<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239697</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.51141"
                        y3="0.9911"
                        z3="-0.00029"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.4872"
                        y3="-1.2934"
                        z3="0.00051"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.01477"
                        y3="2.29051"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.86787"
                        y3="0.5870"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28783"
                        y3="-0.19744"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.82751"
                        y3="-0.84939"
                        z3="0.00043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.75809"
                        y3="-0.16437"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.08114"
                        y3="1.29371"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0276"
                        y3="-1.58545"
                        z3="0.00066"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45295"
                        y3="-0.15447"
                        z3="-1.2182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45307"
                        y3="-0.15433"
                        z3="1.21831"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.2449"
                        y3="0.54048"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.21861"
                        y3="-0.87854"
                        z3="0.00047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.8503"
                        y3="-0.13201"
                        z3="-1.2124"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.85042"
                        y3="-0.13187"
                        z3="1.21237"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.54812"
                        y3="-0.11973"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.10395"
                        y3="2.37728"
                        z3="-0.00057"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.99459"
                        y3="-2.67387"
                        z3="0.00099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.90483"
                        y3="-0.17004"
                        z3="-2.15934"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.90504"
                        y3="-0.16979"
                        z3="2.1595"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.2125"
                        y3="1.04171"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.16661"
                        y3="-1.41528"
                        z3="0.00065"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.31173"
                        y3="2.80394"
                        z3="0.82933"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.31146"
                        y3="2.80387"
                        z3="-0.8299"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.39555"
                        y3="-0.12622"
                        z3="-2.15482"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.39576"
                        y3="-0.12597"
                        z3="2.15473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.63686"
                        y3="-0.10293"
                        z3="-0.00011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C13H11N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15919999999994</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/C13H11N3/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(6,7)/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/rA:27NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1s2;s2s4;s5;s4;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s3;s3;s14;s15;s16;/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-6708.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=000239697.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000239697</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">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 4 5 5 6 23 24 6 8 7 9 10 11 12 17 13 18 14 19 15 20 13 21 22 16 25 16 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4019 1.4154 1.4323 1.3423 1.4119 1.0288 1.0288 1.437 1.4041 1.4706 1.4078 1.4025 1.4026 1.3863 1.0838 1.385 1.0889 1.3975 1.0892 1.3975 1.0892 1.4193 1.0897 1.0894 1.3989 1.0888 1.3989 1.0888 1.0889</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">3 3 4 5 1 1 23 1 1 6 1 1 2 2 2 4 5 5 10 4 4 12 6 6 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 2 3 3 3 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 5 5 6 23 24 24 6 8 8 2 7 7 4 9 9 10 11 11 12 17 17 13 18 18 14 19 19 15 20 20 13 21 21 12 22 22 16 25 25 16 26 26 15 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">128.6343 124.0363 107.3294 106.9381 110.0911 110.088 107.496 104.9799 133.1902 121.8299 110.8144 122.6302 126.5554 109.9383 130.1491 119.9127 119.703 119.7027 120.5921 116.8674 121.4263 121.7063 117.7871 119.7849 122.4281 119.4633 120.0742 120.4616 119.4633 120.074 120.4618 121.851 119.7031 118.4459 121.752 119.7915 118.4565 120.1662 119.8152 120.0185 120.1662 119.8154 120.0183 120.1488 119.9256 119.9255</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">4 4 5 5 3 3 5 5 3 3 4 4 6 6 5 5 1 1 8 8 1 1 6 6 1 1 2 2 2 2 4 4 5 5 11 11 5 5 10 10 4 4 17 17 6 6 18 18 7 7 19 19 7 7 20 20 8 8 21 21 10 10 25 25 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 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 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">23 24 23 24 6 8 6 8 2 7 2 7 1 7 4 9 2 9 2 9 12 17 12 17 10 11 10 11 13 18 13 18 14 19 14 19 15 20 15 20 13 21 13 21 12 22 12 22 16 25 16 25 16 26 16 26 9 22 9 22 15 27 15 27 14 27 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">59.1402 -59.1945 -120.818 120.8474 -179.9716 0.0361 -0.0079 179.9998 179.9747 -0.0319 0.009 -179.9976 -0.0059 -179.999 0.0007 179.9989 0.0047 -179.9938 179.9981 -0.0004 179.9921 -0.0079 0.0009 -179.9992 -90.2455 90.2867 89.7468 -89.7209 -179.9985 0.0017 -0.0004 179.9998 -179.5762 0.0723 -0.1132 179.5352 179.5761 -0.0718 0.1132 -179.5348 -0.0006 179.9996 179.9995 -0.0003 0.0007 -179.9995 -179.9995 0.0002 0.0089 179.8793 -179.6381 0.2322 -0.0089 -179.8793 179.6377 -0.2327 -0.0002 -180.0 179.9996 -0.0002 0.0946 179.9576 -179.7755 0.0875 -0.0947 -179.9576 179.7755 -0.0875</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= 7021 NPrTT= 36415 LenC2= 6380 LenP2D= 21642.</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= 182 RedAO= T EigKep= 6.44D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 6 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">0.00968 0.01262 0.01273 0.01346 0.01462 0.01555 0.01735 0.01768 0.01782 0.01888 0.01981 0.02040 0.02063 0.02071 0.02085 0.02091 0.02104 0.02104 0.02109 0.02113 0.02114 0.02144 0.02157 0.02184 0.13671 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16018 0.16411 0.21997 0.22000 0.22033 0.22502 0.23211 0.24453 0.24636 0.24997 0.25060 0.25512 0.27689 0.33517 0.34844 0.34888 0.34902 0.34940 0.34942 0.34951 0.34953 0.35126 0.35608 0.35826 0.36518 0.39926 0.41096 0.41643 0.41663 0.41788 0.41951 0.42966 0.42970 0.44256 0.45349 0.45548 0.45855 0.46061 0.46620 0.46971 0.50792 0.54943</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.43184598D-07.</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">0.00200716 0.00000251 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000708 0.00000685 0.00000685</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">2.64368 2.66558 2.68270 2.53864 2.68116 1.93238 1.93238 2.70766 2.66071 2.80840 2.66958 2.67765 2.67763 2.66989 2.07004 2.66718 2.06800 2.66940 2.07046 2.66941 2.07045 2.69457 2.07067 2.07010 2.67206 2.07048 2.67206 2.07048 2.07083 2.22701 2.18108 1.87510 1.84256 1.99996 1.99992 2.02978 1.82771 2.30960 2.14587 1.95101 2.13009 2.20208 1.92839 2.26476 2.09004 2.10070 2.10056 2.08184 2.03236 2.13324 2.11759 2.05828 2.09987 2.12504 2.10086 2.08608 2.09618 2.10085 2.08603 2.09623 2.12018 2.08239 2.08062 2.11965 2.08529 2.07825 2.09654 2.09068 2.09596 2.09654 2.09067 2.09596 2.08973 2.09672 2.09672 1.20592 -1.20568 -1.93572 1.93587 -3.14132 0.00016 0.00031 -3.14139 3.14111 -0.00004 -0.00052 3.14151 0.00049 -3.14157 -0.00028 3.14134 -0.00003 3.14154 -3.14152 0.00005 -3.14150 0.00007 -0.00004 3.14153 -1.57407 1.58157 1.56804 -1.55951 3.14154 -0.00003 -0.00003 3.14159 -3.13149 -0.00252 -0.00379 3.12517 3.13152 0.00256 0.00382 -3.12513 0.00001 3.14158 -3.14156 0.00001 0.00000 -3.14157 3.14157 0.00000 -0.00016 3.13655 -3.12905 0.00766 0.00010 -3.13659 3.12898 -0.00771 0.00001 3.14158 -3.14156 0.00001 0.00411 3.13943 -3.13259 0.00273 -0.00408 -3.13941 3.13259 -0.00273</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">0.00006 -0.00012 0.00026 -0.00018 -0.00009 0.00001 0.00002 -0.00008 0.00014 0.00005 0.00008 0.00001 0.00001 -0.00009 0.00003 -0.00005 0.00000 0.00003 0.00001 0.00003 0.00001 0.00011 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00006 -0.00004 -0.00002 0.00008 0.00007 0.00008 -0.00009 0.00001 0.00001 -0.00002 -0.00009 -0.00009 0.00018 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00008 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00007 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">-0.00094 0.00012 0.00067 -0.00030 -0.00024 0.00016 0.00016 -0.00004 0.00022 0.00004 0.00021 0.00010 0.00010 -0.00021 0.00005 -0.00015 0.00002 0.00018 -0.00007 0.00019 -0.00007 0.00027 0.00000 0.00002 0.00006 0.00002 0.00006 0.00002 0.00001 0.00006 0.00020 -0.00027 0.00016 0.00148 0.00147 0.00021 0.00008 0.00010 -0.00018 -0.00003 -0.00006 0.00009 0.00006 -0.00005 -0.00002 -0.00007 -0.00009 0.00016 0.00021 -0.00052 0.00031 0.00012 -0.00033 0.00021 -0.00012 0.00000 0.00011 -0.00012 0.00000 0.00012 -0.00006 0.00029 -0.00022 -0.00008 0.00025 -0.00018 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00008 -0.00004 -0.00004 0.00207 -0.00204 0.00206 -0.00204 0.00005 0.00003 0.00005 0.00004 -0.00008 -0.00001 -0.00009 -0.00002 0.00008 0.00001 -0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00035 0.00025 0.00043 0.00033 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00011 0.00008 -0.00002 0.00002 -0.00011 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">0.00025 -0.00029 0.00040 -0.00020 -0.00009 -0.00027 -0.00027 -0.00024 0.00015 0.00008 0.00004 -0.00008 -0.00007 -0.00015 0.00002 -0.00011 0.00000 -0.00011 0.00007 -0.00011 0.00006 0.00011 0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00016 -0.00023 0.00007 0.00020 0.00028 0.00039 0.00018 0.00006 -0.00007 0.00000 -0.00030 -0.00044 0.00074 -0.00003 -0.00002 0.00005 0.00008 0.00005 -0.00012 -0.00003 -0.00012 0.00016 -0.00002 -0.00032 0.00034 0.00010 -0.00009 0.00000 0.00010 -0.00012 0.00002 0.00001 0.00019 -0.00020 -0.00001 0.00028 -0.00026 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00034 -0.00074 0.00099 -0.00010 -0.00029 -0.00009 -0.00084 -0.00064 0.00091 0.00001 0.00145 0.00055 -0.00138 -0.00043 0.00082 0.00068 0.00003 0.00016 -0.00014 -0.00001 -0.00021 -0.00015 0.00002 0.00008 0.00274 0.00262 0.00170 0.00158 0.00015 0.00009 0.00000 -0.00006 -0.00020 -0.00013 -0.00007 0.00000 0.00021 0.00015 0.00008 0.00002 -0.00001 0.00006 -0.00007 0.00001 0.00001 -0.00006 0.00007 0.00000 0.00003 0.00004 -0.00004 -0.00003 -0.00005 -0.00006 0.00001 0.00000 0.00000 0.00006 -0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00069 -0.00017 0.00107 -0.00050 -0.00034 -0.00011 -0.00010 -0.00028 0.00037 0.00013 0.00025 0.00002 0.00003 -0.00036 0.00007 -0.00026 0.00002 0.00007 0.00000 0.00008 -0.00001 0.00038 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00022 -0.00003 -0.00020 0.00036 0.00180 0.00190 0.00043 0.00014 0.00004 -0.00017 -0.00033 -0.00050 0.00083 0.00003 -0.00007 0.00004 0.00001 -0.00004 0.00004 0.00018 -0.00064 0.00046 0.00010 -0.00065 0.00055 -0.00002 -0.00009 0.00011 -0.00002 -0.00012 0.00014 -0.00005 0.00048 -0.00043 -0.00009 0.00053 -0.00044 -0.00003 0.00013 -0.00010 -0.00003 0.00013 -0.00010 0.00006 -0.00003 -0.00003 0.00239 -0.00276 0.00303 -0.00212 -0.00024 -0.00006 -0.00079 -0.00061 0.00083 0.00000 0.00136 0.00053 -0.00130 -0.00042 0.00078 0.00064 0.00003 0.00015 -0.00013 -0.00001 -0.00020 -0.00014 0.00001 0.00007 0.00309 0.00287 0.00213 0.00191 0.00014 0.00009 0.00000 -0.00006 -0.00018 -0.00014 0.00004 0.00008 0.00019 0.00017 -0.00003 -0.00006 -0.00001 0.00006 -0.00006 0.00001 0.00001 -0.00006 0.00006 0.00000 -0.00002 -0.00001 -0.00006 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00006 -0.00007 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00004 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">2.64299 2.66541 2.68377 2.53815 2.68082 1.93227 1.93227 2.70739 2.66109 2.80852 2.66983 2.67767 2.67766 2.66953 2.07012 2.66692 2.06802 2.66947 2.07046 2.66949 2.07044 2.69495 2.07070 2.07009 2.67208 2.07048 2.67207 2.07048 2.07087 2.22723 2.18105 1.87490 1.84293 2.00175 2.00181 2.03021 1.82785 2.30964 2.14570 1.95068 2.12959 2.20292 1.92842 2.26469 2.09007 2.10071 2.10051 2.08188 2.03253 2.13260 2.11805 2.05838 2.09922 2.12559 2.10084 2.08599 2.09629 2.10083 2.08591 2.09637 2.12013 2.08287 2.08019 2.11956 2.08582 2.07781 2.09651 2.09081 2.09586 2.09651 2.09080 2.09586 2.08979 2.09669 2.09669 1.20831 -1.20844 -1.93269 1.93374 -3.14156 0.00010 -0.00047 3.14119 -3.14125 -0.00004 0.00084 -3.14114 -0.00081 3.14119 0.00050 -3.14121 0.00000 -3.14149 3.14153 0.00004 3.14149 -0.00007 -0.00002 -3.14158 -1.57097 1.58444 1.57017 -1.55760 -3.14150 0.00006 -0.00003 3.14153 -3.13167 -0.00266 -0.00375 3.12525 3.13171 0.00273 0.00379 -3.12519 0.00000 -3.14155 3.14156 0.00001 0.00001 3.14156 -3.14155 0.00000 -0.00018 3.13655 -3.12911 0.00762 0.00010 -3.13661 3.12900 -0.00770 0.00000 -3.14155 3.14155 0.00000 0.00410 3.13941 -3.13262 0.00270 -0.00406 -3.13937 3.13264 -0.00268</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">0.000261 0.000047 0.008873 0.002007</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">-8.737064e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 4 5 5 6 23 24 6 8 7 9 10 11 12 17 13 18 14 19 15 20 13 21 22 16 25 16 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.399 1.4106 1.4196 1.3434 1.4188 1.0226 1.0226 1.4328 1.408 1.4861 1.4127 1.417 1.4169 1.4128 1.0954 1.4114 1.0943 1.4126 1.0956 1.4126 1.0956 1.4259 1.0958 1.0955 1.414 1.0956 1.414 1.0956 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0|-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</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">3 3 4 5 1 1 23 1 1 6 1 1 2 2 2 4 5 5 10 4 4 12 6 6 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 2 3 3 3 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 5 5 6 23 24 24 6 8 8 2 7 7 4 9 9 10 11 11 12 17 17 13 18 18 14 19 19 15 20 20 13 21 21 12 22 22 16 25 25 16 26 26 15 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">127.598 124.9666 107.4354 105.5712 114.589 114.5868 116.2977 104.7201 132.3306 122.9493 111.7847 122.0452 126.17 110.4886 129.761 119.7504 120.3615 120.3529 119.2807 116.4454 122.2257 121.3289 117.9306 120.3137 121.7558 120.3702 119.5236 120.1022 120.37 119.5209 120.1052 121.4773 119.3121 119.2106 121.447 119.4782 119.0748 120.1226 119.787 120.0897 120.1228 119.7867 120.0899 119.7329 120.133 120.1331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0001|-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">4 4 5 5 3 3 5 5 3 3 4 4 6 6 5 5 1 1 8 8 1 1 6 6 1 1 2 2 2 2 4 4 5 5 11 11 5 5 10 10 4 4 17 17 6 6 18 18 7 7 19 19 7 7 20 20 8 8 21 21 10 10 25 25 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 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 13 13 13 13 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">23 24 23 24 6 8 6 8 2 7 2 7 1 7 4 9 2 9 2 9 12 17 12 17 10 11 10 11 13 18 13 18 14 19 14 19 15 20 15 20 13 21 13 21 12 22 12 22 16 25 16 25 16 26 16 26 9 22 9 22 15 27 15 27 14 27 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">69.0941 -69.0803 -110.9086 110.917 -179.9843 0.0092 0.018 180.0115 -180.0277 -0.0023 -0.0299 -180.0045 0.0279 180.0012 -0.0159 -180.0146 -0.0018 -180.003 180.004 0.0028 180.0053 0.0042 -0.0023 -180.0034 -90.1874 90.6175 89.8419 -89.3532 -180.003 -0.0018 -0.0016 179.9996 -179.4211 -0.1444 -0.2174 179.0592 179.4227 0.1469 0.219 -179.0568 0.0007 -180.0007 180.0018 0.0004 0.0 180.0014 -180.0012 0.0002 -0.0092 179.7113 -179.2816 0.4388 0.006 -179.7133 179.2776 -0.4417 0.0005 -180.001 180.0019 0.0004 0.2356 179.8763 -179.484 0.1567 -0.234 -179.8747 179.4844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-0.51141"
                                 y3="0.991102"
                                 z3="-0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.487198"
                                 y3="-1.293401"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.014768"
                                 y3="2.290511"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.867868"
                                 y3="0.586995"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.287828"
                                 y3="-0.197444"
                                 z3="0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.827506"
                                 y3="-0.849392"
                                 z3="0.000427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.758089"
                                 y3="-0.16437"
                                 z3="0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.081137"
                                 y3="1.29371"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.027601"
                                 y3="-1.585452"
                                 z3="0.000662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.452946"
                                 y3="-0.154468"
                                 z3="-1.218197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.453068"
                                 y3="-0.154327"
                                 z3="1.218307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.244903"
                                 y3="0.540481"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.218614"
                                 y3="-0.878542"
                                 z3="0.000467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.850297"
                                 y3="-0.13201"
                                 z3="-1.212399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.850416"
                                 y3="-0.13187"
                                 z3="1.212368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.548122"
                                 y3="-0.119729"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.103948"
                                 y3="2.377281"
                                 z3="-0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.994587"
                                 y3="-2.673867"
                                 z3="0.00099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.904828"
                                 y3="-0.170035"
                                 z3="-2.159339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.90504"
                                 y3="-0.169792"
                                 z3="2.159503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.212504"
                                 y3="1.041707"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.166608"
                                 y3="-1.41528"
                                 z3="0.000647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.311725"
                                 y3="2.803936"
                                 z3="0.82933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.311456"
                                 y3="2.803873"
                                 z3="-0.829901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.395546"
                                 y3="-0.126217"
                                 z3="-2.154822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.395761"
                                 y3="-0.125967"
                                 z3="2.154734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.636856"
                                 y3="-0.102933"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15919999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(6,7)/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/rA:27NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1s2;s2s4;s5;s4;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6247829 0.2852484 0.2658943</array>
