<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189634</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.44896"
                        y3="2.13096"
                        z3="0.02907"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.92787"
                        y3="-0.10256"
                        z3="-0.00961"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.45325"
                        y3="0.7671"
                        z3="0.00185"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.44859"
                        y3="-0.02723"
                        z3="-0.00639"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.14149"
                        y3="0.62571"
                        z3="0.00531"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.60148"
                        y3="0.70058"
                        z3="0.33864"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.56327"
                        y3="-1.38237"
                        z3="-0.36411"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82925"
                        y3="1.97539"
                        z3="0.02757"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.5628"
                        y3="-0.38498"
                        z3="0.00598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05366"
                        y3="0.80643"
                        z3="0.00626"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.85174"
                        y3="0.07809"
                        z3="0.31817"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.81723"
                        y3="-1.99628"
                        z3="-0.38118"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.96277"
                        y3="-1.26863"
                        z3="-0.04218"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.22387"
                        y3="-1.62821"
                        z3="0.01672"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.31455"
                        y3="0.80196"
                        z3="-0.0107"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.08684"
                        y3="-0.37333"
                        z3="0.01284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.61805"
                        y3="-1.67714"
                        z3="0.01068"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.71102"
                        y3="0.74466"
                        z3="-0.01663"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.36307"
                        y3="-0.49144"
                        z3="-0.00599"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.52498"
                        y3="1.74649"
                        z3="0.62801"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.66746"
                        y3="-1.95003"
                        z3="-0.62423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.37127"
                        y3="2.89326"
                        z3="0.03718"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.74236"
                        y3="0.64452"
                        z3="0.58563"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.90186"
                        y3="-3.0458"
                        z3="-0.65921"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.93869"
                        y3="-1.75014"
                        z3="-0.05726"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.65067"
                        y3="-2.5550"
                        z3="0.02983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.80157"
                        y3="1.76838"
                        z3="-0.01898"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.60273"
                        y3="-1.36896"
                        z3="0.0276"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.1282"
                        y3="-2.63939"
                        z3="0.0190"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.29009"
                        y3="1.66741"
                        z3="-0.02955"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.45183"
                        y3="-0.53396"
                        z3="-0.01063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C 16 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</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/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,17,18,11,12,14,15,6,7,16,8,9,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:31ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;;s1s2s3;s6;s7;s11s12;s9;s9;s3s9;s14;s15;s17s18;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-2132.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=000189634.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">000189634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 14 14 12 12 12 12 12 12 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="31">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 2 2 0 0 0 0 0 0 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 9 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">8 10 5 10 10 16 5 6 7 8 11 20 12 21 22 14 15 16 13 23 13 24 25 17 26 18 27 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.389 1.4169 1.4154 1.3379 1.4002 1.3047 1.4612 1.4064 1.4062 1.3855 1.3968 1.0879 1.3963 1.092 1.066 1.4081 1.4051 1.476 1.3985 1.0888 1.3988 1.089 1.0884 1.3951 1.0898 1.3976 1.0942 1.1072 1.4004 1.0891 1.3976 1.0895 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 5 10 5 5 6 2 2 4 4 4 11 4 4 12 1 1 5 14 14 15 1 1 2 6 6 13 7 7 13 11 11 12 9 9 17 9 9 18 3 3 9 14 14 19 15 15 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 10 16 6 7 7 4 8 8 11 20 20 12 21 21 5 22 22 15 16 16 2 3 3 13 23 23 13 24 24 12 25 25 17 26 26 18 27 27 9 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">104.347 106.2205 120.6618 120.0076 120.3716 119.6207 122.4808 107.9479 129.5711 119.9688 120.3409 119.6893 120.0032 119.6475 120.349 109.4546 114.1307 136.4133 119.6532 118.4499 121.8969 112.0298 112.3901 135.5798 120.2642 119.7814 119.9543 120.2506 119.7784 119.971 119.8917 120.0528 120.0554 120.0079 120.2658 119.7263 119.9993 119.6945 120.3063 119.5033 125.0171 115.4796 120.1334 119.9379 119.9287 120.1585 119.7615 120.0799 120.0477 119.9067 120.0456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">10 10 8 8 10 10 5 5 16 16 10 10 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 20 20 4 4 21 21 15 15 16 16 14 14 16 16 14 14 15 15 6 6 23 23 7 7 24 24 9 9 26 26 9 9 27 27 14 14 29 29 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">8 8 10 10 5 5 10 10 10 10 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 22 2 3 4 8 1 3 1 2 9 28 2 8 2 8 11 20 11 20 12 21 12 21 1 22 1 22 13 23 13 23 13 24 13 24 17 26 17 26 18 27 18 27 3 28 3 28 12 25 12 25 11 25 11 25 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">0.0132 -179.6259 0.0603 179.885 179.9556 0.1113 -0.1066 -179.875 178.4084 -1.8238 179.917 -0.0979 164.2734 -15.9188 -15.8597 163.9481 179.5541 -0.8196 -0.3138 179.3125 -179.579 0.6272 0.2885 -179.5054 -0.0768 179.4455 -179.9063 -0.3841 0.1117 -179.9856 -179.517 0.3857 -0.0608 179.9717 179.7316 -0.2358 -0.0044 179.9909 -179.9992 -0.004 0.0028 -179.9959 179.9975 -0.0013 -179.9355 0.0779 0.0698 -179.9168 0.1174 -179.9808 -179.7851 0.1167 -0.143 179.9552 179.8245 -0.0773 0.003 179.9994 -179.9923 0.0041 0.0002 -179.9987 179.9989 0.0001 0.0 179.9979 -179.9964 0.0015 -0.0016 -179.9994 179.9972 -0.0006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 7815 LenP2D= 25318.