<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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="1.40077"
                        y3="1.18116"
                        z3="-0.00036"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.4777"
                        y3="-1.11005"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.06188"
                        y3="0.73962"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.12659"
                        y3="-0.69606"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.16808"
                        y3="1.4326"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.06177"
                        y3="-1.46538"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.21647"
                        y3="0.01211"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.31519"
                        y3="0.64727"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.26389"
                        y3="-0.7667"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.24301"
                        y3="2.92258"
                        z3="-0.00049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.01439"
                        y3="-2.95409"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.69112"
                        y3="0.10114"
                        z3="-0.00056"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.70233"
                        y3="2.13457"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.29349"
                        y3="1.12654"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.20377"
                        y3="-1.31632"
                        z3="-0.00047"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.26071"
                        y3="3.40609"
                        z3="0.00514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.77832"
                        y3="3.29048"
                        z3="-0.88878"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.78816"
                        y3="3.29042"
                        z3="0.88181"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.02288"
                        y3="-3.32938"
                        z3="-0.00118"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.50741"
                        y3="-3.37237"
                        z3="0.88763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.50907"
                        y3="-3.37255"
                        z3="-0.88718"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.13877"
                        y3="-0.91071"
                        z3="0.00235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.07393"
                        y3="0.6162"
                        z3="-0.89393"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.07413"
                        y3="0.62153"
                        z3="0.88961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C10H12N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H12N2/c1-6-4-5-7(2)10-9(6)11-8(3)12-10/h4-5,11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s6s8;s5;s6;s7;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-32042.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=000260715.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 7 13 4 7 4 5 6 8 10 9 11 12 9 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4098 1.4255 1.0 1.4131 1.3435 1.4371 1.4117 1.4156 1.3902 1.4919 1.3904 1.4895 1.4773 1.4149 1.0894 1.0888 1.0949 1.1004 1.1004 1.1031 1.0984 1.0984 1.1065 1.1 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 3 7 4 1 1 4 2 2 3 3 3 8 4 4 9 1 1 2 5 5 9 6 6 8 5 5 5 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 13 13 7 4 5 5 3 6 6 8 10 10 9 11 11 2 12 12 9 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">106.6532 125.8036 127.5432 106.3231 105.6712 132.3507 121.978 109.6159 130.0464 120.3376 116.2064 122.2762 121.5174 116.9166 121.0949 121.9885 111.7365 121.4497 126.8137 122.318 119.5038 118.1782 122.2434 119.5167 118.24 113.329 111.0039 111.0164 107.0341 107.0211 107.1247 111.7139 111.4921 111.4962 107.0483 107.0521 107.7881 110.4099 112.07 112.0836 106.8303 106.8369 108.3341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 7 13 13 3 3 13 13 7 7 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 10 10 3 3 3 8 8 8 4 4 11 11 4 4 4 9 9 9 1 1 1 2 2 2 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">3 3 3 3 7 7 7 7 4 4 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">4 5 4 5 2 12 2 12 3 6 1 12 2 6 2 6 8 10 8 10 9 11 9 11 9 14 9 14 16 17 18 16 17 18 8 15 8 15 19 20 21 19 20 21 22 23 24 22 23 24 6 15 6 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-0.0029 -179.9981 -179.9933 0.0114 0.0027 179.9924 179.9929 -0.0174 -0.0006 179.9938 -0.0012 -179.9903 0.0022 -179.9928 179.9981 0.0031 179.9894 0.0021 -0.0052 -179.9925 -179.9938 0.0071 0.0001 -179.9989 0.0045 -179.9968 179.9919 -0.0094 -0.3269 120.1579 -120.8038 179.6865 -59.8287 59.2096 -0.0008 -179.9999 179.9982 -0.0009 -0.0549 119.6778 -119.7952 179.9461 -60.3212 60.2058 179.8436 -61.1949 60.8648 -0.1683 118.7932 -119.1471 -0.0016 179.9975 179.9997 -0.0012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4435 LenP2D= 15535.</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= 144 RedAO= T EigKep= 3.75D-04 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 4 out of a maximum of 132</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="66">0.00869 0.00905 0.01066 0.01375 0.01458 0.01520 0.01550 0.01624 0.01731 0.01739 0.01881 0.01995 0.02026 0.02070 0.02132 0.07092 0.07247 0.07269 0.07327 0.07364 0.07629 0.12998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16046 0.16745 0.21341 0.22552 0.24440 0.24558 0.25000 0.25000 0.25080 0.26150 0.32770 0.33160 0.33372 0.33581 0.33634 0.33674 0.33686 0.33813 0.33864 0.34009 0.34275 0.34775 0.34897 0.34991 0.35653 0.38256 0.41056 0.41567 0.42006 0.42871 0.44191 0.46171 0.46595 0.47866 0.53412</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.18620702D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00077287 0.00000057</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.65798 2.65743 1.92393 2.67978 2.53707 2.71667 2.67014 2.67868 2.67566 2.87213 2.67442 2.86459 2.83217 2.68670 2.07398 2.07301 2.08808 2.09013 2.09002 2.08193 2.09074 2.09073 2.07907 2.09080 2.09077 1.88486 2.20652 2.19180 1.84170 1.82146 2.30906 2.15266 1.92417 2.24707 2.11194 2.00230 2.15198 2.12891 2.02206 2.11371 2.14742 1.95259 2.13616 2.19444 2.14088 2.06821 2.07409 2.13653 2.07313 2.07353 1.96316 1.94178 1.94161 1.87093 1.87079 1.87096 1.92323 1.94241 1.94244 1.89165 1.89177 1.87040 1.89540 1.95172 1.95177 1.89116 1.89128 1.88077 -0.00007 3.14156 3.14144 -0.00012 -0.00005 3.14136 -3.14155 -0.00015 -0.00019 3.14147 0.00014 -3.14126 0.00016 -3.14149 -3.14147 0.00007 3.14147 0.00030 -0.00008 -3.14126 3.14156 0.00004 0.00003 -3.14149 0.00000 3.14150 3.14118 -0.00050 -0.00855 2.09081 -2.10761 3.13349 -1.05033 1.03444 -0.00012 -3.14156 3.14140 -0.00005 -0.00109 2.09791 -2.10026 3.14058 -1.04360 1.04142 3.13925 -1.05797 1.05310 -0.00255 2.08342 -2.08870 0.00011 3.14155 -3.14140 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">0.00018 -0.00010 -0.00007 0.00007 0.00025 0.00006 -0.00009 0.00006 0.00002 -0.00001 -0.00010 -0.00001 -0.00006 -0.00001 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00008 -0.00001 0.00009 -0.00001 0.00010 -0.00004 -0.00006 -0.00007 0.00009 -0.00001 0.00006 0.00004 -0.00009 0.00005 0.00005 -0.00010 0.00007 0.00016 -0.00023 0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00004 0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00009 0.00003 0.00003 -0.00007 -0.00007 -0.00001 -0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">0.00010 -0.00015 -0.00009 0.00014 0.00010 0.00004 -0.00008 -0.00009 0.00003 -0.00002 0.00004 0.00004 0.00010 -0.00017 -0.00002 -0.00003 -0.00007 -0.00007 -0.00007 -0.00004 -0.00007 -0.00007 -0.00003 -0.00004 -0.00004 0.00010 0.00003 -0.00013 -0.00013 -0.00013 0.00008 0.00005 0.00010 -0.00006 -0.00004 -0.00004 0.00014 -0.00010 -0.00001 -0.00004 0.00005 0.00006 0.00026 -0.00032 0.00000 -0.00010 0.00010 0.00004 -0.00008 0.00004 -0.00003 -0.00005 -0.00005 0.00004 0.00004 0.00007 -0.00002 -0.00008 -0.00008 0.00010 0.00010 -0.00001 -0.00013 -0.00005 -0.00006 0.00012 0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00010 -0.00008 -0.00009 -0.00009 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00000 0.00006 -0.00007 0.00001 0.00005 -0.00003 0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00039 -0.00031 -0.00007 0.00012 0.00047 0.00015 -0.00021 0.00018 0.00010 -0.00003 -0.00019 -0.00003 -0.00018 0.00000 -0.00008 0.00000 -0.00011 -0.00003 -0.00005 -0.00003 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 -0.00044 -0.00009 0.00052 0.00002 0.00049 -0.00022 -0.00026 -0.00038 0.00037 0.00001 0.00023 0.00012 -0.00035 0.00019 0.00022 -0.00041 0.00031 0.00060 -0.00091 0.00004 -0.00018 0.00014 -0.00021 -0.00006 0.00027 0.00059 -0.00003 -0.00005 -0.00018 -0.00020 -0.00016 0.00038 0.00023 0.00023 -0.00049 -0.00049 0.00010 -0.00058 0.00044 0.00046 -0.00024 -0.00024 0.00012 -0.00006 -0.00011 0.00001 -0.00004 0.00027 0.00011 0.00021 0.00005 0.00033 0.00018 -0.00036 -0.00020 -0.00016 -0.00003 -0.00012 0.00001 0.00005 0.00009 -0.00001 0.00004 0.00016 0.00012 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 -0.00006 -0.00126 -0.00111 -0.00137 -0.00122 -0.00106 -0.00133 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00023 0.00019 -0.00005 -0.00027 0.00016 0.00023 -0.00018 0.00062 0.00004 -0.00036 0.00044 0.00002 0.00002 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">0.00049 -0.00046 -0.00016 0.00026 0.00057 0.00019 -0.00030 0.00008 0.00013 -0.00004 -0.00015 0.00001 -0.00008 -0.00017 -0.00010 -0.00003 -0.00017 -0.00010 -0.00011 -0.00007 -0.00010 -0.00010 -0.00003 -0.00007 -0.00007 -0.00034 -0.00005 0.00039 -0.00010 0.00036 -0.00014 -0.00022 -0.00029 0.00031 -0.00003 0.00020 0.00026 -0.00046 0.00018 0.00018 -0.00036 0.00037 0.00086 -0.00123 0.00004 -0.00028 0.00024 -0.00017 -0.00014 0.00031 0.00056 -0.00008 -0.00011 -0.00014 -0.00017 -0.00010 0.00037 0.00014 0.00015 -0.00039 -0.00039 0.00008 -0.00071 0.00039 0.00041 -0.00012 -0.00012 0.00013 -0.00006 -0.00010 0.00000 -0.00005 0.00026 0.00011 0.00021 0.00005 0.00031 0.00017 -0.00035 -0.00019 -0.00015 -0.00003 -0.00011 0.00001 0.00005 0.00009 -0.00001 0.00004 0.00015 0.00012 0.00000 -0.00003 -0.00001 -0.00002 -0.00006 -0.00006 -0.00136 -0.00121 -0.00145 -0.00131 -0.00116 -0.00140 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00017 0.00013 -0.00005 -0.00021 0.00009 0.00023 -0.00013 0.00059 0.00006 -0.00031 0.00042 0.00002 0.00002 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.65848 2.65697 1.92377 2.68004 2.53763 2.71686 2.66984 2.67877 2.67579 2.87209 2.67427 2.86461 2.83209 2.68653 2.07388 2.07298 2.08791 2.09004 2.08991 2.08186 2.09065 2.09063 2.07904 2.09073 2.09070 1.88452 2.20647 2.19220 1.84159 1.82183 2.30892 2.15244 1.92389 2.24739 2.11191 2.00250 2.15224 2.12845 2.02224 2.11390 2.14705 1.95296 2.13702 2.19321 2.14093 2.06792 2.07433 2.13635 2.07299 2.07384 1.96373 1.94170 1.94151 1.87078 1.87062 1.87086 1.92359 1.94255 1.94258 1.89126 1.89138 1.87048 1.89469 1.95210 1.95218 1.89105 1.89116 1.88089 -0.00012 3.14145 3.14144 -0.00017 0.00021 3.14147 -3.14135 -0.00009 0.00012 -3.14155 -0.00021 -3.14145 0.00000 -3.14152 -3.14158 0.00009 3.14152 0.00039 -0.00009 -3.14122 -3.14148 0.00016 0.00003 -3.14152 -0.00001 3.14149 3.14112 -0.00057 -0.00990 2.08961 -2.10906 3.13219 -1.05149 1.03303 -0.00013 -3.14157 3.14142 -0.00003 -0.00111 2.09773 -2.10013 3.14053 -1.04381 1.04151 3.13949 -1.05810 1.05370 -0.00249 2.08311 -2.08828 0.00013 3.14157 -3.14137 0.00007</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">0.000248 0.000055 0.003455 0.000773</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">-7.777973e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 7 13 4 7 4 5 6 8 10 9 11 12 9 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4065 1.4062 1.0181 1.4181 1.3426 1.4376 1.413 1.4175 1.4159 1.5199 1.4152 1.5159 1.4987 1.4217 1.0975 1.097 1.105 1.1061 1.106 1.1017 1.1064 1.1064 1.1002 1.1064 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 3 7 4 1 1 4 2 2 3 3 3 8 4 4 9 1 1 2 5 5 9 6 6 8 5 5 5 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 13 13 7 4 5 5 3 6 6 8 10 10 9 11 11 2 12 12 9 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">107.9945 126.4245 125.581 105.5214 104.3622 132.2994 123.3384 110.2469 128.7477 121.0055 114.7233 123.2992 121.9775 115.8553 121.1068 123.0379 111.875 122.3929 125.7321 122.6636 118.4996 118.8368 122.414 118.7816 118.8045 112.481 111.256 111.2463 107.1962 107.1881 107.198 110.1928 111.2918 111.2935 108.3837 108.3902 107.1658 108.5982 111.8251 111.8283 108.3557 108.3624 107.76</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">7 7 13 13 3 3 13 13 7 7 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 10 10 3 3 3 8 8 8 4 4 11 11 4 4 4 9 9 9 1 1 1 2 2 2 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">3 3 3 3 7 7 7 7 4 4 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">4 5 4 5 2 12 2 12 3 6 1 12 2 6 2 6 8 10 8 10 9 11 9 11 9 14 9 14 16 17 18 16 17 18 8 15 8 15 19 20 21 19 20 21 22 23 24 22 23 24 6 15 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-0.0039 179.998 179.9911 -0.007 -0.0028 179.9866 -179.9978 -0.0084 -0.0107 -180.0072 0.0082 -179.9807 0.009 -179.9942 -179.9927 0.0041 179.993 0.017 -0.0048 -179.9808 -180.0021 0.0022 0.0017 -179.994 -0.0002 179.9949 179.9762 -0.0288 -0.4897 119.7947 -120.757 179.536 -60.1796 59.2688 -0.0066 -179.9982 179.989 -0.0026 -0.0626 120.2013 -120.3358 179.9421 -59.7941 59.6689 179.8659 -60.617 60.3385 -0.1462 119.3709 -119.6737 0.0061 179.9977 -179.9889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.400774"
                                 y3="1.181162"
                                 z3="-0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.477701"
                                 y3="-1.110053"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.061882"
                                 y3="0.739618"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.126585"
                                 y3="-0.69606"
                                 z3="-0.000256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.168083"
                                 y3="1.432599"
                                 z3="-0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.061775"
                                 y3="-1.465377"
                                 z3="-0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.216466"
                                 y3="0.012106"
                                 z3="-0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.315192"
                                 y3="0.647273"
                                 z3="-0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.263887"
                                 y3="-0.766704"
                                 z3="-0.000417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.243005"
                                 y3="2.922576"
                                 z3="-0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.014388"
                                 y3="-2.954088"
                                 z3="-0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.691115"
                                 y3="0.10114"
                                 z3="-0.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.702333"
                                 y3="2.13457"
                                 z3="-0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.293489"
                                 y3="1.126539"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.203772"
                                 y3="-1.316324"
                                 z3="-0.000473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.260711"
                                 y3="3.406094"
                                 z3="0.005136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.778321"
                                 y3="3.290479"
                                 z3="-0.888779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.78816"
                                 y3="3.290425"
                                 z3="0.881805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.022879"
                                 y3="-3.329383"
                                 z3="-0.001177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.507411"
                                 y3="-3.372373"
                                 z3="0.887626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.509072"
                                 y3="-3.372547"
                                 z3="-0.887175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.138767"
                                 y3="-0.910706"
                                 z3="0.002349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.073934"
                                 y3="0.616202"
                                 z3="-0.893933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.074127"