                  </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="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <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="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="182">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|18  H  1S|2S|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="182">1.15921 0.83101 0.82659 0.71414 0.96899 0.90928 1.18123 0.14193 0.10394 0.44632 1.15981 0.83025 0.88784 0.76680 0.91655 1.11249 0.88061 -0.04529 0.24505 0.29269 1.15944 0.83094 0.85570 0.78819 1.22805 0.82338 0.97874 0.54168 0.12037 0.16460 1.17430 0.81395 0.75865 0.28760 0.84347 0.92573 0.83526 -0.10253 -0.05221 0.21466 1.17441 0.81389 0.77518 0.36950 0.92696 0.80529 0.81270 -0.10247 0.13126 0.25810 1.17433 0.81397 0.76232 0.38003 0.88800 0.89388 0.82272 -0.07200 0.09268 0.22353 1.17428 0.81385 0.75666 0.40981 0.89707 0.80106 0.93423 -0.13754 0.18663 -0.23878 1.17430 0.81410 0.74667 0.51105 0.90743 0.94293 0.80048 0.04409 0.18704 0.26432 1.17435 0.81405 0.75305 0.54241 0.91728 0.95416 0.76076 0.01457 0.17856 0.23281 1.17438 0.81396 0.75565 0.54513 0.93004 0.75690 0.93558 0.08261 0.23779 0.17106 1.17438 0.81396 0.75565 0.54514 0.93004 0.75690 0.93559 0.08258 0.23779 0.17108 1.17438 0.81414 0.75522 0.51209 0.93308 0.91802 0.76775 0.09271 -0.00162 0.24638 1.17437 0.81415 0.75369 0.51085 0.93805 0.91373 0.77329 0.11021 -0.01209 0.25312 1.17438 0.81413 0.75657 0.50049 0.92614 0.75721 0.93883 0.01288 0.24054 0.09825 1.17438 0.81413 0.75657 0.50049 0.92614 0.75721 0.93883 0.01290 0.24054 0.09823 1.17440 0.81414 0.75680 0.51592 0.94520 0.75468 0.91832 0.15040 0.24081 -0.03270 0.51976 0.24645 0.51490 0.23139 0.51787 0.23550 0.51787 0.23550 0.51854 0.25506 0.51862 0.25186 0.50046 0.20593 0.50046 0.20592 0.51926 0.24914 0.51926 0.24914 0.51919 0.24806</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4092 3.9761 -0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9971</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.4588 -88.3113 -88.2899</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4836 -0.0002 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8945 -2.9579 -2.9366 -3.4836 -0.0002 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.3369 25.7424 -0.0307 -37.7798 -10.2921 -0.0056 29.3423 2.0193 -0.0136 0.0101</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4069.5796 -575.1578 -322.9053 8.7183 0.0574 -12.3792 0.0387 0.0791 0.0677 -891.2279 -827.7047 -172.8592 -0.0067 0.0150 -5.9256</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="N"
                                 id="a1"
                                 x3="-0.535236"
                                 y3="0.969043"
                                 z3="-0.001055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.501094"
                                 y3="-1.318837"
                                 z3="0.002671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.030668"
                                 y3="2.273859"
                                 z3="-0.002843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.888013"
                                 y3="0.569443"
                                 z3="-0.000545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.256391"
                                 y3="-0.209371"
                                 z3="0.000544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.844589"
                                 y3="-0.862731"
                                 z3="0.001816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.741759"
                                 y3="-0.161475"
                                 z3="0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.092194"
                                 y3="1.299083"
                                 z3="-0.001758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.049266"
                                 y3="-1.600582"
                                 z3="0.002963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.457664"
                                 y3="-0.144085"
                                 z3="-1.222261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.457884"
                                 y3="-0.149874"
                                 z3="1.223014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.285865"
                                 y3="0.543252"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.264348"
                                 y3="-0.88249"
                                 z3="0.001745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.869857"
                                 y3="-0.11087"
                                 z3="-1.222576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.870084"
                                 y3="-0.116626"
                                 z3="1.223223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.579559"
                                 y3="-0.094533"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.111561"
                                 y3="2.394331"
                                 z3="-0.003508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.026857"
                                 y3="-2.69469"
                                 z3="0.00476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.908367"
                                 y3="-0.168617"
                                 z3="-2.16994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.908717"
                                 y3="-0.178933"
                                 z3="2.170636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.250232"
                                 y3="1.063509"
                                 z3="-0.001427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.213615"
                                 y3="-1.429211"
                                 z3="0.002615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.186699"
                                 y3="2.79159"
                                 z3="0.865067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.186857"
                                 y3="2.789231"
                                 z3="-0.872121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.413891"
                                 y3="-0.102439"
                                 z3="-2.173578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.414289"
                                 y3="-0.112663"
                                 z3="2.174155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.675136"
                                 y3="-0.070812"
                                 z3="0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15919999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(6,7)/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/rA:27NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1s2;s2s4;s5;s4;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.288138 0.000000 1.398977 3.623368 0.000000 1.410562 2.342895 2.520867 0.000000 1.419625 1.343392 2.499770 2.281451 0.000000 2.251624 1.418807 3.623331 1.432834 2.200227 0.000000 2.542199 2.523862 3.012036 3.702632 1.486139 3.654265 0.000000 2.578171 3.683385 3.212963 1.407988 3.672664 2.495991 5.049786 0.000000 3.594904 2.563701 4.911544 2.461205 3.586481 1.412683 5.002495 2.899987 0.000000 3.418750 3.410975 3.677667 4.570188 2.518952 4.530364 1.416951 5.862874 5.826563 0.000000 3.421854 3.407529 3.683761 4.571797 2.518837 4.528881 1.416943 5.865399 5.824241 2.445282 0.000000 3.774720 4.218042 4.593659 2.397995 4.604186 2.817201 6.068680 1.412844 2.474917 6.887680 6.888812 0.000000 4.163467 3.788467 5.280777 2.784795 4.570577 2.419839 6.049230 2.476533 1.411411 6.872327 6.871435 1.425906 0.000000 4.697144 4.697406 4.731678 5.925305 3.816131 5.892310 2.455007 7.207532 7.182997 1.412583 2.824199 8.272663 8.261939 0.000000 4.699401 4.694917 4.736404 5.926548 3.816060 5.891179 2.455005 7.209585 7.181125 2.824195 1.412591 8.273609 8.261206 2.445806 0.000000 5.224205 5.226084 5.183000 6.501565 4.324692 6.469915 2.838590 7.797305 7.776063 2.449400 2.449405 8.888335 8.878939 1.413996 1.413991 0.000000 2.944300 4.538964 3.083248 2.197111 4.257039 3.494810 5.485150 1.095420 3.995404 6.240608 6.244682 2.192142 3.473686 7.516805 7.520182 8.083798 0.000000 4.430705 2.876187 5.802041 3.457102 4.117832 2.180330 5.399712 3.994312 1.094338 6.171801 6.167869 3.474104 2.194416 7.466400 7.463166 8.038556 5.089732 0.000000 3.459700 3.442201 3.797612 4.434355 2.727945 4.391241 2.176748 5.644534 5.599121 1.095638 3.437216 6.601622 6.582418 2.179053 3.919769 3.442487 6.038361 5.955400 0.000000 3.465111 3.436079 3.808072 4.437257 2.727710 4.388469 2.176707 5.649154 5.594773 3.437195 1.095635 6.603676 6.580715 3.919769 2.179090 3.442507 6.045807 5.948103 4.340587 0.000000 4.715943 5.313183 5.358059 3.398327 5.651825 3.912648 7.098488 2.170858 3.455670 7.896859 7.898519 1.095752 2.181488 9.276119 9.277535 9.897770 2.518929 4.366634 7.580641 7.583671 0.000000 5.257268 4.713814 6.369906 3.879982 5.604372 3.416319 7.069964 3.456014 2.171123 7.874033 7.872609 2.179758 1.095451 9.260053 9.258852 9.883705 4.363272 2.526530 7.551935 7.549246 2.492992 0.000000 2.047760 4.211672 1.022574 2.929452 3.154282 4.104615 3.631415 3.379477 5.313068 4.468533 3.971669 4.754735 5.556204 5.407233 5.004346 5.638682 3.076858 6.237458 4.728994 3.862549 5.420004 6.620338 0.000000 2.047732 4.211915 1.022569 2.929340 3.154303 4.104713 3.631465 3.379209 5.313155 3.964900 4.474660 4.754564 5.556177 4.999033 5.412323 5.638789 3.076415 6.237620 3.850085 4.739177 5.419778 6.620326 1.737190 0.000000 5.510153 5.511148 5.487530 6.699812 4.692872 6.669255 3.445287 7.938664 7.917100 2.175675 3.919828 8.990251 8.980664 1.095650 3.440085 2.180201 8.220431 8.174940 2.506400 5.015370 9.973613 9.959167 6.226893 5.587703 0.000000 5.513567 5.507375 5.494766 6.701761 4.692766 6.667474 3.445282 7.941972 7.914078 3.919823 2.175678 8.991793 8.979462 3.440086 1.095649 2.180198 8.225914 8.169687 5.015370 2.506451 9.975947 9.957180 5.596203 6.234688 4.347745 0.000000 6.296826 6.301062 6.168768 7.590200 5.420516 7.561310 3.934422 8.873708 8.857505 3.442681 3.442686 9.979910 9.972570 2.180818 2.180814 1.095834 9.125952 9.088973 4.348319 4.348348 10.984096 10.973156 6.580452 6.580567 2.513426 2.513425 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6175915 0.2815562 0.2628399</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= 177 177 177 177 177 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="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= 7021 NPrTT= 36415 LenC2= 6372 LenP2D= 21578.