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 8.82D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 166</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="87">0.00197 0.01083 0.01681 0.01723 0.01740 0.01750 0.01785 0.01985 0.02006 0.02015 0.02050 0.02063 0.02073 0.02075 0.02097 0.02098 0.02102 0.02105 0.02112 0.02114 0.02116 0.02120 0.02123 0.02126 0.02127 0.02941 0.04411 0.04830 0.13144 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16047 0.16221 0.21946 0.22000 0.22000 0.22002 0.22108 0.23066 0.23504 0.23748 0.24386 0.24970 0.25001 0.25053 0.25578 0.27589 0.32886 0.34335 0.34592 0.34837 0.34863 0.34880 0.34914 0.34935 0.34968 0.35024 0.35075 0.35869 0.36998 0.37911 0.38638 0.41220 0.41454 0.41573 0.41633 0.42290 0.44233 0.44925 0.45108 0.45214 0.45322 0.45681 0.45931 0.46223 0.46400 0.48047 0.51677 0.54801 0.66168</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.63915760D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165277 0.00000139 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000078 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">2.64481 2.70242 2.67310 2.52976 2.59293 2.49481 2.78040 2.68668 2.68499 2.63640 2.66403 2.07191 2.66505 2.06807 2.04937 2.69076 2.69419 2.76619 2.67490 2.07054 2.67350 2.07055 2.07034 2.66463 2.07353 2.65809 2.06857 2.09201 2.67405 2.06982 2.68137 2.07019 2.07072 1.82128 1.85950 2.10105 2.11974 2.08706 2.07639 2.12879 1.89101 2.26339 2.10264 2.09732 2.08322 2.10191 2.06698 2.11429 1.90080 2.02751 2.35487 2.08231 2.08250 2.11838 1.95219 2.01064 2.32036 2.09883 2.09004 2.09431 2.09979 2.08981 2.09358 2.08681 2.09704 2.09934 2.10160 2.08470 2.09688 2.09616 2.06263 2.12440 2.12024 2.11816 2.04479 2.09263 2.09529 2.09526 2.09857 2.09382 2.09079 2.09510 2.09402 2.09407 0.00027 -3.14040 -0.00183 3.14094 3.13989 -0.00236 0.00260 -3.14045 3.13406 -0.00603 3.14087 -0.00173 3.13925 -0.00153 -0.00261 3.13980 3.14145 0.00009 0.00013 -3.14124 -3.14138 -0.00005 -0.00005 3.14128 0.00125 -3.14151 -3.14106 -0.00064 -0.00019 3.14151 3.14118 -0.00031 0.00003 -3.14150 -3.14129 0.00037 0.00004 3.14159 -3.14152 0.00003 0.00008 -3.14150 -3.14155 0.00006 3.13940 -0.00122 -0.00216 3.14041 0.00016 -3.14143 -3.14153 0.00006 -0.00008 3.14151 3.14144 -0.00015 -0.00005 -3.14151 3.14158 0.00012 -0.00019 3.14144 3.14139 -0.00017 -0.00006 3.14154 3.14141 -0.00018 0.00018 -3.14142 -3.14145 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">0.00019 -0.00009 0.00006 -0.00010 0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00008 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00013 -0.00004 -0.00011 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00015 -0.00001 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00011 0.00001 0.00006 0.00010 -0.00013 -0.00002 0.00007 -0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00003 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 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">-0.00003 0.00001 0.00000 0.00008 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00016 0.00007 0.00004 -0.00001 0.00000 0.00002 0.00005 0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00008 0.00001 0.00007 0.00003 -0.00001 -0.00002 -0.00017 0.00006 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00009 0.00011 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00040 -0.00023 0.00173 0.00011 0.00121 0.00200 -0.00231 -0.00032 0.00081 -0.00124 -0.00068 0.00026 -0.00257 -0.00354 -0.00264 -0.00361 -0.00022 -0.00041 -0.00015 -0.00034 0.00017 0.00017 0.00010 0.00010 -0.00096 -0.00117 -0.00009 -0.00030 0.00009 -0.00003 0.00028 0.00016 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00007 0.00003 -0.00003 0.00003 -0.00006 -0.00001 0.00046 -0.00045 0.00050 -0.00042 0.00003 -0.00003 0.00015 0.00009 -0.00007 -0.00002 -0.00008 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">0.00039 -0.00024 0.00019 -0.00033 0.00021 0.00002 -0.00005 0.00014 -0.00005 -0.00008 -0.00003 0.00003 0.00011 -0.00001 0.00003 0.00011 -0.00008 0.00006 0.00007 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00017 -0.00003 0.00001 0.00009 0.00001 -0.00006 0.00001 0.00003 -0.00057 -0.00030 -0.00046 -0.00004 0.00008 -0.00004 -0.00013 -0.00006 0.00019 0.00006 -0.00017 0.00011 -0.00001 0.00002 -0.00001 0.00024 0.00008 -0.00032 -0.00004 0.00002 0.00002 0.00069 -0.00016 -0.00053 -0.00003 0.00000 0.00003 0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00008 0.00004 0.00003 0.00014 -0.00017 0.00020 -0.00029 0.00008 -0.00002 0.00008 -0.00006 -0.00001 -0.00010 0.00012 0.00000 -0.00011 0.00010 -0.00015 -0.00061 0.00037 -0.00004 0.00004 0.00033 -0.00044 0.00007 0.00084 0.00032 0.00005 -0.00007 0.00117 0.00081 0.00118 0.00082 -0.00004 -0.00009 -0.00005 -0.00010 0.00003 0.00012 0.00004 0.00013 -0.00011 0.00048 0.00022 0.00080 0.00003 0.00003 0.00008 0.00008 -0.00002 -0.00010 -0.00010 -0.00018 -0.00002 0.00002 -0.00008 -0.00004 0.00002 -0.00002 0.00008 0.00003 0.00006 0.00018 0.00000 0.00012 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">0.00036 -0.00024 0.00019 -0.00025 0.00020 0.00000 -0.00003 0.00012 -0.00004 -0.00008 -0.00002 0.00003 0.00010 0.00000 0.00004 0.00009 -0.00006 0.00002 0.00007 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00014 -0.00002 0.00002 0.00010 0.00001 -0.00004 0.00001 0.00002 -0.00041 -0.00023 -0.00041 -0.00005 0.00008 -0.00003 -0.00008 -0.00004 0.00013 0.00005 -0.00015 0.00011 -0.00001 0.00004 -0.00002 0.00016 0.00009 -0.00025 -0.00001 0.00001 0.00001 0.00053 -0.00009 -0.00043 -0.00003 0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00002 0.00013 -0.00015 0.00011 -0.00018 0.00007 -0.00001 0.00006 -0.00005 -0.00002 -0.00009 0.00011 0.00001 -0.00009 0.00008 -0.00054 -0.00083 0.00210 0.00007 0.00125 0.00233 -0.00275 -0.00025 0.00165 -0.00092 -0.00063 0.00020 -0.00139 -0.00273 -0.00146 -0.00280 -0.00026 -0.00050 -0.00020 -0.00043 0.00021 0.00029 0.00014 0.00023 -0.00106 -0.00069 0.00013 0.00050 0.00012 0.00000 0.00035 0.00023 -0.00001 -0.00009 -0.00010 -0.00018 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00052 -0.00027 0.00050 -0.00029 0.00002 -0.00004 0.00014 0.00008 -0.00007 -0.00001 0.00001 0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">2.64517 2.70219 2.67330 2.52951 2.59313 2.49481 2.78037 2.68680 2.68496 2.63631 2.66401 2.07194 2.66515 2.06807 2.04941 2.69085 2.69413 2.76621 2.67497 2.07056 2.67351 2.07057 2.07037 2.66464 2.07354 2.65823 2.06855 2.09202 2.67415 2.06984 2.68133 2.07021 2.07074 1.82087 1.85927 2.10063 2.11968 2.08714 2.07637 2.12870 1.89096 2.26352 2.10269 2.09717 2.08333 2.10190 2.06702 2.11427 1.90096 2.02760 2.35463 2.08230 2.08250 2.11838 1.95271 2.01054 2.31993 2.09880 2.09005 2.09434 2.09982 2.08978 2.09359 2.08680 2.09706 2.09933 2.10161 2.08465 2.09692 2.09618 2.06276 2.12425 2.12035 2.11798 