94499 0.75654 0.00568 0.18556 0.23175 1.17440 0.81390 0.76581 0.38125 0.88491 0.84867 0.83835 -0.16226 -0.15158 0.22982 1.17442 0.81416 0.75611 0.52720 0.93425 0.90578 0.75716 0.12405 -0.03070 0.24759 1.17441 0.81417 0.75411 0.52546 0.92443 0.91494 0.76555 0.06948 0.03241 0.25318 1.17440 0.81411 0.75483 0.53516 0.91282 0.94385 0.75347 -0.04622 0.12323 0.23614 1.17438 0.81404 0.75623 0.56567 0.97002 0.90060 0.74224 0.16047 0.07793 0.21393 0.49172 0.19459 0.49982 0.16853 0.51403 0.24969 0.51775 0.27472 0.51219 0.23283 0.51527 0.25685 0.51408 0.24634 0.51517 0.25476 0.50603 0.20329</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">O O N N N C C 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">-0.205152 -0.192568 -0.464890 -0.064469 0.020775 0.082928 0.278311 0.405192 0.016659 -0.494985 -0.366498 -0.372525 -0.336370 0.376735 -0.210037 -0.228147 -0.201784 -0.375512 0.313694 0.331644 0.236281 0.207537 0.254977 0.227885 0.239574 0.230066 0.290679</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">-1.69973003e+00 2.65437702e+00 -2.19133391e-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">-4.3203 6.7468 -0.5570</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0308</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4465 -93.4490 -107.5092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3062 -1.1548 -0.4019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9783 10.0192 -4.0410 12.3062 -1.1548 -0.4019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-177.1394 43.4628 -4.0242 -33.9963 65.5337 -12.3353 19.5971 -6.3249 -6.9530 5.4779</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6997.1486 -1091.8415 -121.7158 328.7944 -114.3247 93.0090 30.8452 -82.3408 37.7966 -1285.0922 -1230.5647 -235.7023 17.4910 -38.5302 -27.9839</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">-814.3882461</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.748E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.651E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.4446914,7.4490663,-3.0043749,9.1493392,-0.8585876,-0.2988303</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.69973 2.654377 -0.2191334</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.35380515"
                        y3="-0.94151983"
                        z3="0.22812278">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040908 -0.000082257 0.000007624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000057959 -0.000067046 0.000001461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000065139 0.000361213 -0.000557436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000293916 -0.000022423 -0.000534016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000101847 0.000274014 -0.000043611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000041264 -0.000089504 0.000584496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000073199 0.000018752 0.000259954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000194720 -0.000125523 0.000076954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000492425 -0.000089040 0.000203977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000295609 -0.000003692 -0.000052942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000070512 -0.000070873 -0.000083252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000250383 0.000129743 -0.000059880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000097177 0.000055015 0.000062126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020029 0.000263607 0.000014817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000100504 -0.000117722 0.000029651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014552 0.000122646 -0.000031106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000265519 -0.000031909 -0.000018882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000106469 -0.000208673 0.000018090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000097560 -0.000148246 0.000067789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000087396 -0.000036637 0.000011370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018025 -0.000079221 0.000015318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000025953 -0.000060713 0.000054312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000031654 0.000019534 -0.000017805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000039199 0.000017460 -0.000007767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012178 -0.000011406 0.000009125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000043806 -0.000003193 -0.000013585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010463 -0.000013906 0.000003217</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.62607375"
                        y3="-2.42760615"
                        z3="0.29379101"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.62879087"
                        y3="1.32453079"
                        z3="-0.09956344"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.1071078"
                        y3="-0.89297532"
                        z3="0.0420787"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.09481397"
                        y3="-1.22979948"
                        z3="0.21703309"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.60667126"
                        y3="0.3601754"
                        z3="-0.02304631"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.85619865"
                        y3="0.64852548"
                        z3="-0.08889295"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.82604184"
                        y3="0.68121217"
                        z3="-0.00959727"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.50499894"
                        y3="-0.74448974"
                        z3="0.00015014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75252985"
                        y3="-0.39011062"
                        z3="0.09284509"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.19399451"
                        y3="1.09132618"