                                 y3="0.621532"
                                 z3="0.889607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2/c1-6-4-5-7(2)10-9(6)11-8(3)12-10/h4-5,11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s6s8;s5;s6;s7;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.292506 0.000000 1.409820 2.329340 0.000000 2.268815 1.413119 1.437135 0.000000 2.581133 3.669503 1.411749 2.491456 0.000000 3.615013 2.564214 2.474795 1.415644 2.899925 0.000000 1.425498 1.343508 2.274095 2.206604 3.670555 3.595806 0.000000 3.754123 4.180219 2.378867 2.786901 1.390178 2.456490 4.575955 0.000000 4.150171 3.757309 2.770958 2.391516 2.457177 1.390402 4.547539 1.414907 0.000000 3.165768 4.864600 2.543233 3.869148 1.491860 4.391694 4.520926 2.515271 3.827922 0.000000 4.788873 3.100157 3.847313 2.529923 4.389379 1.489465 4.385969 3.829085 2.519106 5.881109 0.000000 2.532214 2.523131 3.684968 3.652588 5.038312 5.004392 1.477334 6.031085 6.017907 5.683840 5.610363 0.000000 0.999962 3.252390 2.153363 3.239668 2.955004 4.538713 2.183847 4.283989 4.914091 3.048929 5.768450 2.844309 0.000000 4.694581 5.269402 3.377606 3.875406 2.147329 3.420318 5.621527 1.089386 2.155098 2.725845 4.673951 7.059471 5.096505 0.000000 5.238252 4.686015 3.858937 3.387625 3.420615 2.147177 5.580655 2.155293 1.088791 4.670426 2.734168 7.039082 5.998211 2.444510 0.000000 2.776848 4.839183 2.685924 4.120400 2.172104 4.936898 4.201856 3.439770 4.628713 1.094862 6.404684 5.151668 2.338877 3.793962 5.564429 0.000000 3.917289 5.545791 3.268436 4.506732 2.147906 4.890905 5.243607 2.839709 4.181590 1.100444 6.353553 6.393399 3.773655 2.787007 4.903431 1.765104 0.000000 3.923838 5.550506 3.272207 4.509583 2.148052 4.891160 5.250005 2.835902 4.179106 1.100431 6.353798 6.400981 3.781223 2.779727 4.899440 1.764944 1.770611 0.000000 4.716313 2.653664 4.069188 2.635364 4.908652 2.156616 3.997171 4.613065 3.434621 6.378829 1.103073 5.022394 5.716236 5.554596 3.803115 6.741447 6.917711 6.919637 0.000000 5.475467 3.849332 4.489935 3.258977 4.898093 2.150276 5.109834 4.195079 2.854888 6.362786 1.098371 6.314969 6.435627 4.921286 2.809573 6.948429 6.900913 6.668713 1.770200 0.000000 5.476304 3.850491 4.490477 3.259690 4.898188 2.150319 5.110970 4.194653 2.854208 6.362828 1.098361 6.316212 6.436459 4.920580 2.808256 6.950151 6.668464 6.899448 1.770234 1.774802 0.000000 3.445653 2.668524 4.398246 4.017920 5.801185 5.230039 2.132330 6.639344 6.404274 6.607384 5.543503 1.106451 3.899990 7.706413 7.353735 6.163617 7.311361 7.317883 4.773944 6.222768 6.224950 0.000000 2.874619 3.243302 4.112228 4.254674 5.379946 5.613111 2.147944 6.451377 6.548189 5.864081 6.279857 1.099983 2.954406 7.438924 7.582739 5.232683 6.434335 6.683477 5.725007 7.087601 6.861495 1.771715 0.000000 2.872637 3.245259 4.111441 4.255701 5.378711 5.614683 2.148087 6.451063 6.549028 5.861652 6.282511 1.099953 2.950699 7.438353 7.583887 5.227513 6.673611 6.441231 5.728511 6.863297 7.090961 1.771767 1.783548 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2617540 0.9058121 0.5325800</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.90668 -9.90338 -9.89806 -9.89369 -9.88846 -9.88350 -9.86962 -0.92271 -0.79883 -0.77147 -0.70801 -0.69825 -0.64909 -0.63367 -0.58663 -0.55615 -0.53747 -0.52676 -0.45429 -0.44503 -0.42009 -0.40626 -0.39703 -0.37950 -0.36449 -0.36216 -0.36102 -0.35232 -0.34812 -0.34495 -0.31993 -0.30010 -0.29785 -0.27795 -0.25615 -0.20894 -0.19508 -0.18280</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.03656 -0.00674 0.01819 0.04779 0.08978 0.10713 0.11042 0.11919 0.12470 0.13829 0.14445 0.14903 0.15353 0.16345 0.17598 0.18245 0.18273 0.18965 0.19461 0.19946 0.21454 0.22254 0.23203 0.24401 0.25382 0.25569 0.26114 0.26666 0.28191 0.29428 0.29973 0.31142 0.31621 0.33434 0.35471 0.35917 0.38667 0.38954 0.39439 0.40502 0.40607 0.40940 0.42427 0.43922 0.45033 0.45291 0.45439 0.47730 0.49971 0.51258 0.52412 0.53185 0.56740 0.60641 0.61087 0.64388 0.65769 0.65816 0.66970 0.67731 0.75338 0.77360 0.80941 0.81367 0.85006 0.88617 0.91444 0.93328 0.94286 0.95315 0.98933 1.01945 1.06226 1.06886 1.07907 1.08875 1.09760 1.10559 1.13906 1.16316 1.16605 1.17411 1.20056 1.26509 1.31275 1.33080 1.42008 1.45536 1.50271 22.33701 22.46345 22.57988 22.61306 22.62405 22.64200 22.66603 22.70569 22.73044 22.82842 31.49832 31.57446</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-14.04310 -13.97865 -9.96649 -9.93251 -9.91324 -9.90668 -9.90338 -9.89806 -9.89369 -9.88846 -9.88350 -9.86962 -0.92271 -0.79883 -0.77147 -0.70801 -0.69825 -0.64909 -0.63367 -0.58663 -0.55615 -0.53747 -0.52676 -0.45429 -0.44503 -0.42009 -0.40626 -0.39703 -0.37950 -0.36449 -0.36216 -0.36102 -0.35232 -0.34812 -0.34495 -0.31993 -0.30010 -0.29785 -0.27795 -0.25615 -0.20894 -0.19508 -0.18280 -0.03656 -0.00674 0.01819 0.04779 0.08978 0.10713 0.11042 0.11919 0.12470 0.13829 0.14445 0.14903 0.15353 0.16345 0.17598 0.18245 0.18273 0.18965 0.19461 0.19946 0.21454 0.22254 0.23203 0.24401 0.25382 0.25569 0.26114 0.26666 0.28191 0.29428 0.29973 0.31142 0.31621 0.33434 0.35471 0.35917 0.38667 0.38954 0.39439 0.40502 0.40607 0.40940 0.42427 0.43922 0.45033 0.45291 0.45439 0.47730 0.49971 0.51258 0.52412 0.53185 0.56740 0.60641 0.61087 0.64388 0.65769 0.65816 0.66970 0.67731 0.75338 0.77360 0.80941 0.81367 0.85006 0.88617 0.91444 0.93328 0.94286 0.95315 0.98933 1.01945 1.06226 1.06886 1.07907 1.08875 1.09760 1.10559 1.13906 1.16316 1.16605 1.17411 1.20056 1.26509 1.31275 1.33080 1.42008 1.45536 1.50271 22.33701 22.46345 22.57988 22.61306 22.62405 22.64200 22.66603 22.70569 22.73044 22.82842 31.49832 31.57446</array>
                     <matrix cols="144"
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                            delimiter="|"
                            dictRef="x:label"
                            size="144">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   C  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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.15915 0.83110 0.82738 0.73804 0.97339 0.99316 1.15281 0.13185 0.17022 0.47604 1.15980 0.83028 0.88760 0.75558 0.92573 1.10245 0.88490 -0.02242 0.24408 0.30106 1.17431 0.81387 0.75658 0.33803 0.84156 0.92074 0.83681 -0.05563 0.09246 0.22082 1.17432 0.81384 0.75777 0.42183 0.87766 0.89697 0.83086 -0.00475 0.19307 0.23809 1.17429 0.81399 0.75068 0.35409 0.91124 0.90413 0.80740 -0.20952 -0.10960 0.21630 1.17434 0.81390 0.75644 0.38561 0.92013 0.91521 0.76996 -0.22241 -0.10932 0.20867 1.17445 0.81414 0.77713 0.28321 0.91298 0.80366 0.81259 -0.08974 0.10770 0.20943 1.17434 0.81403 0.74860 0.54527 0.92880 0.92331 0.78178 0.11998 0.07685 0.25474 1.17433 0.81403 0.74794 0.53930 0.93213 0.91889 0.78666 0.13048 0.08565 0.25648 1.17416 0.81428 0.72409 0.71427 0.93001 0.88717 0.93257 0.24611 0.15079 0.23927 1.17414 0.81430 0.72292 0.71961 0.95174 0.87861 0.92437 0.28000 0.15737 0.21537 1.17413 0.81434 0.72312 0.70404 0.87597 0.95333 0.93192 0.16067 0.26176 0.19652 0.50062 0.20411 0.51987 0.25277 0.52003 0.24873 0.51804 0.28136 0.51004 0.25063 0.51006 0.25072 0.50785 0.22497 0.51121 0.26353 0.51122 0.26357 0.50275 0.22594 0.50874 0.25566 0.50876 0.25580</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9046 3.4675 -0.0012</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5836</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.6652 -64.9863 -74.4511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3724 0.0001 -0.0026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0357 1.7145 -7.7502 6.3724 0.0001 -0.0026</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.2548 11.8120 0.0627 -6.6569 11.1445 0.0284 2.7207 -0.7483 0.0313 0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1451.8063 -1170.8724 -98.0125 8.8522 -0.0239 26.4750 0.0250 -0.0123 -0.0367 -442.4607 -290.1869 -215.0746 0.0459 0.0374 2.3477</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="1.38908"
                                 y3="1.160698"
                                 z3="-0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.472337"
                                 y3="-1.115246"
                                 z3="-0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.045916"
                                 y3="0.743235"
                                 z3="-0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.118732"
                                 y3="-0.692517"
                                 z3="-0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.172358"
                                 y3="1.458994"
                                 z3="-0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.057687"