2.04486 2.09261 2.09535 2.09522 2.09856 2.09373 2.09090 2.09511 2.09393 2.09415 -0.00027 -3.14123 0.00026 3.14102 3.14114 -0.00003 -0.00015 -3.14070 3.13571 -0.00695 3.14024 -0.00154 3.13786 -0.00426 -0.00407 3.13700 3.14119 -0.00041 -0.00007 3.14152 -3.14117 0.00024 0.00010 3.14150 0.00019 3.14098 -3.14093 -0.00014 -0.00007 3.14151 3.14153 -0.00008 0.00002 -3.14159 -3.14139 0.00020 0.00005 -3.14158 -3.14153 0.00002 0.00007 -3.14150 -3.14153 0.00008 3.13993 -0.00149 -0.00166 3.14012 0.00018 -3.14146 -3.14139 0.00014 -0.00016 3.14149 3.14145 -0.00009 -0.00007 -3.14152 3.14157 0.00012 -0.00018 3.14146 3.14138 -0.00016 -0.00005 3.14154 3.14141 -0.00019 0.00017 -3.14142 -3.14147 0.00013</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">0.000185 0.000038 0.006868 0.001653</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">-9.297493e-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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 9 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">8 10 5 10 10 16 5 6 7 8 11 20 12 21 22 14 15 16 13 23 13 24 25 17 26 18 27 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3996 1.4301 1.4145 1.3387 1.3721 1.3202 1.4713 1.4217 1.4208 1.3951 1.4097 1.0964 1.4103 1.0944 1.0845 1.4239 1.4257 1.4638 1.4155 1.0957 1.4148 1.0957 1.0956 1.4101 1.0973 1.4066 1.0946 1.107 1.415 1.0953 1.4189 1.0955 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 5 10 5 5 6 2 2 4 4 4 11 4 4 12 1 1 5 14 14 15 1 1 2 6 6 13 7 7 13 11 11 12 9 9 17 9 9 18 3 3 9 14 14 19 15 15 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 10 16 6 7 7 4 8 8 11 20 20 12 21 21 5 22 22 15 16 16 2 3 3 13 23 23 13 24 24 12 25 25 17 26 26 18 27 27 9 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">104.3517 106.5416 120.3812 121.4519 119.5796 118.9685 121.9704 108.3466 129.683 120.4724 120.1678 119.3598 120.4306 118.4292 121.1402 108.9078 116.168 134.9242 119.3077 119.3183 121.374 111.8521 115.201 132.9468 120.2541 119.7506 119.9953 120.3092 119.7374 119.9534 119.5652 120.1513 120.2835 120.4129 119.4446 120.1425 120.1009 118.1801 121.719 121.4807 121.3614 117.1579 119.8986 120.0515 120.0498 120.2395 119.967 119.7936 120.0404 119.9783 119.9813</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">10 10 8 8 10 10 5 5 16 16 10 10 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 20 20 4 4 21 21 15 15 16 16 14 14 16 16 14 14 15 15 6 6 23 23 7 7 24 24 9 9 26 26 9 9 27 27 14 14 29 29 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">8 8 10 10 5 5 10 10 10 10 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 22 2 3 4 8 1 3 1 2 9 28 2 8 2 8 11 20 11 20 12 21 12 21 1 22 1 22 13 23 13 23 13 24 13 24 17 26 17 26 18 27 18 27 3 28 3 28 12 25 12 25 11 25 11 25 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">0.0156 -179.9314 -0.1051 179.9628 179.9027 -0.135 0.1491 -179.9348 179.5684 -0.3455 179.9589 -0.0992 179.8659 -0.0876 -0.1494 179.8971 179.992 0.0052 0.0072 180.0205 -179.9877 -0.0031 -0.0027 179.9819 0.0719 180.0048 -179.9697 -0.0368 -0.0107 179.9954 179.9762 -0.0178 0.0015 -179.9946 -179.9826 0.0213 0.0022 -180.0 -179.9958 0.002 0.0045 -179.9947 -179.9975 0.0033 179.8745 -0.0698 -0.1235 179.9322 0.0094 -179.9905 -179.9966 0.0035 -0.0049 179.995 179.9913 -0.0089 -0.0028 -179.9955 179.9995 0.0068 -0.0108 179.9913 179.9884 -0.0096 -0.0034 179.9971 179.9893 -0.0102 0.0102 -179.9903 -179.9918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.448957"
                                 y3="2.130955"
                                 z3="0.029071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.927866"
                                 y3="-0.102564"
                                 z3="-0.00961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.453251"
                                 y3="0.767099"
                                 z3="0.00185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.448594"
                                 y3="-0.027225"
                                 z3="-0.006389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.141491"
                                 y3="0.625705"
                                 z3="0.005306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.601483"
                                 y3="0.700582"
                                 z3="0.338636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.56327"
                                 y3="-1.382366"
                                 z3="-0.364105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.829249"
                                 y3="1.975391"
                                 z3="0.027572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.562798"
                                 y3="-0.38498"
                                 z3="0.005984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.05366"
                                 y3="0.806433"
                                 z3="0.006262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.851744"
                                 y3="0.078085"
                                 z3="0.318172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.817233"
                                 y3="-1.996282"
                                 z3="-0.381183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.96277"
                                 y3="-1.268631"
                                 z3="-0.042175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.223866"
                                 y3="-1.628206"
                                 z3="0.016716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.314554"
                                 y3="0.801962"
                                 z3="-0.010701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.086835"
                                 y3="-0.373329"
                                 z3="0.012844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.618046"
                                 y3="-1.67714"
                                 z3="0.010676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.711016"
                                 y3="0.744659"
                                 z3="-0.016626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.363071"
                                 y3="-0.491437"
                                 z3="-0.005994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.524983"
                                 y3="1.746494"
                                 z3="0.628006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.667458"
                                 y3="-1.950031"
                                 z3="-0.624227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.371266"
                                 y3="2.893257"
                                 z3="0.037184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.74236"
                                 y3="0.644522"
                                 z3="0.585633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.901863"
                                 y3="-3.045796"
                                 z3="-0.659214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.938694"
                                 y3="-1.750143"