                        z3="-0.14122168"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.31909539"
                        y3="2.01273828"
                        z3="-0.09392628"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.52154385"
                        y3="-1.72843077"
                        z3="0.03573369"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12705081"
                        y3="-0.10205209"
                        z3="0.1084225"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.19064345"
                        y3="0.09291421"
                        z3="-0.10394753"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.86033079"
                        y3="-1.29362715"
                        z3="-0.01713971"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.70701394"
                        y3="2.27270513"
                        z3="-0.07584413"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.63262865"
                        y3="1.21552141"
                        z3="0.02600997"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.50637425"
                        y3="2.33326571"
                        z3="-0.1560029"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.38708137"
                        y3="-1.41828209"
                        z3="0.15787095"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.45874346"
                        y3="2.15175415"
                        z3="-0.2078291"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.63034299"
                        y3="2.86177038"
                        z3="-0.17703583"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.26034489"
                        y3="-2.788523"
                        z3="0.10368418"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.2450552"
                        y3="0.38775727"
                        z3="-0.14213021"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.06728752"
                        y3="3.30407387"
                        z3="-0.14223704"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.66964783"
                        y3="-2.03101861"
                        z3="0.00916048"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.71208252"
                        y3="1.38366343"
                        z3="0.04241178"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.1579999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,18,11,13,10,8,14,7,9,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3s4;s3;s6;s4s7;s8;s7;s8;s9;s5s10;s11;s13s15;s12;s14s17;s3;s10;s11;s12;s13;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278830</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</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(C13H9N3O2)]</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="O"
                        id="a1"
                        x3="5.35381"
                        y3="-0.94152"
                        z3="0.22812"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.62607"
                        y3="-2.42761"
                        z3="0.29379"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.62879"
                        y3="1.32453"
                        z3="-0.09956"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.10711"
                        y3="-0.89298"
                        z3="0.04208"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.09481"
                        y3="-1.2298"
                        z3="0.21703"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.60667"
                        y3="0.36018"
                        z3="-0.02305"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8562"
                        y3="0.64853"
                        z3="-0.08889"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.82604"
                        y3="0.68121"
                        z3="-0.0096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5050"
                        y3="-0.74449"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75253"
                        y3="-0.39011"
                        z3="0.09285"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.1940"
                        y3="1.09133"
                        z3="-0.14122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3191"
                        y3="2.01274"
                        z3="-0.09393"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.52154"
                        y3="-1.72843"
                        z3="0.03573"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12705"
                        y3="-0.10205"
                        z3="0.10842"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.19064"
                        y3="0.09291"
                        z3="-0.10395"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.86033"
                        y3="-1.29363"
                        z3="-0.01714"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.70701"
                        y3="2.27271"
                        z3="-0.07584"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.63263"
                        y3="1.21552"
                        z3="0.02601"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.50637"
                        y3="2.33327"
                        z3="-0.1560"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.38708"
                        y3="-1.41828"
                        z3="0.15787"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.45874"
                        y3="2.15175"
                        z3="-0.20783"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.63034"
                        y3="2.86177"
                        z3="-0.17704"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.26035"
                        y3="-2.78852"
                        z3="0.10368"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.24505"
                        y3="0.38776"