                                 y3="-1.483301"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.20089"
                                 y3="0.012438"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.334435"
                                 y3="0.650076"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.280401"
                                 y3="-0.77064"
                                 z3="-0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.248302"
                                 y3="2.976963"
                                 z3="-0.000553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.983584"
                                 y3="-2.997366"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.697733"
                                 y3="0.087403"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.72321"
                                 y3="2.122407"
                                 z3="-0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.315269"
                                 y3="1.142499"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.220875"
                                 y3="-1.335344"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.249731"
                                 y3="3.449966"
                                 z3="0.007807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.780113"
                                 y3="3.351607"
                                 z3="-0.895074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.794618"
                                 y3="3.35115"
                                 z3="0.885305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.067764"
                                 y3="-3.326654"
                                 z3="-0.001242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.481942"
                                 y3="-3.42392"
                                 z3="0.890728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.483906"
                                 y3="-3.424168"
                                 z3="-0.889897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.100337"
                                 y3="-0.936478"
                                 z3="0.001719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.083103"
                                 y3="0.611124"
                                 z3="-0.895971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.083419"
                                 y3="0.615776"
                                 z3="0.891481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2/c1-6-4-5-7(2)10-9(6)11-8(3)12-10/h4-5,11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s6s8;s5;s6;s7;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.277466 0.000000 1.406544 2.342782 0.000000 2.246818 1.418078 1.437597 0.000000 2.578749 3.690681 1.412977 2.509166 0.000000 3.602416 2.556655 2.485036 1.417498 2.944529 0.000000 1.406249 1.342558 2.275517 2.198260 3.670331 3.585466 0.000000 3.758364 4.196174 2.382173 2.796531 1.415900 2.486239 4.579930 0.000000 4.146704 3.768527 2.775530 2.400405 2.489784 1.415244 4.549196 1.421742 0.000000 3.202281 4.914067 2.581578 3.915848 1.519867 4.464335 4.548114 2.567896 3.887126 0.000000 4.787383 3.094176 3.879686 2.554884 4.460357 1.515877 4.381758 3.889554 2.576829 5.980191 0.000000 2.545946 2.529576 3.710241 3.662994 5.059550 5.008107 1.498719 6.058354 6.039398 5.728248 5.606294 0.000000 1.018100 3.247358 2.171505 3.240085 2.970595 4.553518 2.163365 4.316508 4.939496 3.091950 5.791271 2.835486 0.000000 4.704384 5.293258 3.384816 3.893540 2.166157 3.462875 5.630724 1.097505 2.175098 2.763622 4.751341 7.091927 5.132883 0.000000 5.242318 4.698369 3.872003 3.400911 3.464786 2.168241 5.586775 2.174319 1.096987 4.742049 2.787075 7.063380 6.033242 2.479640 0.000000 2.815407 4.879215 2.722841 4.158846 2.194373 4.998998 4.221636 3.490765 4.683716 1.104964 6.488967 5.185497 2.378020 3.836924 5.632667 0.000000 3.955293 5.597498 3.307369 4.556447 2.179960 4.969794 5.272467 2.899370 4.247796 1.106051 6.461016 6.439064 3.818956 2.835126 4.984364 1.779588 0.000000 3.964649 5.604090 3.312552 4.560309 2.179795 4.969838 5.281622 2.893324 4.243759 1.105993 6.461080 6.450050 3.830093 2.823891 4.978128 1.779450 1.780437 0.000000 4.677842 2.619762 4.069947 2.634630 4.943716 2.159766 3.962293 4.645959 3.470891 6.439535 1.101710 4.983218 5.694977 5.605198 3.844536 6.784059 6.986613 6.989098 0.000000 5.482295 3.853766 4.526961 3.288863 4.973165 2.177139 5.115261 4.256517 2.910571 6.466860 1.106373 6.320858 6.467540 5.000675 2.860071 7.039048 7.013256 6.782283 1.790715 0.000000 5.483273 3.855130 4.527589 3.289647 4.973325 2.177154 5.116563 4.256103 2.909800 6.466909 1.106364 6.322263 6.468467 5.000017 2.858600 7.041503 6.782248 7.010906 1.790781 1.780627 0.000000 3.427691 2.634074 4.388595 3.989072 5.791339 5.186929 2.123286 6.627477 6.382893 6.627440 5.485756 1.100195 3.873953 7.701517 7.332069 6.177703 7.332912 7.342681 4.687707 6.175722 6.177973 0.000000 2.891692 3.255586 4.137469 4.268252 5.398263 5.622861 2.168692 6.479871 6.573099 5.901089 6.284500 1.106402 2.941921 7.471343 7.611769 5.258259 6.472059 6.725198 5.694698 7.102367 6.875697 1.789195 0.000000 2.889951 3.257193 4.136770 4.269147 5.397150 5.624267 2.168722 6.479593 6.573864 5.898998 6.286845 1.106389 2.938740 7.470799 7.612810 5.252590 6.712492 6.483334 5.697824 6.876946 7.105601 1.789261 1.787458 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2311442 0.9048446 0.5267597</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4431 LenP2D= 15498.</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= 144 RedAO= T EigKep= 4.21D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-496.863336713158</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.900467349770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037130636611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.047545735711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147078385941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.557091874995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.490453860716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.067723753849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.510631878854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.117653540191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049929786342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118149307635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000495767443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118171959851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022652217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118182031012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010071161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118243935791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061904779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118244052985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118244139873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118244204857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118244213297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118244213486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118244213563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.118244213566</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">-497.118244214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.949360378252e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.490044700258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.307005240796e+02</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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 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">3.55889374e-01 1.36422743e+00 -4.56409766e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008635171 -0.030758209 0.000006657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004915178 -0.001632960 0.000006595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001559754 -0.002151121 -0.000011194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003539407 0.010468453 -0.000015054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016240198 0.003396029 0.000036272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014642327 -0.002187812 0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017296683 0.007021491 0.000021640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010673960 -0.009895120 0.000010470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011343052 