                                 z3="-0.057258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.650667"
                                 y3="-2.555002"
                                 z3="0.02983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.801566"
                                 y3="1.768384"
                                 z3="-0.01898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.602726"
                                 y3="-1.368955"
                                 z3="0.027598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.128201"
                                 y3="-2.639387"
                                 z3="0.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.290092"
                                 y3="1.667406"
                                 z3="-0.02955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.451831"
                                 y3="-0.533963"
                                 z3="-0.010628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,17,18,11,12,14,15,6,7,16,8,9,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:31ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;;s1s2s3;s6;s7;s11s12;s9;s9;s3s9;s14;s15;s17s18;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3295788 0.1255436 0.1150208</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9022 -0.9984 2.2064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.0256 -1.0633 -17.9622 -6.9022 -0.9984 2.2064</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.2593 3.6602 1.2893 -7.1922 -1.5369 9.4545 -1.5580 9.5127 -2.7700 -11.0477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9118.4592 -1001.4455 -149.3976 9.4233 -72.7973 -35.4689 -18.5352 4.5791 -37.1025 -1726.3008 -2047.1211 -221.1884 36.7166 14.5483 0.8472</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>
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                                 x3="-0.474957"
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                                 z3="0.206347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.889199"
                                 y3="0.037661"
                                 z3="0.019044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
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                                 z3="0.078989">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.412939"
                                 y3="0.018227"
                                 z3="0.026491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.123805"
                                 y3="0.725276"
                                 z3="0.081293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a6"
                                 x3="-4.647474"
                                 y3="0.720256"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.645037"
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                           <atom elementType="H"
                                 id="a29"
                                 x3="5.991178"
                                 y3="-2.75623"
                                 z3="-0.225853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.366598"
                                 y3="1.56584"
                                 z3="0.094944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.428702"
                                 y3="-0.702467"
                                 z3="-0.081068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,17,18,11,12,14,15,6,7,16,8,9,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:31ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;;s1s2s3;s6;s7;s11s12;s9;s9;s3s9;s14;s15;s17s18;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.293971 0.000000 2.366177 2.485512 0.000000 3.715842 2.523826 4.933357 0.000000 2.273898 1.414546 3.568453 1.471322 0.000000 4.458112 3.820472 6.090461 1.421731 2.523700 0.000000 4.733063 2.921888 5.390446 1.420837 2.499490 2.448843 0.000000 1.399573 2.278081 3.510263 2.594720 1.395120 3.107115 3.836435 0.000000 4.792370 4.419385 2.429811 6.935373 5.740703 8.231695 7.020554 5.910508 0.000000 1.430061 1.338691 1.372121 3.610734 2.207106 4.723813 4.230298 2.235198 3.692599 0.000000 5.854130 4.981721 7.364055 2.457949 3.812745 1.409742 2.824934 4.514999 9.390716 6.015893 0.000000 6.066069 4.332168 6.797530 2.457131 3.796798 2.823861 1.410284 5.044187 8.351143 5.637374 2.445680 0.000000 6.544016 5.193672 7.674150 2.843912 4.315107 2.449854 2.450359 5.324746 9.449898 6.404181 1.415494 1.414755 0.000000 6.058606 5.289000 3.705342 7.718661 6.684517 9.086328 7.558797 7.061438 1.423887 4.827886 10.133078 8.791521 10.008369 0.000000 5.037392 5.279509 2.896918 7.787284 6.459438 8.983059 8.072698 6.330927 1.425704 4.268967 10.235496 9.448002 10.449570 2.459165 0.000000 3.596445 2.956172 1.320194 5.471724 4.291832 6.771599 5.599709 4.570896 1.463803 2.336220 7.927536 6.954871 8.013128 2.492262 2.519598 0.000000 7.251346 6.667656 4.886972 9.118519 8.050167 10.477251 8.967100 8.341723 2.459369 6.109675 11.539296 10.189962 11.416097 1.410060 2.835710 3.789427 0.000000 6.419550 6.655511 4.302148 9.172265 7.860113 10.383738 9.399426 7.729738 2.454111 5.674254 11.625043 10.756459 11.800080 2.828248 1.406599 3.802020 2.454789 0.000000 7.406797 7.255597 5.126859 9.770546 8.566680 11.065783 9.800666 8.634890 2.836226 6.464784 12.224603 11.094314 12.244031 2.445365 2.449928 4.299845 1.415047 1.418922 0.000000 4.207607 4.167218 6.164543 2.188634 2.757593 1.096406 3.446821 2.808829 8.455055 4.801250 2.169128 3.920219 3.438468 9.440271 9.049003 7.024143 10.799223 10.455286 11.259258 0.000000 4.679221 2.532471 4.838102 2.167247 2.686916 3.433175 1.094376 4.080490 6.190690 3.864731 3.919163 2.186968 3.448828 6.605412 7.339880 4.825989 8.005603 8.616398 8.912109 4.342444 0.000000 2.115094 3.353577 4.434471 3.121793 2.293317 3.145949 4.500723 1.084479 6.861538 3.247605 4.515834 5.544356 5.557477 8.066130 7.151496 5.574936 9.312160 8.529253 9.518350 2.481049 4.930630 0.000000 6.568312 5.950878 8.262108 3.448232 4.693971 2.172756 3.920616 5.182342 10.370262 6.896415 1.095685 3.439877 2.180564 11.163273 11.152812 8.906911 12.565224 12.551845 13.206473 2.491012 5.014820 4.971552 0.000000 6.901985 4.966132 7.348942 3.447365 4.671192 3.919546 2.173103 5.987595 8.646658 6.302711 3.439713 1.095686 2.179451 8.916130 9.840745 7.321753 10.284754 11.090642 11.294681 5.015905 2.519755 6.565901 4.347120 0.000000 7.636587 6.263402 8.747764 3.939490 5.410677 3.442225 3.443537 6.402806 10.464030 7.490573 2.182152 2.182903 1.095579 10.960380 11.498670 9.040690 12.362445 12.837304 13.237057 4.341003 4.357435 6.583422 2.513551 2.514306 0.000000 6.259602 5.087001 4.016436 7.366137 6.501233 8.772070 7.017444 7.087870 2.183466 4.909180 9.709002 8.160847 9.444513 1.097265 3.452000 2.699179 2.178561 3.925497 3.441367 9.244637 5.999141 8.140978 10.770674 8.175465 10.343368 0.000000 4.351914 5.044885 2.559430 7.469106 6.061529 8.558771 7.942175 5.715972 2.169069 3.861401 9.874100 9.345739 10.231669 3.440408 1.094639 2.719691 3.930011 2.189927 3.453228 8.502131 7.332355 6.432936 10.728754 9.852053 11.306851 4.341049 