                        z3="-0.14213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.06729"
                        y3="3.30407"
                        z3="-0.14224"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.66965"
                        y3="-2.03102"
                        z3="0.00916"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.71208"
                        y3="1.38366"
                        z3="0.04241"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C13H9N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.1579999999999</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/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,18,11,13,10,8,14,7,9,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3s4;s3;s6;s4s7;s8;s7;s8;s9;s5s10;s11;s13s15;s12;s14s17;s3;s10;s11;s12;s13;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15911.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=000278830-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000278830</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">16 16 14 14 14 12 12 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">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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">0.000593 0.000164 0.044215 0.013538</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.504822e-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">1148.2371314524</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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="O"
                                 id="a1"
                                 x3="5.353805"
                                 y3="-0.94152"
                                 z3="0.228123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.626074"
                                 y3="-2.427606"
                                 z3="0.293791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.628791"
                                 y3="1.324531"
                                 z3="-0.099563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.107108"
                                 y3="-0.892975"
                                 z3="0.042079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.094814"
                                 y3="-1.229799"
                                 z3="0.217033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.606671"
                                 y3="0.360175"
                                 z3="-0.023046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.856199"
                                 y3="0.648525"
                                 z3="-0.088893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.826042"
                                 y3="0.681212"
                                 z3="-0.009597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.504999"
                                 y3="-0.74449"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.75253"
                                 y3="-0.390111"
                                 z3="0.092845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.193995"
                                 y3="1.091326"
                                 z3="-0.141222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.319095"
                                 y3="2.012738"
                                 z3="-0.093926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.521544"
                                 y3="-1.728431"
                                 z3="0.035734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.127051"
                                 y3="-0.102052"
                                 z3="0.108422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.190643"
                                 y3="0.092914"
                                 z3="-0.103948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.860331"
                                 y3="-1.293627"
                                 z3="-0.01714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.707014"
                                 y3="2.272705"
                                 z3="-0.075844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.632629"
                                 y3="1.215521"
                                 z3="0.02601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.506374"
                                 y3="2.333266"
                                 z3="-0.156003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.387081"
                                 y3="-1.418282"
                                 z3="0.157871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.458743"
                                 y3="2.151754"
                                 z3="-0.207829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.630343"
                                 y3="2.86177"
                                 z3="-0.177036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.260345"
                                 y3="-2.788523"
                                 z3="0.103684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.245055"
                                 y3="0.387757"
                                 z3="-0.14213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.067288"
                                 y3="3.304074"
                                 z3="-0.142237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.669648"
                                 y3="-2.031019"
                                 z3="0.00916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.712083"
                                 y3="1.383663"