0.008356950 -0.000012292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004068347 0.011594136 -0.000024148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007786653 -0.014472235 -0.000001251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013729677 -0.008318563 -0.000000140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007372861 0.014863810 -0.000002988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004035271 0.003821287 0.000006653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003972792 -0.003939602 -0.000000875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005739262 0.002664683 0.000034219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001866487 0.002360264 -0.002675246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001905555 0.002324105 0.002632205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000433466 0.002091889 0.000000954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003678512 -0.002310678 0.003392112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003688576 -0.002306840 -0.003385222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004147482 0.001875088 -0.000007946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001242258 0.003558268 -0.002690559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230353 0.003576687 0.002679138</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030758209</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007117418</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122094476946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122107400712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012923766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122102626601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004774111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109606932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006980331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109789080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109800085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109802040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109802196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109802216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109802201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-497.122109802</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.946124785812e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.482527415036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.271335605112e+02</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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.946124785812D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT463.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T10:11:50.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.453149 -0.069055 0.060445 -0.199652 0.387000 0.387461 0.194444 -0.367692 -0.385896 -0.812707 -0.838420 -0.795802 0.295274 0.227355 0.231240 0.200606 0.239332 0.239223 0.267186 0.225257 0.225209 0.271307 0.235600 0.235435</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">2   N  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">3   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">4   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">5   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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   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">5PX</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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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">10  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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">12  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">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="144">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</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="144">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   C  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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.447760 -0.075905 0.092395 -0.179883 0.351313 0.353129 0.180308 -0.356763 -0.379251 -0.802579 -0.824181 -0.783598 0.300286 0.221354 0.225350 0.198515 0.238990 0.238840 0.268280 0.222793 0.222738 0.271439 0.232173 0.232015</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">3.69873349e-01 1.38328530e+00 -7.34088669e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9401 3.5160 -0.0019</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6395</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4047 -0.0024 -0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7994 2.1414 -7.9408 6.4047 -0.0024 -0.0047</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1465.4413 -1197.3712 -98.8868 15.3241 -0.0390 30.1229 0.0116 0.0399 -0.0557 -444.5061 -291.9726 -220.3251 0.0685 0.0450 3.9123</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">-497.1221098</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.838E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.42E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3116994,1.5920597,-5.9037591,4.7617552,-0.0017498,-0.003477</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3698733 1.3832853 -0.0007341</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="1.38907971"
                        y3="1.16069782"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000301588 0.000110952 -0.000003938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000049791 -0.000238580 -0.000015625</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000134507 -0.000006332 -0.000018484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000090596 -0.000099984 0.000011565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000113087 -0.000073049 0.000005489</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000084056 0.000097917 0.000002284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010815 0.000428392 0.000011225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000056987 0.000001899 0.000012787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008304 -0.000079927 -0.000002630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000037364 -0.000058987 -0.000001219</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000113277 0.000119709 -0.000000549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000106019 0.000008676 0.000001662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000074173 -0.000042986 -0.000002411</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">0.000040975 0.000004718 0.000001340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000022400 -0.000019541 -0.000000427</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000080266 0.000036491 0.000011724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018818 0.000004896 0.000017332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004927 0.000001285 -0.000031481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000030893 -0.000071949 0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000059110 -0.000021859 -0.000009744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000058301 -0.000021880 0.000010071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015118 -0.000005053 -0.000001120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000029271 -0.000036173 0.000013291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000031142 -0.000038638 -0.000011215</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.47233651"
                        y3="-1.11524625"
                        z3="-0.0002137"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.04591568"
                        y3="0.74323459"
                        z3="-0.00025371"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11873215"
                        y3="-0.69251748"
                        z3="-0.00028382"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17235825"
                        y3="1.45899399"
                        z3="-0.00015814"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0576873"
                        y3="-1.48330139"
                        z3="-0.00030548"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.20089034"
                        y3="0.01243811"
                        z3="-0.00038523"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33443533"
                        y3="0.65007557"
                        z3="-0.00020083"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.28040094"
                        y3="-0.77063967"