0.000000 4.015972 2.679628 2.118890 5.046012 4.093902 6.426795 4.915621 4.704481 2.201725 2.601235 7.454448 6.201049 7.364507 2.678640 3.493041 1.107042 4.085976 4.654881 4.893886 6.845246 4.021941 5.772627 8.487053 6.450692 8.345256 2.413717 3.814208 0.000000 8.211158 7.430032 5.847209 9.808093 8.835619 11.196803 9.521471 9.237007 3.451688 7.002858 12.185874 10.669406 11.952784 2.175961 3.931010 4.666680 1.095303 3.447640 2.180433 11.593199 8.508457 10.237167 13.236431 10.658517 12.852144 2.509559 5.025304 4.770878 0.000000 6.880270 7.415368 4.970844 9.901472 8.531921 11.046484 10.238497 8.244694 3.447589 6.325041 12.334600 11.617879 12.601290 3.923730 2.172101 4.688485 3.445454 1.095499 2.181324 11.025529 9.511629 8.951909 13.219155 12.010018 13.657217 5.020986 2.529375 5.622617 4.350188 0.000000 8.454713 8.351364 6.201854 10.866101 9.659979 12.160938 10.882821 9.704221 3.932000 7.548296 13.319805 12.165974 13.328583 3.438067 3.440845 5.395610 2.180055 2.183577 1.095776 12.346341 9.981083 10.569272 14.302238 12.340738 14.315393 4.346714 4.360517 5.970181 2.511052 2.510829 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2173590 0.1278703 0.1157161</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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 7832 LenP2D= 25342.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 8.85D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31.</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">-800.289997895641</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.328516039462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038518143821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.474627981683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146111942221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.907930659944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.566697321739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.470571704481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.562641044537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536027702932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065455998451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536641756900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000614053968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536767423670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125666771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536781219583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013795913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536788342298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007122715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536792041292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003698994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536792153619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536792158939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536792254131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536792262171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536792262301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536792262371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.536792262371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-800.536792262</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.972039060632e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.222572477516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.444958253752e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.57801836e-02 -3.67356996e-01 1.81249379e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 7 7 6 6 6 6 6 6 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">0.002753858 0.002601955 0.000335173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005865342 -0.003351703 -0.001150155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027921682 0.004088441 0.000222050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008927255 0.005180345 0.000079354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005731823 -0.003204605 -0.000113060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002377928 0.004226679 0.000508984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007996671 -0.006310638 -0.001560278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001716870 0.001071355 0.000997076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019799726 -0.004815124 0.000095964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018073365 0.001087873 -0.000443913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006990977 0.007619905 0.002352941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000213470 -0.009092025 -0.002367215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009944975 -0.005535336 -0.000338545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001714603 -0.006171473 0.000075806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000110969 0.014773526 -0.000178154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017721353 -0.008386660 -0.000139063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005477381 -0.010049220 0.000083904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013535 0.011342548 -0.000119101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012144288 -0.003834792 -0.000019477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633242 0.005042806 0.001913028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002404808 0.000748710 -0.000093833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010726329 0.010034687 -0.000374053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003850705 0.002389024 0.001298725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375411 -0.004308134 -0.001218464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004528169 -0.002145066 0.000042966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003622004 -0.003513441 0.000063315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002406781 -0.001194170 0.000029296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004178484 0.002394575 0.000045184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149514 -0.003760960 0.000034445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002265331 0.003371492 -0.000047025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004238697 -0.000300574 -0.000015875</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027921682</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006316301</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">-800.542580328362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542610642799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030314437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542610418405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000224394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542610812280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000393876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542610846211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542610854524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542610854848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542610854899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542610854915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-800.542610855</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.966184300773e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.212909217081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.440475490869e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1836.