                                 z3="0.042412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H9N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.1579999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,18,11,13,10,8,14,7,9,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3s4;s3;s6;s4s7;s8;s7;s8;s9;s5s10;s11;s13s15;s12;s14s17;s3;s10;s11;s12;s13;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.279872 0.000000 7.348402 6.468915 0.000000 6.463773 4.982114 2.282444 0.000000 1.291622 1.288546 6.275706 5.215750 0.000000 6.106126 5.078212 1.407326 1.350949 4.968865 0.000000 8.368567 7.185325 1.401295 2.335101 7.206821 2.268889 0.000000 4.815642 4.194875 2.539322 2.493552 3.793177 1.468302 3.683240 0.000000 7.864578 6.364681 2.249118 1.406380 6.621185 2.196468 1.439361 3.623335 0.000000 3.645756 2.775236 3.796097 2.903959 2.491344 2.478344 4.727809 1.420073 4.273258 0.000000 9.768795 8.586361 2.576119 3.674224 8.615122 3.662983 1.410145 5.038481 2.498582 6.132748 0.000000 5.011012 5.018878 3.027159 3.787892 4.279645 2.538614 4.392514 1.422383 4.715385 2.448761 5.589758 0.000000 8.912242 7.186368 3.594634 2.554903 7.634816 3.586393 2.471464 4.970909 1.415193 5.441527 2.904227 6.119227 0.000000 2.382744 2.385705 4.969550 4.307907 1.490025 3.764521 6.033372 2.433531 5.669606 1.404467 7.421872 2.789621 6.845013 0.000000 10.600269 9.178547 3.768778 4.203399 9.384685 4.592469 2.399700 6.046114 2.815096 6.962736 1.411213 6.786937 2.474409 8.322689 0.000000 10.223146 8.567477 4.159855 3.775011 8.958434 4.563849 2.791711 6.019542 2.418561 6.675206 2.479395 7.008798 1.408617 8.076750 1.427984 0.000000 4.174822 4.803564 4.438333 4.958121 3.778796 3.826365 5.795470 2.464811 6.022817 2.833740 7.001704 1.412172 7.403815 2.418648 8.193001 8.365816 0.000000 2.766970 3.652961 5.264047 5.187593 2.495936 4.325007 6.514566 2.857216 6.443042 2.473316 7.829396 2.449975 7.736223 1.413648 8.895351 8.855962 1.408821 0.000000 7.611428 7.015001 1.017702 3.256882 6.648902 2.172609 2.159834 2.861972 3.239478 4.254311 2.960733 2.844269 4.538178 5.241118 4.312276 4.941929 4.214586 5.262303 0.000000 3.995890 2.459736 4.084701 2.551536 2.714930 2.677814 4.726310 2.179607 3.953120 1.093123 6.126663 3.440919 4.919930 2.182293 6.754163 6.251106 3.926860 3.463638 4.748127 0.000000 10.297791 9.305183 2.950364 4.535007 9.207537 4.252336 2.200452 5.489148 3.499800 6.717990 1.095005 5.780632 3.999187 7.919844 2.187531 3.473944 7.167993 8.148712 2.958397 6.859486 0.000000 6.077850 6.097014 2.733641 4.143049 5.375759 2.794977 4.130641 2.195716 4.781932 3.450633 5.139065 1.096422 6.193011 3.885779 6.446378 6.887699 2.160972 3.430027 2.201208 4.359319 5.138469 0.000000 8.810816 6.898490 4.429502 2.869377 7.519364 4.119751 3.466081 5.361945 2.181591 5.557105 3.998113 6.637954 1.093909 6.929356 3.474455 2.193004 7.826726 7.971919 5.420016 4.845520 5.093087 6.866008 0.000000 11.680651 10.274020 4.710547 5.298368 10.471790 5.639709 3.399291 7.078425 3.910274 8.038760 2.168377 7.736876 3.453607 9.388241 1.095525 2.181773 9.148604 9.913733 5.122528 7.848648 2.511357 7.307055 4.365509 0.000000 4.836362 5.775337 5.096427 5.922396 4.662713 4.709429 6.491724 3.452562 6.889233 3.928213 7.590948 2.173951 8.292797 3.415859 8.860386 9.165241 1.094499 2.170247 4.675579 5.021335 7.614019 2.477003 8.787443 9.758311 0.000000 11.079326 9.308531 5.253576 4.702446 9.799484 5.599338 3.886524 7.039214 3.416173 7.601862 3.456762 8.074969 2.169474 9.006258 2.180213 1.095186 9.417947 9.852546 6.033831 7.084842 4.359927 7.978969 2.527348 2.490875 10.238173 0.000000 2.419250 3.970942 6.342739 6.248685 2.691040 5.416729 7.605035 3.949362 7.524433 3.450764 8.912767 3.453504 8.802147 2.173484 9.987564 9.939947 2.196516 1.092594 6.293673 4.349697 9.206337 4.346672 8.998361 11.003852 2.535237 10.928929 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9N3O2</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="O"
                                 id="a1"
                                 x3="5.304956"
                                 y3="-0.868907"
                                 z3="0.006091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.596943"
                                 y3="-2.379026"
                                 z3="0.013159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.709718"
                                 y3="1.320461"
                                 z3="0.010687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.158738"
                                 y3="-0.894351"
                                 z3="-0.013333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.049546"
                                 y3="-1.1726"
                                 z3="0.006974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.674792"
                                 y3="0.366914"
                                 z3="-0.004917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.928477"
                                 y3="0.628918"
                                 z3="0.005876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.75395"
                                 y3="0.705453"
                                 z3="-0.005578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.558881"
                                 y3="-0.762094"
                                 z3="-0.00974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.695203"
                                 y3="-0.357854"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.272247"
                                 y3="1.056293"
                                 z3="0.017774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.229101"
                                 y3="2.046116"
                                 z3="-0.010751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.562628"
                                 y3="-1.759701"
                                 z3="-0.016144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.066216"
                                 y3="-0.053138"
                                 z3="0.00041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.255893"
                                 y3="0.044401"
                                 z3="0.011562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.90731"
                                 y3="-1.34028"
                                 z3="-0.005313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.613899"