</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= 182 RedAO= T EigKep= 7.09D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 177 177 177 177 177 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">-665.059733102910</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.045852332676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013880770234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.249754209073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203901876397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.271105892517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021351683445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.313360406264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042254513747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316684180060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003323773795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316893632872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209452812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316924736524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031103652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316927916880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003180357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316832679962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095236919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316833092984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316833051620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316833204378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316833218477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316833219519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316833219648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316833219661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.316833219663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-665.316833220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.624687741116e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.506603443495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.199118623988e+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=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   939524096 MDV=   800734406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734406 LenY=   800700841</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=  16653 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">-1.60990434e-01 1.56433571e+00 -3.32181485e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001154345 -0.019440032 0.000029137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004189400 -0.005919358 0.000006208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008468173 0.012576629 -0.000016281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007317575 -0.006180853 -0.000011788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020388164 0.004612423 -0.000011447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008862312 0.009475768 -0.000004252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010844971 0.000766352 0.000003677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016469040 0.009422652 -0.000000964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015271065 -0.009540955 0.000004381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001938006 0.000245203 -0.004327279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001940091 0.000241356 0.004325867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016257101 -0.006010514 0.000003512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016601014 0.004662448 -0.000001346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004951994 -0.000005002 -0.009372103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004955550 -0.000003989 0.009369566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010418643 0.000299745 0.000001022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001528686 0.008619704 -0.000003442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268817 -0.003694256 0.000000612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360940 -0.000245802 -0.003094890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360651 -0.000245152 0.003094821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003386456 0.002467663 -0.000000619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003524558 -0.002269238 0.000000574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004349045 0.000093157 0.006579638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004354289 0.000096283 -0.006574508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002528646 -0.000034690 -0.003995137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002529061 -0.000034020 0.003995345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004825352 0.000044477 -0.000000305</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020388164</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006559974</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">-665.321869368200</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321926601345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057233145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321921565048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005036297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321929883016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008317969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321861713134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068169882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321861813386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321861991608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321862207253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321862218682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321862219085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321862219312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321862219315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-665.321862219</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.619991803961e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.495841007095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194058664082e+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=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   939524096 MDV=   800734406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734406 LenY=   800700841</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=  16653 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="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-14.081685 -14.037097 -13.985706 -9.966124 -9.941021 -9.925661 -9.921975 -9.913887 -9.909328 -9.909288 -9.909245 -9.908422 -9.908371 -9.907500 -9.903551 -9.902408 -0.959752 -0.865459 -0.782520 -0.767073 -0.741666 -0.700609 -0.676547 -0.671552 -0.656084 -0.581728 -0.554893 -0.548099 -0.541963 -0.524181 -0.495138 -0.493405 -0.470101 -0.451374 -0.424541 -0.409847 -0.400538 -0.396554 -0.391438 -0.376968 -0.373290 -0.371190 -0.329767 -0.320395 -0.316185 -0.308958 -0.308393 -0.295187 -0.267007 -0.237931 -0.227862 -0.227633 -0.207259 -0.205042 -0.201232 -0.051827 -0.043332 -0.038934 -0.018930 0.008175 0.033048 0.084446 0.091097 0.102099 0.112330 0.112747 0.128871 0.132650 0.133031 0.135190 0.139530 0.141166 0.154186 0.156586 0.178082 0.183776 0.198316 0.210504 0.212602 0.227054 0.231792 0.250299 0.257466 0.258120 0.275527 0.276728 0.280224 0.286478 0.300793 0.310527 0.314258 0.328528 0.335348 0.335669 0.348344 0.356348 0.362585 0.366022 0.366351 0.376518 0.378691 0.380850 0.383571 0.393488 0.400204 0.405533 0.407430 0.415355 0.420367 0.428832 0.438918 0.444745 0.456819 0.466857 0.467079 0.488358 0.492697 0.515372 0.526230 0.545753 0.562878 0.598420 0.601171 0.606333 0.611000 0.618248 0.625791 0.628402 0.630178 0.660974 0.667482 0.673871 0.698511 0.712078 0.728994 0.731494 0.763319 0.818563 0.888071 0.907744 0.912782 0.915319 0.934751 0.938506 0.947943 0.952413 0.965570 1.010159 1.031386 1.045551 1.057001 1.080290 1.116285 1.126615 1.150388 1.160622 1.174230 1.190368 1.244989 1.276348 1.319863 1.328654 1.449057 1.465251 1.488595 1.497670 22.280759 22.380712 22.529254 22.541115 22.551724 22.577921 22.611632 22.649973 22.660740 22.672370 22.683989 22.774660 22.776942 31.397026 31.488499 31.569587</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">22.046294 22.050194 22.046573 15.953720 15.952776 15.953059 15.953849 15.955381 15.956377 15.953688 15.955280 15.956052 15.956171 15.956668 15.954855 15.956584 1.892179 1.906155 1.509542 1.578449 2.039828 1.613589 1.609758 1.691697 1.738858 1.571769 1.661779 1.447933 1.573794 1.630721 1.320362 1.376202 1.179173 1.477833 1.371510 1.323631 1.444996 1.348273 1.245041 1.203482 1.201552 1.469952 1.199683 1.216527 1.401228 1.481532 1.263294 1.223408 1.408003 1.785177 1.228018 1.135450 1.327611 1.906851 1.437231 1.560475 1.477474 1.376905 1.575937 1.871039 1.477434 1.667587 1.678333 1.483789 1.743380 1.627712 1.167665 1.479903 1.177264 1.195979 1.355591 1.152795 1.267546 1.325957 1.463594 1.673798 1.922579 0.812538 1.666794 1.079693 1.458483 1.097151 1.307029 1.168897 1.599176 1.261039 1.881238 1.390946 1.222813 1.630346 1.561137 1.335342 1.355820 2.049713 1.208258 2.072582 1.529165 1.688231 1.643519 2.305021 1.504510 2.000040 1.425097 1.826428 2.007764 1.710574 1.506233 1.832014 2.169119 2.088522 2.077289 2.306714 1.977893 2.063911 1.841467 1.578216 2.190672 2.216169 3.035893 1.930086 2.221036 2.205028 1.751410 2.340345 1.870363 2.632333 2.384861 2.144269 2.945960 2.190004 1.945312 2.482698 2.588016 2.606538 2.595720 2.315429 2.287172 2.602293 3.043157 2.970970 2.925182 2.951501 2.879118 3.053949 2.712932 2.908865 2.856547 2.925121 2.856952 3.075427 2.719719 2.966146 2.669441 2.862162 2.603928 2.524746 2.964167 2.602451 2.741332 2.826372 2.674978 3.211537 3.046283 3.910394 3.510464 3.658938 57.409213 57.407848 57.412011 