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T09:59:15.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O N N C C C C C C 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="31">-0.185308 -0.126105 -0.004710 0.364933 0.112054 -0.378396 -0.388981 -0.274891 0.430380 -0.012591 -0.241893 -0.232804 -0.242870 -0.366214 -0.366287 -0.348838 -0.235362 -0.223901 -0.230830 0.229980 0.269924 0.279030 0.230690 0.231905 0.233927 0.235829 0.282121 0.252229 0.234594 0.235957 0.236431</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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                           <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">11  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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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">18  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">19  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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13247 0.85915 0.96725 0.88920 1.04661 1.15267 1.20041 0.18523 0.31530 0.44697 1.15978 0.83026 0.88579 0.77363 0.90199 1.12504 0.88902 -0.03878 0.31118 0.30209 1.15962 0.83043 0.88043 0.71396 0.97317 1.12431 0.86704 0.03918 0.13104 0.28510 1.17435 0.81387 0.75476 0.45606 0.90108 0.92215 0.78497 -0.16687 -0.19993 0.20880 1.17436 0.81395 0.76514 0.39494 0.88308 0.88641 0.82245 -0.11614 0.00960 0.24344 1.17437 0.81402 0.75030 0.55788 0.91487 0.93418 0.76575 0.03175 0.17294 0.24766 1.17438 0.81400 0.75296 0.55980 0.95108 0.91265 0.74700 0.13802 0.10008 0.23161 1.17438 0.81406 0.76523 0.49800 0.73741 0.97408 0.85131 0.06703 0.14424 0.23450 1.17437 0.81394 0.75845 0.42222 0.90624 0.92317 0.77671 -0.14544 -0.27388 0.21471 1.17438 0.81418 0.78884 0.29196 0.90302 0.76236 0.86429 0.04890 0.16530 0.19919 1.17441 0.81412 0.75430 0.52767 0.93277 0.91786 0.75452 0.11525 0.00321 0.24427 1.17441 0.81412 0.75420 0.53196 0.91331 0.93969 0.75155 -0.05336 0.15654 0.24714 1.17443 0.81416 0.75622 0.52818 0.93267 0.91468 0.75232 0.10591 0.01860 0.24365 1.17441 0.81404 0.75502 0.55461 0.93154 0.92697 0.74415 0.08686 0.12359 0.24555 1.17440 0.81399 0.75624 0.56879 0.92496 0.94689 0.73020 0.05171 0.18052 0.21606 1.17445 0.81401 0.77107 0.55205 0.93718 0.91417 0.71196 0.05686 0.20834 0.20711 1.17441 0.81415 0.75511 0.52770 0.91719 0.93516 0.75468 0.00093 0.11081 0.24212 1.17442 0.81413 0.75576 0.52624 0.92608 0.92876 0.74996 0.02602 0.07484 0.24493 1.17445 0.81415 0.75958 0.52929 0.94293 0.91107 0.73701 0.14832 -0.02809 0.23733 0.51777 0.26317 0.51226 0.21627 0.50972 0.22119 0.51610 0.25735 0.51604 0.25652 0.51578 0.25431 0.51469 0.25260 0.51024 0.20754 0.51152 0.23435 0.51548 0.25244 0.51521 0.25214 0.51529 0.25158</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O N N C C C C C C 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="31">-0.195264 -0.140009 -0.004299 0.350756 0.122775 -0.363705 -0.381605 -0.260227 0.429498 -0.012421 -0.238393 -0.229578 -0.240821 -0.356738 -0.363786 -0.347197 -0.232262 -0.221125 -0.226045 0.219060 0.271468 0.269091 0.226550 0.227446 0.229905 0.232718 0.282227 0.254128 0.232081 0.232642 0.233130</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.44170082e-01 -4.55102948e-01 -3.55864377e-02</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">0.3664 -1.1568 -0.0905</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2168</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.8828 -98.8598 -117.0043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6518 -0.8071 1.4872</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.0328 -0.9442 -19.0887 -7.6518 -0.8071 1.4872</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.7401 -7.1250 -1.8593 -11.6236 -1.6121 -1.3897 1.7525 8.3755 -3.0335 -1.7146</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8888.4829 -1097.5450 -135.2995 -9.3152 8.5982 -23.7775 -30.9007 25.3185 -48.9728 -1700.0769 -2039.1177 -241.5466 27.2478 3.3248 4.8531</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">-800.5426109</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.864E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.182E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.8939124,-0.7019654,-14.191947,-5.6889176,-0.6000276,1.1056999</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1441701 -0.4551029 -0.0355864</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.47495712"
                        y3="2.28613281"
                        z3="0.20634677">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000310062 0.000053174 -0.000171449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000212629 -0.000037456 -0.000294558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028572 0.000032353 -0.000005336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000079803 -0.000036633 0.000004309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000129363 0.000099582 0.000190783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000090330 -0.000020802 -0.000007117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014892 0.000021172 -0.000009481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000091872 -0.000123003 -0.000048768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000079500 0.000037313 -0.000025539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000314150 0.000043441 0.000313183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000028590 0.000042551 -0.000000409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035442 0.000005080 0.000005238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012147 -0.000031577 -0.000000511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000048955 -0.000029151 -0.000008610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000051113 -0.000010353 -0.000005041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000105456 -0.000063101 0.000060335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000043749 -0.000030829 0.000000816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000055131 -0.000026726 -0.000002572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006131 0.000064767 0.000002359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016695 0.000012552 0.000014438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000934 0.000001368 0.000006464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000029069 -0.000014922 0.000009054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002767 0.000005140 0.000001143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003566 -0.000005789 -0.000003338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003806 -0.000004158 -0.000000422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014026 0.000001303 -0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010473 0.000004045 0.000002131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000040706 0.000012264 -0.000023455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005601 0.000000275 -0.000001198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007338 0.000010064 0.000001361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005856 -0.000011946 -0.000002394</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.88919852"