                                 y3="2.322816"
                                 z3="-0.009853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.5541"
                                 y3="1.273643"
                                 z3="-0.004124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.600567"
                                 y3="2.332245"
                                 z3="0.020521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.343569"
                                 y3="-1.392869"
                                 z3="0.003265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.55097"
                                 y3="2.115151"
                                 z3="0.03077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.528578"
                                 y3="2.889536"
                                 z3="-0.018034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.287422"
                                 y3="-2.818363"
                                 z3="-0.027688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.314304"
                                 y3="0.327008"
                                 z3="0.020278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.960288"
                                 y3="3.361046"
                                 z3="-0.014386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.707026"
                                 y3="-2.088525"
                                 z3="-0.009282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.631584"
                                 y3="1.454722"
                                 z3="-0.003429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H9N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.1579999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,18,11,13,10,8,14,7,9,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3s4;s3;s6;s4s7;s8;s7;s8;s9;s5s10;s11;s13s15;s12;s14s17;s3;s10;s11;s12;s13;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1726410 0.1892394 0.1629464</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= 8001 NPrTT= 42021 LenC2= 6913 LenP2D= 23074.</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= 198 RedAO= T EigKep= 6.08D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 188 188 188 188 188 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">-814.002712381308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.047483237646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044770856338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.793148864049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.254334373597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.940603322362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.147454458313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.314301531246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.373698208884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.226538319296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087763211950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.372093297465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145554978169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.375610836339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003517538874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.385944033192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010333196854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.387989869060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002045835868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388253473094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263604034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388289320743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035847649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388316077942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026757199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388323938167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007860225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388327317459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003379292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388266899641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060417818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388266790588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388266842279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388267037750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388267085710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388267087873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388267088004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388267088003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.388267088008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-814.388267088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.105979858181e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.194584612602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.421361228243e+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=198153667.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138916 IEndB=      138916 NGot=   402653184 MDV=   208439718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439718 LenY=   208400073</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=  19701 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= 402652712 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=198022985.</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= 19701 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= 1.00D-14 1.19D-09 XBig12= 1.02D+03 2.06D+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= 1.00D-14 1.19D-09 XBig12= 6.35D+02 7.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 1.62D+00 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 1.17D-03 4.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 2.67D-07 5.