57.410078 57.406391 57.404145 57.401608 57.396171 57.393498 57.395744 57.393583 57.382283 57.381709 80.081426 80.061779 80.067988</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.619991803961D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1067S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 12:22:18 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.282640 -0.046796 -0.491092 0.301107 0.035168 0.020548 0.402734 -0.392415 -0.341979 -0.403117 -0.403107 -0.212148 -0.229370 -0.219405 -0.219409 -0.237964 0.233790 0.253715 0.246633 0.246636 0.226400 0.229518 0.293619 0.293620 0.231601 0.231602 0.232749</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.92566 -9.92197 -9.91389 -9.90933 -9.90929 -9.90925 -9.90842 -9.90837 -9.90750 -9.90355 -9.90241 -0.95975 -0.86546 -0.78252 -0.76707 -0.74167 -0.70061 -0.67655 -0.67155 -0.65608 -0.58173 -0.55489 -0.54810 -0.54196 -0.52418 -0.49514 -0.49340 -0.47010 -0.45137 -0.42454 -0.40985 -0.40054 -0.39655 -0.39144 -0.37697 -0.37329 -0.37119 -0.32977 -0.32040 -0.31618 -0.30896 -0.30839 -0.29519 -0.26701 -0.23793 -0.22786 -0.22763 -0.20726 -0.20504 -0.20123</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">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">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <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="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|18  H  1S|2S|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="182">1.15920 0.83103 0.82687 0.70401 0.97423 0.90785 1.18297 0.11843 0.10219 0.43396 1.15984 0.83021 0.89068 0.77361 0.91343 1.10504 0.88087 -0.03925 0.24135 0.29340 1.15920 0.83134 0.83043 0.73835 1.26687 0.83919 0.98211 0.56883 0.14160 0.18371 1.17431 0.81394 0.76030 0.28891 0.84434 0.92650 0.83328 -0.10385 -0.06183 0.21394 1.17441 0.81390 0.77432 0.37332 0.92154 0.81200 0.81336 -0.10213 0.13339 0.25951 1.17433 0.81397 0.76172 0.38527 0.88573 0.89456 0.82255 -0.07870 0.08705 0.22515 1.17432 0.81389 0.75497 0.43033 0.89037 0.79450 0.92595 -0.13164 0.18891 -0.23396 1.17433 0.81413 0.74534 0.53306 0.89933 0.93621 0.79447 0.04574 0.18294 0.26494 1.17438 0.81407 0.75209 0.55980 0.90908 0.94825 0.75642 0.01370 0.17693 0.23780 1.17441 0.81399 0.75508 0.55823 0.92213 0.75304 0.92963 0.07721 0.24345 0.16814 1.17441 0.81399 0.75509 0.55831 0.92213 0.75302 0.92965 0.07716 0.24336 0.16827 1.17442 0.81417 0.75487 0.52600 0.92450 0.91198 0.76269 0.09314 -0.00139 0.25270 1.17441 0.81418 0.75329 0.52410 0.92882 0.90780 0.76903 0.11127 -0.00845 0.25811 1.17442 0.81416 0.75610 0.51279 0.91774 0.75427 0.93231 0.01529 0.24509 0.09532 1.17442 0.81416 0.75610 0.51279 0.91775 0.75426 0.93231 0.01530 0.24508 0.09529 1.17443 0.81417 0.75653 0.52930 0.93910 0.75017 0.91043 0.14617 0.24454 -0.02982 0.51384 0.25305 0.51270 0.23862 0.51529 0.24361 0.51527 0.24344 0.51581 0.26140 0.51575 0.25878 0.49529 0.19647 0.49531 0.19652 0.51599 0.25641 0.51598 0.25640 0.51589 0.25467</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">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.240743 -0.049181 -0.541631 0.310171 0.026390 0.028377 0.392371 -0.390482 -0.342526 -0.395308 -0.395381 -0.213073 -0.232540 -0.217484 -0.217444 -0.235034 0.233115 0.248680 0.241106 0.241288 0.222793 0.225464 0.308234 0.308174 0.227600 0.227615 0.229449</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">9.13427045e-03 1.63120411e+00 -2.25381899e-03</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">0.0232 4.1461 -0.0057</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1462</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.9560 -88.1797 -88.1653</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1912 0.0048 -0.0342</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4777 -2.7460 -2.7316 -2.1912 0.0048 -0.0342</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.4171 28.1766 -0.0986 -33.6449 -9.8280 -0.0043 31.2994 3.3795 -0.0442 -0.0193</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4123.9738 -571.5831 -326.5436 2.8807 0.0918 -7.9903 0.6723 0.1264 0.5713 -904.1574 -841.5876 -171.3878 -0.2067 0.0314 -8.1315</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">-665.3218622</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.425E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.043E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0725196,-2.0416172,-2.0309024,-1.6291383,0.0035725,-0.0254215</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0091343 1.6312041 -0.0022538</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.53523585"
                        y3="0.96904287"
                        z3="-0.00105502">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000304655 0.000157746 -0.000056867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000092853 0.000270277 -0.000026889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008959 -0.000093283 -0.000010333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000270268 -0.000113370 0.000014002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000116723 -0.000533250 0.000059298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000167031 0.000048747 0.000013933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005156 0.000087127 -0.000001288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000256408 -0.000053022 0.000002685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000201123 0.000029647 0.000003685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006199 0.000019163 0.000006710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006524 -0.000019396 0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000101919 0.000217438 0.000000331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000073079 -0.000201359 0.000001125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006047 -0.000000115 -0.000024392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008828 -0.000000288 0.000021884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002097 0.000000039 0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000045419 0.000028544 -0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000070463 -0.000002123 -0.000000191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015217 -0.000000351 -0.000002233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017389 -0.000001190 -0.000001272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000036551 -0.000036037 -0.000001498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000029502 0.000053002 -0.000001166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000020420 0.000068420 -0.000021949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000020824 0.000076865 0.000023368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012647 -0.000000928 0.000003014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012584 0.000000163 -0.000002893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000016428 -0.000002465 -0.000000103</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.50109357"
                        y3="-1.31883718"
                        z3="0.00267133"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.03066831"
                        y3="2.27385927"
                        z3="-0.00284256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.88801258"
                        y3="0.56944269"
                        z3="-0.00054512"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.25639123"
                        y3="-0.20937108"
                        z3="0.00054411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.84458921"
                        y3="-0.86273107"
                        z3="0.00181636"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.74175856"
                        y3="-0.16147504"
                        z3="0.00041077"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.09219438"
                        y3="1.2990828"
                        z3="-0.00175776"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.04926636"
                        y3="-1.60058212"
                        z3="0.00296297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.457664"
                        y3="-0.14408538"
                        z3="-1.2222613"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4578836"
                        y3="-0.14987402"
                        z3="1.22301378"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.28586461"
                        y3="0.54325243"
                        z3="-0.00057183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.26434788"
                        y3="-0.88248959"
                        z3="0.00174457"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86985653"
                        y3="-0.11087025"
                        z3="-1.22257631"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87008352"
                        y3="-0.11662607"
                        z3="1.2232227"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.57955871"
                        y3="-0.09453343"
                        z3="0.00030538"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.1115615"
                        y3="2.39433065"
                        z3="-0.00350819"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.02685684"
                        y3="-2.6946895"
                        z3="0.00476"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.90836679"
                        y3="-0.16861656"
                        z3="-2.16993953"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.90871684"
                        y3="-0.17893337"
                        z3="2.17063553"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.25023234"
                        y3="1.06350895"
                        z3="-0.00142717"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.21361538"
                        y3="-1.42921109"
                        z3="0.00261544"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.18669923"
                        y3="2.79158991"
                        z3="0.86506675"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.18685742"
                        y3="2.78923058"
                        z3="-0.87212142"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.41389076"
                        y3="-0.10243889"