                        y3="0.03766114"
                        z3="0.01904359"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.44024595"
                        y3="0.90245181"
                        z3="0.07898934"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.41293915"
                        y3="0.01822654"
                        z3="0.02649128"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.12380471"
                        y3="0.72527551"
                        z3="0.08129344"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.64747383"
                        y3="0.72025564"
                        z3="0.09280061"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.4319094"
                        y3="-1.39722245"
                        z3="-0.09567003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.86076064"
                        y3="2.09056349"
                        z3="0.19599996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.51171909"
                        y3="-0.36279198"
                        z3="-0.03119313"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.06979256"
                        y3="0.96887153"
                        z3="0.09169175"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.87085744"
                        y3="0.02187889"
                        z3="0.03826326"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.6573325"
                        y3="-2.09312378"
                        z3="-0.15008131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.88222217"
                        y3="-1.38831755"
                        z3="-0.08355167"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.12274165"
                        y3="-1.6450367"
                        z3="-0.13096254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.33514781"
                        y3="0.79820841"
                        z3="0.05050245"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.05134453"
                        y3="-0.26404411"
                        z3="-0.01459547"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.52740746"
                        y3="-1.7669482"
                        z3="-0.14885168"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.73597631"
                        y3="0.67225477"
                        z3="0.03219059"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.33698645"
                        y3="-0.60923816"
                        z3="-0.06732686"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.65578601"
                        y3="1.8125893"
                        z3="0.18684063"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.47656154"
                        y3="-1.9286454"
                        z3="-0.14626626"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.47044676"
                        y3="2.98406324"
                        z3="0.27369448"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.81535488"
                        y3="0.57480552"
                        z3="0.09043678"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.65870532"
                        y3="-3.18475362"
                        z3="-0.24426656"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.83394942"
                        y3="-1.9293457"
                        z3="-0.12594063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.49114769"
                        y3="-2.54008494"
                        z3="-0.19396373"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.84604756"
                        y3="1.77453202"
                        z3="0.12670837"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.48012289"
                        y3="-1.20986495"
                        z3="-0.08294637"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.99117768"
                        y3="-2.75622957"
                        z3="-0.22585289"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.36659829"
                        y3="1.56584021"
                        z3="0.09494382"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.42870249"
                        y3="-0.70246674"
                        z3="-0.08106802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,17,18,11,12,14,15,6,7,16,8,9,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:31ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;;s1s2s3;s6;s7;s11s12;s9;s9;s3s9;s14;s15;s17s18;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189634</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H12N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.47496"
                        y3="2.28613"
                        z3="0.20635"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.8892"
                        y3="0.03766"
                        z3="0.01904"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.44025"
                        y3="0.90245"
                        z3="0.07899"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.41294"
                        y3="0.01823"
                        z3="0.02649"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1238"
                        y3="0.72528"
                        z3="0.08129"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.64747"
                        y3="0.72026"
                        z3="0.0928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.43191"
                        y3="-1.39722"
                        z3="-0.09567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.86076"
                        y3="2.09056"
                        z3="0.1960"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.51172"
                        y3="-0.36279"
                        z3="-0.03119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.06979"
                        y3="0.96887"
                        z3="0.09169"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.87086"
                        y3="0.02188"
                        z3="0.03826"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.65733"
                        y3="-2.09312"
                        z3="-0.15008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.88222"
                        y3="-1.38832"
                        z3="-0.08355"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.12274"
                        y3="-1.64504"
                        z3="-0.13096"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.33515"
                        y3="0.79821"
                        z3="0.0505"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.05134"
                        y3="-0.26404"