                        z3="-0.00033318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.24830248"
                        y3="2.97696282"
                        z3="-0.00055284"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.98358436"
                        y3="-2.99736643"
                        z3="-0.00020028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.69773298"
                        y3="0.08740293"
                        z3="-0.00080048"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.72320996"
                        y3="2.12240691"
                        z3="-0.00052211"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.3152693"
                        y3="1.14249913"
                        z3="-0.00004511"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.22087454"
                        y3="-1.3353436"
                        z3="-0.00032039"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.24973136"
                        y3="3.44996563"
                        z3="0.00780683"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.78011287"
                        y3="3.35160718"
                        z3="-0.89507354"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.79461772"
                        y3="3.35114975"
                        z3="0.88530452"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.06776365"
                        y3="-3.32665407"
                        z3="-0.00124198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.48194234"
                        y3="-3.42392016"
                        z3="0.89072807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.48390628"
                        y3="-3.42416753"
                        z3="-0.88989743"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.10033678"
                        y3="-0.93647804"
                        z3="0.00171941"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.08310334"
                        y3="0.61112415"
                        z3="-0.89597136"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.08341898"
                        y3="0.61577603"
                        z3="0.89148065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2/c1-6-4-5-7(2)10-9(6)11-8(3)12-10/h4-5,11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s6s8;s5;s6;s7;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2)]</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="1.38908"
                        y3="1.1607"
                        z3="-0.00038"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.47234"
                        y3="-1.11525"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.04592"
                        y3="0.74324"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11873"
                        y3="-0.69252"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17236"
                        y3="1.45899"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05769"
                        y3="-1.4833"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.20089"
                        y3="0.01244"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33444"
                        y3="0.65008"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2804"
                        y3="-0.77064"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2483"
                        y3="2.97696"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.98358"
                        y3="-2.99737"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.69773"
                        y3="0.0874"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.72321"
                        y3="2.12241"
                        z3="-0.00052"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.31527"
                        y3="1.1425"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.22087"
                        y3="-1.33534"
                        z3="-0.00032"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.24973"
                        y3="3.44997"
                        z3="0.00781"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.78011"
                        y3="3.35161"
                        z3="-0.89507"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.79462"
                        y3="3.35115"
                        z3="0.88531"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.06776"
                        y3="-3.32665"
                        z3="-0.00124"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.48194"
                        y3="-3.42392"
                        z3="0.89073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.48391"
                        y3="-3.42417"
                        z3="-0.8899"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.10034"
                        y3="-0.93648"
                        z3="0.00172"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.0831"
                        y3="0.61112"
                        z3="-0.89597"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.08342"
                        y3="0.61578"
                        z3="0.89148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C10H12N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H12N2/c1-6-4-5-7(2)10-9(6)11-8(3)12-10/h4-5,11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s6s8;s5;s6;s7;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-32425.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=000260715-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000428 0.000084 0.015660 0.003749</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.845557e-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">663.6592748905</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="1.38908"
                                 y3="1.160698"
                                 z3="-0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.472337"
                                 y3="-1.115246"
                                 z3="-0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.045916"
                                 y3="0.743235"
                                 z3="-0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.118732"
                                 y3="-0.692517"
                                 z3="-0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.172358"
                                 y3="1.458994"
                                 z3="-0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.057687"
                                 y3="-1.483301"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.20089"
                                 y3="0.012438"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.334435"
                                 y3="0.650076"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.280401"
                                 y3="-0.77064"
                                 z3="-0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.248302"
                                 y3="2.976963"
                                 z3="-0.000553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.983584"
                                 y3="-2.997366"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.697733"
                                 y3="0.087403"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.72321"
                                 y3="2.122407"
                                 z3="-0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.315269"
                                 y3="1.142499"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.220875"
                                 y3="-1.335344"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.249731"
                                 y3="3.449966"
                                 z3="0.007807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.780113"
                                 y3="3.351607"
                                 z3="-0.895074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.794618"
                                 y3="3.35115"
                                 z3="0.885305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.067764"
                                 y3="-3.326654"
                                 z3="-0.001242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.481942"
                                 y3="-3.42392"
                                 z3="0.890728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.483906"
                                 y3="-3.424168"