                        z3="-2.17357794"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41428913"
                        y3="-0.11266335"
                        z3="2.17415484"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.67513579"
                        y3="-0.07081215"
                        z3="0.00025964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15919999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11N3/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(6,7)/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/rA:27NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1s2;s2s4;s5;s4;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s3;s3;s14;s15;s16;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239697</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-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(C13H11N3)]</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">#pfreq=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="N"
                        id="a1"
                        x3="-0.53524"
                        y3="0.96904"
                        z3="-0.00106"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.50109"
                        y3="-1.31884"
                        z3="0.00267"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.03067"
                        y3="2.27386"
                        z3="-0.00284"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.88801"
                        y3="0.56944"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.25639"
                        y3="-0.20937"
                        z3="0.00054"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.84459"
                        y3="-0.86273"
                        z3="0.00182"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.74176"
                        y3="-0.16148"
                        z3="0.00041"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.09219"
                        y3="1.29908"
                        z3="-0.00176"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.04927"
                        y3="-1.60058"
                        z3="0.00296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45766"
                        y3="-0.14409"
                        z3="-1.22226"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45788"
                        y3="-0.14987"
                        z3="1.22301"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.28587"
                        y3="0.54325"
                        z3="-0.00057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.26435"
                        y3="-0.88249"
                        z3="0.00175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86986"
                        y3="-0.11087"
                        z3="-1.22258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87008"
                        y3="-0.11663"
                        z3="1.22322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.57956"
                        y3="-0.09453"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.11156"
                        y3="2.39433"
                        z3="-0.00351"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.02686"
                        y3="-2.69469"
                        z3="0.00476"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.90837"
                        y3="-0.16862"
                        z3="-2.16994"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.90872"
                        y3="-0.17893"
                        z3="2.17064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.25023"
                        y3="1.06351"
                        z3="-0.00143"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.21361"
                        y3="-1.42921"
                        z3="0.00262"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.1867"
                        y3="2.79159"
                        z3="0.86507"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.18686"
                        y3="2.78923"
                        z3="-0.87212"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.41389"
                        y3="-0.10244"
                        z3="-2.17358"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41429"
                        y3="-0.11266"
                        z3="2.17415"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.67514"
                        y3="-0.07081"
                        z3="0.00026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C13H11N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15919999999994</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/C13H11N3/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(6,7)/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/rA:27NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1s2;s2s4;s5;s4;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s3;s3;s14;s15;s16;/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-3366.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=000239697-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239697</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">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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 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">0.000532 0.000104 0.012504 0.003484</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">-1.486373e-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">974.4612754010</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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="N"
                                 id="a1"
                                 x3="-0.535236"
                                 y3="0.969043"
                                 z3="-0.001055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.501094"
                                 y3="-1.318837"
                                 z3="0.002671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.030668"
                                 y3="2.273859"
                                 z3="-0.002843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.888013"
                                 y3="0.569443"
                                 z3="-0.000545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.256391"
                                 y3="-0.209371"
                                 z3="0.000544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.844589"
                                 y3="-0.862731"
                                 z3="0.001816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.741759"
                                 y3="-0.161475"
                                 z3="0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.092194"
                                 y3="1.299083"
                                 z3="-0.001758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.049266"
                                 y3="-1.600582"
                                 z3="0.002963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.457664"
                                 y3="-0.144085"
                                 z3="-1.222261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.457884"
                                 y3="-0.149874"
                                 z3="1.223014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.285865"
                                 y3="0.543252"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.264348"
                                 y3="-0.88249"
                                 z3="0.001745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.869857"
                                 y3="-0.11087"
                                 z3="-1.222576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.870084"
                                 y3="-0.116626"
                                 z3="1.223223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.579559"
                                 y3="-0.094533"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.111561"
                                 y3="2.394331"
                                 z3="-0.003508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.026857"
                                 y3="-2.69469"
                                 z3="0.00476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.908367"
                                 y3="-0.168617"
                                 z3="-2.16994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.908717"
                                 y3="-0.178933"
                                 z3="2.170636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.250232"
                                 y3="1.063509"
                                 z3="-0.001427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.213615"
                                 y3="-1.429211"
                                 z3="0.002615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.186699"
                                 y3="2.79159"
                                 z3="0.865067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.186857"
                                 y3="2.789231"
                                 z3="-0.872121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.413891"
                                 y3="-0.102439"
                                 z3="-2.173578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.414289"
                                 y3="-0.112663"
                                 z3="2.174155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.675136"
                                 y3="-0.070812"