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 2.21D-11 8.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 7.08D-15 8.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 419 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 191.30 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">328.738 19.371 182.091 -0.200 0.217 63.081</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">637.170 72.614 452.386 -0.638 0.693 94.026</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">PT1464.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T15:53:11.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.80323 -18.80279 -14.21346 -14.07229 -14.00468 -9.99115 -9.98227 -9.96236 -9.95985 -9.94991 -9.94471 -9.94437 -9.94198 -9.94131 -9.92623 -9.92007 -9.91611 -9.91467 -1.11257 -0.95731 -0.95418 -0.82831 -0.82375 -0.78362 -0.75316 -0.72725 -0.68891 -0.67806 -0.65130 -0.61064 -0.58702 -0.57244 -0.55540 -0.53885 -0.51200 -0.49518 -0.47184 -0.47100 -0.46631 -0.45020 -0.44304 -0.42441 -0.41662 -0.41490 -0.41056 -0.40186 -0.39363 -0.36401 -0.36122 -0.34493 -0.33506 -0.32650 -0.31993 -0.29134 -0.27290 -0.27058 -0.26459 -0.25885 -0.24079 -0.23504 -0.21923 -0.21188</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.14115 -0.09834 -0.06079 -0.04242 -0.02778 0.00905 0.02004 0.05369 0.08591 0.08626 0.09415 0.10193 0.11054 0.11563 0.12481 0.13378 0.13833 0.14137 0.14907 0.16179 0.16644 0.17838 0.18486 0.20141 0.20944 0.21865 0.22156 0.23312 0.23741 0.23999 0.24384 0.26065 0.26846 0.28601 0.28778 0.29072 0.30204 0.30708 0.32049 0.32118 0.32303 0.33191 0.33919 0.34715 0.35585 0.35823 0.35949 0.36244 0.36586 0.37197 0.38371 0.38733 0.39311 0.39555 0.40390 0.41519 0.41705 0.42687 0.45509 0.46164 0.46988 0.47206 0.47632 0.48017 0.51123 0.52704 0.53755 0.54158 0.57103 0.58217 0.59085 0.59400 0.59802 0.60706 0.61045 0.62377 0.63589 0.63986 0.64666 0.66658 0.68077 0.68878 0.70077 0.71465 0.73394 0.75905 0.78907 0.80896 0.82290 0.87687 0.88768 0.89265 0.90509 0.92468 0.93973 0.95996 0.96277 0.97723 1.00587 1.03258 1.06584 1.07523 1.09797 1.12073 1.13082 1.14937 1.17991 1.18844 1.25378 1.27061 1.32576 1.37079 1.43009 1.44105 1.45553 1.53314 1.55435 1.74607 22.24468 22.38181 22.49411 22.52443 22.53232 22.56316 22.59069 22.62602 22.64583 22.66448 22.68021 22.74938 22.75886 31.33969 31.47694 31.57493 41.44627 41.55267</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">O O N N N C C 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">-0.205149 -0.192566 -0.464867 -0.064487 0.020785 0.082872 0.278274 0.405195 0.016697 -0.495027 -0.366491 -0.372490 -0.336383 0.376696 -0.210033 -0.228154 -0.201790 -0.375468 0.313695 0.331660 0.236295 0.207534 0.254989 0.227887 0.239585 0.230070 0.290672</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">O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.205149 -0.192566 -0.151171 -0.064487 0.020785 0.082872 0.278274 0.405195 0.016697 -0.163367 -0.130196 -0.164956 -0.081394 0.376696 0.017853 0.001916 0.037794 -0.084796</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">-1.73558358e+00 2.64009746e+00 6.34602416e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.28738400e+02 1.93714638e+01 1.82090924e+02 -1.99900238e-01 2.16775610e-01 6.30812439e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0005 0.0004 0.0004 4.2254 6.6940 11.8717 29.6498 46.3371 71.9624</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">29.4132 46.3272 71.9477 74.0022 160.0900 188.2237 198.5844 252.5267 266.2266 317.7350 334.6160 387.8645 425.5582 433.5349 493.7461 520.7971 545.7510 557.0730 574.5435 592.8825 613.8090 646.9330 672.0372 693.4581 697.2723 728.0822 757.3492 769.3021 780.6195 814.4660 834.3259 859.7821 883.8947 923.4186 938.9736 941.2583 976.9046 981.6549 986.8816 995.4036 1005.3481 1076.7190 1090.4893 1093.2423 1114.8418 1161.4032 1181.3466 1215.6453 1220.0380 1242.1633 1261.8119 1287.9343 1308.7517 1336.3824 1377.2332 1394.9518 1413.6460 1427.3806 1443.2004 1458.8546 1479.6226 1536.5487 1583.9607 1591.8819 1619.6999 1632.7370 3129.3454 3133.2251 3145.2731 3160.5220 3160.8275 3174.7533 3184.0024 3190.7006 3602.9337</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">5.0079 11.2034 6.0699 7.3116 5.5329 4.5411 7.6144 4.2803 8.3687 5.0774 5.3730 8.2778 3.1130 3.1678 7.4036 5.4084 5.1865 7.6729 2.5055 1.4068 6.6085 7.3235 4.7554 2.1241 9.2504 6.1608 1.4554 3.2494 6.8535 1.6373 6.1180 1.5002 6.3135 1.4474 6.8638 1.3796 1.4554 1.3102 6.1497 1.3556 2.0927 1.6867 1.5964 4.0608 1.6098 1.1405 1.1541 7.2459 2.7200 1.7043 2.7287 1.4483 2.8875 2.6448 10.9761 7.7786 3.1510 2.8757 3.2672 3.0553 3.2126 5.2364 6.5992 6.9004 6.9780 7.3191 1.0886 1.0858 1.0907 1.0958 1.0933 1.0991 1.0925 1.0962 1.0808</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0026 0.0142 0.0185 0.0236 0.0835 0.0948 0.1769 0.1608 0.3495 0.3020 0.3545 0.7337 0.3322 0.3508 1.0634 0.8643 0.9101 1.4029 0.4873 0.2913 1.4670 1.8059 1.2654 0.6018 2.6498 1.9242 0.4918 1.1330 2.4606 0.6399 2.5092 0.6534 2.9062 0.7272 3.5655 0.7201 0.8184 0.7439 3.5289 0.7914 1.2462 1.1521 1.1185 2.8595 1.1788 0.9064 0.9490 6.3089 2.3854 1.5494 2.5597 1.4154 2.9140 2.7829 12.2662 8.9180 3.7101 3.4521 4.0094 3.8311 4.1439 7.2841 9.7551 10.3027 10.7858 11.4959 6.2808 6.2803 6.3573 6.4490 6.4357 6.5271 6.5257 6.5753 8.2664</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.9138 0.0003 0.8190 0.1397 3.0035 0.0863 2.7003 6.5048 0.7685 0.0734 0.9290 2.6075 0.4359 11.0897 5.0695 4.4767 2.7070 4.1454 13.0134 54.1738 3.3852 2.7393 3.5032 59.6684 30.1761 3.2772 117.8548 11.9614 13.4920 36.5013 6.2317 0.0230 1.4121 0.0038 0.1559 4.0020 21.5692 0.0493 1.3653 0.4398 6.9048 26.7096 19.3789 7.0474 5.9430 2.1838 22.5066 233.6753 1.7012 50.9299 16.1343 5.0205 17.4657 63.0324 108.7632 5.1579 0.8048 14.8934 26.4536 58.6414 3.9827 2.7761 3.6607 6.1120 34.9474 0.0968 17.0233 0.0595 10.3988 21.5697 17.1354 21.6234 8.8948 6.6330 30.7799</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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