                                 z3="-0.889897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.100337"
                                 y3="-0.936478"
                                 z3="0.001719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.083103"
                                 y3="0.611124"
                                 z3="-0.895971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.083419"
                                 y3="0.615776"
                                 z3="0.891481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2/c1-6-4-5-7(2)10-9(6)11-8(3)12-10/h4-5,11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s6s8;s5;s6;s7;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.277466 0.000000 1.406544 2.342782 0.000000 2.246818 1.418078 1.437597 0.000000 2.578749 3.690681 1.412976 2.509166 0.000000 3.602416 2.556655 2.485036 1.417498 2.944529 0.000000 1.406249 1.342558 2.275517 2.198259 3.670331 3.585465 0.000000 3.758364 4.196174 2.382173 2.796531 1.415899 2.486239 4.579930 0.000000 4.146704 3.768527 2.775530 2.400405 2.489785 1.415244 4.549196 1.421743 0.000000 3.202281 4.914067 2.581577 3.915848 1.519868 4.464335 4.548113 2.567896 3.887127 0.000000 4.787382 3.094176 3.879686 2.554883 4.460356 1.515877 4.381757 3.889554 2.576828 5.980191 0.000000 2.545946 2.529576 3.710240 3.662994 5.059550 5.008106 1.498719 6.058354 6.039398 5.728247 5.606294 0.000000 1.018100 3.247358 2.171504 3.240084 2.970594 4.553517 2.163365 4.316508 4.939496 3.091949 5.791270 2.835486 0.000000 4.704384 5.293258 3.384816 3.893539 2.166157 3.462875 5.630724 1.097504 2.175098 2.763623 4.751341 7.091927 5.132883 0.000000 5.242319 4.698370 3.872004 3.400912 3.464787 2.168242 5.586775 2.174320 1.096988 4.742050 2.787075 7.063381 6.033243 2.479640 0.000000 2.815407 4.879215 2.722841 4.158845 2.194373 4.998998 4.221636 3.490765 4.683717 1.104964 6.488967 5.185497 2.378020 3.836924 5.632669 0.000000 3.955294 5.597498 3.307369 4.556446 2.179960 4.969793 5.272466 2.899369 4.247796 1.106051 6.461015 6.439064 3.818956 2.835126 4.984365 1.779589 0.000000 3.964650 5.604091 3.312552 4.560309 2.179795 4.969838 5.281622 2.893324 4.243759 1.105993 6.461080 6.450050 3.830093 2.823892 4.978129 1.779450 1.780438 0.000000 4.677842 2.619762 4.069948 2.634630 4.943716 2.159766 3.962293 4.645960 3.470891 6.439536 1.101710 4.983218 5.694977 5.605198 3.844537 6.784060 6.986613 6.989099 0.000000 5.482295 3.853767 4.526961 3.288863 4.973165 2.177139 5.115261 4.256518 2.910571 6.466860 1.106373 6.320858 6.467540 5.000675 2.860071 7.039048 7.013256 6.782283 1.790715 0.000000 5.483274 3.855130 4.527590 3.289647 4.973326 2.177154 5.116563 4.256104 2.909801 6.466910 1.106365 6.322263 6.468468 5.000017 2.858600 7.041504 6.782248 7.010907 1.790781 1.780626 0.000000 3.427691 2.634074 4.388595 3.989072 5.791339 5.186929 2.123286 6.627477 6.382893 6.627440 5.485756 1.100195 3.873953 7.701517 7.332070 6.177703 7.332912 7.342682 4.687707 6.175722 6.177973 0.000000 2.891691 3.255585 4.137468 4.268252 5.398262 5.622860 2.168692 6.479870 6.573098 5.901089 6.284499 1.106402 2.941921 7.471342 7.611769 5.258259 6.472059 6.725198 5.694698 7.102366 6.875697 1.789194 0.000000 2.889951 3.257193 4.136770 4.269147 5.397150 5.624267 2.168722 6.479593 6.573864 5.898998 6.286844 1.106389 2.938740 7.470799 7.612811 5.252590 6.712493 6.483335 5.697824 6.876946 7.105601 1.789261 1.787458 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2</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="1.357051"
                                 y3="-1.1335"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.44204"
                                 y3="1.14238"
                                 z3="-0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.014205"
                                 y3="-0.715015"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.088114"
                                 y3="0.720681"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.204613"
                                 y3="-1.429847"
                                 z3="-0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.087703"
                                 y3="1.51236"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.169735"
                                 y3="0.014141"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.366074"
                                 y3="-0.620045"
                                 z3="-0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.310959"
                                 y3="0.80063"
                                 z3="-0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.281712"
                                 y3="-2.947758"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.012448"
                                 y3="3.026368"
                                 z3="-0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.66652"
                                 y3="-0.061963"
                                 z3="0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.690449"
                                 y3="-2.095463"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.347283"
                                 y3="-1.111721"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.251003"
                                 y3="1.366049"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.283502"
                                 y3="-3.421521"
                                 z3="-0.008168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.813808"
                                 y3="-3.321997"
                                 z3="0.894713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.828313"
                                 y3="-3.321529"
                                 z3="-0.885666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.039151"
                                 y3="3.354856"
                                 z3="0.000881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.510481"
                                 y3="3.453301"
                                 z3="-0.891089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.512445"
                                 y3="3.453551"
                                 z3="0.889536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.069904"
                                 y3="0.961611"
                                 z3="-0.00208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.051492"
                                 y3="-0.585977"
                                 z3="0.89561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.051804"
                                 y3="-0.590629"
                                 z3="-0.891842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2/c1-6-4-5-7(2)10-9(6)11-8(3)12-10/h4-5,11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s6s8;s5;s6;s7;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2311443 0.9048446 0.5267597</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= 4656 NPrTT= 23724 LenC2= 4431 LenP2D= 15498.</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= 144 RedAO= T EigKep= 4.21D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-496.881351975663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.916825998788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035474023126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.053880521173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137054522385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.603588634338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.450291886835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.076248928968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.472660294630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.121532372870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045283443902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122052706565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000520333695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122070893282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018186717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122079799734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008906452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109836257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030036523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122109982184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122110035053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122110097897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122110107538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122110107698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122110107773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.122110107785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-497.122110108</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.946124758233e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.482527429074e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.271335682524e+02</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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   402653184 MDV=   348068391</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068391 LenY=   348047214</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652796 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=56033394.