                                 z3="0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15919999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(6,7)/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/rA:27NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1s2;s2s4;s5;s4;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.288138 0.000000 1.398977 3.623368 0.000000 1.410562 2.342895 2.520867 0.000000 1.419625 1.343392 2.499769 2.281452 0.000000 2.251624 1.418807 3.623331 1.432834 2.200227 0.000000 2.542200 2.523862 3.012036 3.702632 1.486140 3.654265 0.000000 2.578170 3.683385 3.212963 1.407987 3.672664 2.495991 5.049786 0.000000 3.594904 2.563701 4.911544 2.461205 3.586480 1.412683 5.002495 2.899987 0.000000 3.418750 3.410975 3.677666 4.570188 2.518952 4.530364 1.416951 5.862873 5.826563 0.000000 3.421854 3.407530 3.683761 4.571798 2.518838 4.528881 1.416943 5.865399 5.824241 2.445282 0.000000 3.774721 4.218042 4.593659 2.397995 4.604186 2.817201 6.068681 1.412845 2.474917 6.887680 6.888812 0.000000 4.163467 3.788467 5.280777 2.784795 4.570577 2.419840 6.049230 2.476533 1.411411 6.872327 6.871436 1.425906 0.000000 4.697145 4.697406 4.731678 5.925306 3.816132 5.892311 2.455007 7.207532 7.182997 1.412584 2.824199 8.272664 8.261940 0.000000 4.699402 4.694918 4.736404 5.926549 3.816061 5.891179 2.455005 7.209586 7.181126 2.824195 1.412591 8.273610 8.261207 2.445806 0.000000 5.224206 5.226085 5.182999 6.501565 4.324693 6.469916 2.838589 7.797305 7.776063 2.449400 2.449405 8.888336 8.878940 1.413995 1.413991 0.000000 2.944300 4.538964 3.083248 2.197111 4.257039 3.494810 5.485150 1.095421 3.995404 6.240607 6.244682 2.192143 3.473687 7.516805 7.520182 8.083798 0.000000 4.430705 2.876188 5.802041 3.457103 4.117833 2.180330 5.399713 3.994313 1.094339 6.171802 6.167870 3.474104 2.194416 7.466401 7.463167 8.038557 5.089733 0.000000 3.459701 3.442201 3.797612 4.434355 2.727945 4.391241 2.176748 5.644534 5.599121 1.095639 3.437216 6.601623 6.582419 2.179054 3.919769 3.442487 6.038361 5.955401 0.000000 3.465111 3.436080 3.808072 4.437257 2.727711 4.388470 2.176708 5.649154 5.594773 3.437195 1.095635 6.603676 6.580715 3.919769 2.179090 3.442507 6.045807 5.948104 4.340588 0.000000 4.715942 5.313182 5.358059 3.398326 5.651825 3.912648 7.098488 2.170858 3.455669 7.896859 7.898519 1.095752 2.181488 9.276120 9.277535 9.897770 2.518929 4.366634 7.580641 7.583671 0.000000 5.257268 4.713813 6.369906 3.879982 5.604371 3.416319 7.069964 3.456014 2.171123 7.874033 7.872609 2.179757 1.095451 9.260053 9.258853 9.883705 4.363272 2.526530 7.551935 7.549247 2.492992 0.000000 2.047760 4.211672 1.022575 2.929452 3.154282 4.104615 3.631415 3.379477 5.313068 4.468532 3.971669 4.754736 5.556205 5.407233 5.004347 5.638682 3.076858 6.237459 4.728995 3.862549 5.420004 6.620338 0.000000 2.047732 4.211915 1.022569 2.929340 3.154303 4.104713 3.631465 3.379209 5.313155 3.964900 4.474660 4.754565 5.556178 4.999033 5.412323 5.638789 3.076415 6.237621 3.850086 4.739177 5.419778 6.620326 1.737190 0.000000 5.510153 5.511149 5.487530 6.699813 4.692872 6.669254 3.445287 7.938663 7.917100 2.175675 3.919828 8.990252 8.980665 1.095650 3.440085 2.180201 8.220431 8.174941 2.506400 5.015371 9.973613 9.959167 6.226893 5.587703 0.000000 5.513567 5.507376 5.494766 6.701761 4.692766 6.667474 3.445281 7.941971 7.914078 3.919823 2.175678 8.991793 8.979462 3.440086 1.095649 2.180199 8.225914 8.169687 5.015370 2.506451 9.975946 9.957179 5.596203 6.234688 4.347745 0.000000 6.296826 6.301063 6.168767 7.590201 5.420516 7.561310 3.934422 8.873708 8.857505 3.442681 3.442686 9.979911 9.972571 2.180817 2.180814 1.095834 9.125951 9.088973 4.348320 4.348348 10.984095 10.973156 6.580452 6.580567 2.513426 2.513425 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11N3</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="N"
                                 id="a1"
                                 x3="0.520536"
                                 y3="0.914251"
                                 z3="-0.002892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.494277"
                                 y3="-1.373726"
                                 z3="0.003899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.011475"
                                 y3="2.217315"
                                 z3="-0.007112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.874681"
                                 y3="0.519317"
                                 z3="-0.001541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.267026"
                                 y3="-0.266879"
                                 z3="0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.836192"
                                 y3="-0.912994"
                                 z3="0.002681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.752551"
                                 y3="-0.224101"
                                 z3="0.000798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.076341"
                                 y3="1.253099"
                                 z3="-0.003661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.043405"
                                 y3="-1.646687"
                                 z3="0.004947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.468552"
                                 y3="-0.203557"
                                 z3="1.223365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.46867"
                                 y3="-0.220588"
                                 z3="-1.221858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.272609"
                                 y3="0.501388"
                                 z3="-0.001351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.256005"
                                 y3="-0.924415"
                                 z3="0.002886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.880852"
                                 y3="-0.175207"
                                 z3="1.223502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.880976"
                                 y3="-0.192207"
                                 z3="-1.222245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.590564"
                                 y3="-0.166938"
                                 z3="0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.091934"
                                 y3="2.348404"
                                 z3="-0.006945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.024766"
                                 y3="-2.740863"
                                 z3="0.00818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.919206"
                                 y3="-0.22184"
                                 z3="2.171156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.919374"
                                 y3="-0.25211"
                                 z3="-2.169327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.235178"
                                 y3="1.024964"
                                 z3="-0.00287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.20715"
                                 y3="-1.46786"
                                 z3="0.004546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.16575"
                                 y3="2.731586"
                                 z3="-0.87739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.165858"
                                 y3="2.737213"
                                 z3="0.859791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.424943"
                                 y3="-0.164279"
                                 z3="2.174445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.42516"
                                 y3="-0.194491"
                                 z3="-2.173195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.686217"
                                 y3="-0.146992"
                                 z3="0.000462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15919999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(6,7)/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/rA:27NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1s2;s2s4;s5;s4;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6175915 0.2815562 0.2628399</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= 7021 NPrTT= 36415 LenC2= 6372 LenP2D= 21578.</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= 182 RedAO= T EigKep= 7.09D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 177 177 177 177 177 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">-665.080800609428</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.067703243994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013097365434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.256430678352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188727434358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.278226523908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021795845557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.318562172927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040335649019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321704774255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003142601328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321898321866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193547612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321927765190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029443323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321931156998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003391808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321862523985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068633012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321862862694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321862855837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321863003451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321863019099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321863020102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321863020191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.321863020218</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">-665.321863020231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-665.321863020</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.619991757220e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.495840964673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194058650530e+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=141854143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120460 IEndB=      120460 NGot=   939524096 MDV=   800734106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734106 LenY=   800700541</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=  16653 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= 939523640 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=141741822.