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 3.29D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 1.12D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 4.33D-01 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 1.40D-04 1.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 1.13D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 6.69D-13 1.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 9.77D-16 5.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 343 with 75 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 121.70 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">161.051 -3.393 140.545 0.012 -0.017 63.509</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">303.373 -11.291 271.686 0.020 -0.035 99.540</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">PT812.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T10:15:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-14.04512 -13.97809 -9.96611 -9.93481 -9.91421 -9.91211 -9.90523 -9.90238 -9.89925 -9.89322 -9.88823 -9.87368 -0.92694 -0.79783 -0.76652 -0.70176 -0.69470 -0.64574 -0.63249 -0.58660 -0.55335 -0.53767 -0.52605 -0.45188 -0.44428 -0.41553 -0.40536 -0.39442 -0.37657 -0.36273 -0.35946 -0.35929 -0.35251 -0.34798 -0.34462 -0.32181 -0.30078 -0.29725 -0.27730 -0.25595 -0.21061 -0.19615 -0.18211</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.03774 -0.00821 0.01733 0.04295 0.08867 0.10244 0.10804 0.11580 0.12260 0.13758 0.14103 0.14806 0.15321 0.16058 0.17469 0.17849 0.18348 0.18556 0.19089 0.20172 0.20870 0.22227 0.22983 0.24365 0.24667 0.25665 0.25797 0.26715 0.27528 0.28803 0.29031 0.31094 0.31780 0.33391 0.35272 0.35715 0.37264 0.38239 0.38900 0.40072 0.40465 0.40805 0.41744 0.43267 0.43997 0.44532 0.45037 0.47354 0.49927 0.50959 0.52004 0.53048 0.55803 0.59442 0.61090 0.63724 0.65097 0.65540 0.66365 0.67150 0.74564 0.77148 0.80409 0.80823 0.84080 0.88520 0.91009 0.92620 0.94045 0.95072 0.98313 1.01614 1.05494 1.06338 1.07505 1.08845 1.09745 1.10573 1.13862 1.15398 1.16521 1.16992 1.20239 1.25671 1.29870 1.31928 1.41230 1.45269 1.50238 22.33485 22.46813 22.58377 22.60263 22.61755 22.63143 22.65602 22.69551 22.72148 22.81575 31.49606 31.57497</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.447761 -0.075905 0.092397 -0.179882 0.351311 0.353129 0.180309 -0.356766 -0.379252 -0.802578 -0.824181 -0.783598 0.300286 0.221355 0.225350 0.198515 0.238990 0.238840 0.268280 0.222793 0.222738 0.271439 0.232173 0.232015</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.147475 -0.075905 0.092397 -0.179882 0.351311 0.353129 0.180309 -0.135411 -0.153902 -0.126233 -0.110369 -0.047971</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">3.68819348e-01 -1.38356541e+00 7.33829517e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61051118e+02 -3.39259390e+00 1.40545477e+02 1.15298449e-02 -1.68876583e-02 6.35085297e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-131.7925 -44.1604 -11.5202 -9.7914 -0.0006 -0.0004 0.0007 1.7217 86.8787</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" id="a1.33" size="3">0.000036197 -0.000059844 -0.000000921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000114131 0.000120938 -0.000000721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000107197 0.000009146 0.000001538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000075005 -0.000042821 -0.000002413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000040519 0.000004365 0.000001328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000022349 -0.000019233 -0.000000432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000079983 0.000037001 0.000011666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000019004 0.000004727 0.000017514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000005229 0.000001008 -0.000031895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000030682 -0.000072730 0.000000110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000059127 -0.000021936 -0.000009688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000058389 -0.000021782 0.000010216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000014635 -0.000004976 -0.000001039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000029136 -0.000036066 0.000013235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000031006 -0.000038615 -0.000011143</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.472337"
                        y3="-1.115246"
                        z3="-0.000214"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.045916"
                        y3="0.743235"
                        z3="-0.000254"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.118732"
                        y3="-0.692517"
                        z3="-0.000284"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.172358"
                        y3="1.458994"
                        z3="-0.000158"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.057687"
                        y3="-1.483301"
                        z3="-0.000305"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.20089"
                        y3="0.012438"
                        z3="-0.000385"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.334435"
                        y3="0.650076"
                        z3="-0.000201"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.280401"
                        y3="-0.77064"
                        z3="-0.000333"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.248302"
                        y3="2.976963"
                        z3="-0.000553"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.983584"
                        y3="-2.997366"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.697733"
                        y3="0.087403"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.72321"
                        y3="2.122407"
                        z3="-0.000522"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.315269"
                        y3="1.142499"
                        z3="-0.000045"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.220875"
                        y3="-1.335344"
                        z3="-0.00032"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.249731"
                        y3="3.449966"
                        z3="0.007807"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.780113"
                        y3="3.351607"
                        z3="-0.895074"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.794618"
                        y3="3.35115"
                        z3="0.885305"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.067764"
                        y3="-3.326654"
                        z3="-0.001242"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.481942"
                        y3="-3.42392"
                        z3="0.890728"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.483906"
                        y3="-3.424168"
                        z3="-0.889897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.100337"
                        y3="-0.936478"
                        z3="0.001719"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.083103"
                        y3="0.611124"
                        z3="-0.895971"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.083419"
                        y3="0.615776"
                        z3="0.891481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2/c1-6-4-5-7(2)10-9(6)11-8(3)12-10/h4-5,11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,5,6,7,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:24NN2C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1s2;s5;s6s8;s5;s6;s7;s1;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