</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= 16653 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= 8.32D-15 1.19D-09 XBig12= 4.75D+02 1.17D+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= 8.32D-15 1.19D-09 XBig12= 8.97D+01 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 4.16D-01 8.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 2.93D-04 1.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 7.61D-08 4.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 1.26D-11 3.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.83D-15 6.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 405 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 158.16 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">243.058 -5.892 124.151 0.025 0.108 107.284</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.762 -12.829 256.757 0.052 0.288 208.616</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">PT1423.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 12:28:20 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-14.08168 -14.03710 -13.98571 -9.96612 -9.94102 -9.92566 -9.92198 -9.91389 -9.90933 -9.90929 -9.90925 -9.90842 -9.90837 -9.90750 -9.90355 -9.90241 -0.95975 -0.86546 -0.78252 -0.76707 -0.74167 -0.70061 -0.67655 -0.67155 -0.65608 -0.58173 -0.55489 -0.54810 -0.54196 -0.52418 -0.49514 -0.49340 -0.47010 -0.45137 -0.42454 -0.40985 -0.40054 -0.39655 -0.39144 -0.37697 -0.37329 -0.37119 -0.32977 -0.32040 -0.31618 -0.30896 -0.30839 -0.29519 -0.26701 -0.23793 -0.22786 -0.22763 -0.20726 -0.20504 -0.20123</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.05183 -0.04333 -0.03893 -0.01893 0.00817 0.03305 0.08445 0.09110 0.10210 0.11233 0.11275 0.12887 0.13265 0.13303 0.13519 0.13953 0.14117 0.15419 0.15659 0.17808 0.18378 0.19832 0.21050 0.21260 0.22705 0.23179 0.25030 0.25747 0.25812 0.27553 0.27673 0.28022 0.28648 0.30079 0.31053 0.31426 0.32853 0.33535 0.33567 0.34834 0.35635 0.36258 0.36602 0.36635 0.37652 0.37869 0.38085 0.38357 0.39349 0.40020 0.40553 0.40743 0.41536 0.42037 0.42883 0.43892 0.44475 0.45682 0.46686 0.46708 0.48836 0.49270 0.51537 0.52623 0.54575 0.56288 0.59842 0.60117 0.60633 0.61100 0.61825 0.62579 0.62840 0.63018 0.66097 0.66748 0.67387 0.69851 0.71208 0.72899 0.73149 0.76332 0.81856 0.88807 0.90774 0.91278 0.91532 0.93475 0.93851 0.94794 0.95241 0.96557 1.01016 1.03139 1.04555 1.05700 1.08029 1.11629 1.12662 1.15039 1.16062 1.17423 1.19037 1.24499 1.27635 1.31986 1.32865 1.44906 1.46525 1.48860 1.49767 22.28076 22.38071 22.52925 22.54112 22.55172 22.57792 22.61163 22.64997 22.66074 22.67237 22.68399 22.77466 22.77694 31.39703 31.48850 31.56959</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">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.240730 -0.049183 -0.541630 0.310169 0.026378 0.028368 0.392376 -0.390477 -0.342526 -0.395312 -0.395378 -0.213075 -0.232539 -0.217484 -0.217445 -0.235034 0.233116 0.248680 0.241107 0.241289 0.222793 0.225464 0.308233 0.308174 0.227600 0.227616 0.229449</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">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="16">-0.240730 -0.049183 0.074778 0.310169 0.026378 0.028368 0.392376 -0.157361 -0.093846 -0.154205 -0.154089 0.009718 -0.007075 0.010116 0.010171 -0.005585</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">-1.47606720e-02 1.63114787e+00 -5.24728392e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43058213e+02 -5.89212940e+00 1.24150768e+02 2.53066174e-02 1.07670207e-01 1.07283721e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-53.2757 -11.9046 -8.5063 -6.5913 -0.0006 0.0005 0.0007 52.8511 69.6668</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">-53.2628 52.8195 69.6628 138.0080 191.8276 239.1904 248.8251 266.0308 286.5600 297.5425 380.7630 397.5576 422.8183 449.2167 469.7824 537.2991 581.2866 582.1777 611.6183 614.0900 674.5093 701.5731 712.4181 729.2918 754.2469 770.6022 781.5053 821.7063 853.0871 858.0842 883.6192 929.7170 936.8707 976.4880 977.0587 989.4780 997.2196 1004.1184 1022.5149 1070.9402 1078.3065 1099.2005 1156.7014 1171.2571 1172.9950 1188.5815 1233.8428 1233.9693 1249.0043 1296.7418 1313.5353 1372.7750 1373.3523 1401.2616 1429.6184 1433.8161 1460.3478 1467.0750 1527.5027 1587.4753 1595.5258 1622.0744 1625.5798 1649.0315 3124.4368 3127.6780 3132.0316 3140.2213 3143.1805 3152.8546 3155.3886 3166.1828 3170.1121 3465.8755 3606.0055</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.0236 5.1137 5.0089 3.6370 4.3868 3.8333 4.4305 3.2284 5.0942 1.2443 4.4689 2.8010 1.4135 3.4066 4.0233 5.6581 3.7494 6.3959 6.4536 5.2800 6.4924 1.7538 6.9483 3.6974 1.3790 3.6650 2.3994 5.8947 1.2461 1.4764 6.1489 1.5082 1.3804 1.3058 1.3905 5.9588 1.3345 2.0306 2.7490 3.3256 1.6001 2.0003 1.2020 2.3309 1.0530 1.1144 1.2049 3.8667 3.2944 1.8842 1.3465 7.4972 6.4067 4.1983 2.1996 3.2888 2.6313 3.1004 6.0328 6.0767 7.1191 7.0533 7.1117 1.1060 1.0845 1.0854 1.0879 1.0902 1.0927 1.0971 1.0953 1.1018 1.0992 1.0405 1.1057</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0067 0.0084 0.0143 0.0408 0.0951 0.1292 0.1616 0.1346 0.2465 0.0649 0.3817 0.2608 0.1489 0.4050 0.5232 0.9624 0.7464 1.2772 1.4224 1.1731 1.7403 0.5086 2.0778 1.1586 0.4622 1.2823 0.8634 2.3450 0.5343 0.6405 2.8287 0.7681 0.7139 0.7336 0.7821 3.4373 0.7819 1.2063 1.6934 2.2473 1.0962 1.4240 0.9476 1.8840 0.8537 0.9276 1.0808 3.4690 3.0280 1.8667 1.3688 8.3243 7.1195 4.8569 2.6487 3.9836 3.3062 3.9316 8.2933 9.0225 10.6778 10.9341 11.0723 1.7720 6.2377 6.2556 6.2877 6.3340 6.3606 6.4255 6.4253 6.5079 6.5086 7.3641 8.4714</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.5540 1.0118 1.7432 2.2769 0.0044 4.9652 0.1839 3.5247 3.3680 24.5223 1.2718 0.0261 216.9255 6.1915 27.8353 7.4103 0.4407 0.7803 0.1840 30.3948 0.0609 52.2425 0.7535 22.3284 96.1581 7.0756 33.5652 2.7881 0.0231 0.2475 5.0323 2.3388 3.0455 0.0614 0.0100 1.9475 0.1886 4.9154 19.8555 5.3812 8.6371 0.8945 4.4813 3.1029 0.0018 3.1482 0.1365 33.9595 29.8498 18.8635 0.3607 0.1324 8.6476 8.0140 8.4878 66.8983 39.4534 5.2934 22.8233 1.0031 2.1157 0.3316 2.2990 25.0955 0.7997 0.0723 0.8675 10.6716 21.4847 36.3008 26.8638 24.3965 23.6658 1.7084 11.0717</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.22 -0.01 0.00 -0.22 -0.01 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.21 -0.01 0.00 -0.21 -0.01 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.39 -0.01 0.00 -0.39 0.00 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.03 0.16 0.00 -0.03 0.16 0.01 0.37 -0.01 -0.01 -0.37 -0.01 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.19 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 -0.02 -0.12 0.01 0.04 0.12 -0.01 0.04 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.12 0.00 -0.11 0.13 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 0.02 -0.22 0.01 0.10 0.22 -0.01 0.10 0.00 0.00 -0.37 0.00 0.00 -0.28 -0.07 -0.02 0.12 0.07 0.02 0.12 -0.22 0.01 -0.16 0.22 -0.01 -0.16 0.00 0.00 -0.29 0.06 0.12 0.00 -0.07 0.13 0.00 0.14 0.16 0.00 0.04 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                        x3="-3.092194"
                        y3="1.299083"
                        z3="-0.001758"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.049266"
                        y3="-1.600582"
                        z3="0.002963"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.457664"
                        y3="-0.144085"
                        z3="-1.222261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.457884"
                        y3="-0.149874"
                        z3="1.223014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.285865"
                        y3="0.543252"
                        z3="-0.000572"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.264348"
                        y3="-0.88249"
                        z3="0.001745"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.869857"
                        y3="-0.11087"
                        z3="-1.222576"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.870084"
                        y3="-0.116626"
                        z3="1.223223"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.579559"
                        y3="-0.094533"
                        z3="0.000305"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.111561"
                        y3="2.394331"
                        z3="-0.003508"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.026857"
                        y3="-2.69469"
                        z3="0.00476"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.908367"
                        y3="-0.168617"
                        z3="-2.16994"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.908717"
                        y3="-0.178933"
                        z3="2.170636"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.250232"
                        y3="1.063509"
                        z3="-0.001427"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.213615"
                        y3="-1.429211"
                        z3="0.002615"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.186699"
                        y3="2.79159"
                        z3="0.865067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.186857"
                        y3="2.789231"
                        z3="-0.872121"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.413891"
                        y3="-0.102439"
                        z3="-2.173578"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.414289"
                        y3="-0.112663"
                        z3="2.174155"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.675136"
                        y3="-0.070812"
                        z3="0.00026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15919999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11N3/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,7,6,4,5,3,2,1/E:(2,3)(6,7)/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/rA:27NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1s2;s2s4;s5;s4;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