                        z3="-0.0146"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.52741"
                        y3="-1.76695"
                        z3="-0.14885"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.73598"
                        y3="0.67226"
                        z3="0.03219"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.33699"
                        y3="-0.60924"
                        z3="-0.06733"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.65579"
                        y3="1.81259"
                        z3="0.18684"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.47656"
                        y3="-1.92865"
                        z3="-0.14627"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.47045"
                        y3="2.98406"
                        z3="0.27369"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.81536"
                        y3="0.57481"
                        z3="0.09044"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.65871"
                        y3="-3.18475"
                        z3="-0.24427"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.83395"
                        y3="-1.92935"
                        z3="-0.12594"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.49115"
                        y3="-2.54009"
                        z3="-0.19396"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.84605"
                        y3="1.77453"
                        z3="0.12671"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.48012"
                        y3="-1.20987"
                        z3="-0.08295"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.99118"
                        y3="-2.75623"
                        z3="-0.22585"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.3666"
                        y3="1.56584"
                        z3="0.09494"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.4287"
                        y3="-0.70247"
                        z3="-0.08107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C 16 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</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/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,17,18,11,12,14,15,6,7,16,8,9,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:31ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;;s1s2s3;s6;s7;s11s12;s9;s9;s3s9;s14;s15;s17s18;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-2700.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=000189634-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">000189634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 14 14 12 12 12 12 12 12 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="31">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 2 2 0 0 0 0 0 0 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000311 0.000083 0.034955 0.009911</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">-1.534107e-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">1175.2726997345</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.474957"
                                 y3="2.286133"
                                 z3="0.206347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.889199"
                                 y3="0.037661"
                                 z3="0.019044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.440246"
                                 y3="0.902452"
                                 z3="0.078989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.412939"
                                 y3="0.018227"
                                 z3="0.026491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.123805"
                                 y3="0.725276"
                                 z3="0.081293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.647474"
                                 y3="0.720256"
                                 z3="0.092801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.431909"
                                 y3="-1.397222"
                                 z3="-0.09567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.860761"
                                 y3="2.090563"
                                 z3="0.1960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.511719"
                                 y3="-0.362792"
                                 z3="-0.031193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.069793"
                                 y3="0.968872"
                                 z3="0.091692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.870857"
                                 y3="0.021879"
                                 z3="0.038263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.657332"
                                 y3="-2.093124"
                                 z3="-0.150081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.882222"
                                 y3="-1.388318"
                                 z3="-0.083552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.122742"
                                 y3="-1.645037"
                                 z3="-0.130963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.335148"
                                 y3="0.798208"
                                 z3="0.050502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.051345"
                                 y3="-0.264044"
                                 z3="-0.014595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.527407"
                                 y3="-1.766948"
                                 z3="-0.148852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.735976"
                                 y3="0.672255"
                                 z3="0.032191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.336986"
                                 y3="-0.609238"
                                 z3="-0.067327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.655786"
                                 y3="1.812589"
                                 z3="0.186841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.476562"
                                 y3="-1.928645"
                                 z3="-0.146266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.470447"
                                 y3="2.984063"
                                 z3="0.273694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.815355"
                                 y3="0.574806"
                                 z3="0.090437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.658705"
                                 y3="-3.184754"
                                 z3="-0.244267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.833949"
                                 y3="-1.929346"
                                 z3="-0.125941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.491148"
                                 y3="-2.540085"
                                 z3="-0.193964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.846048"
                                 y3="1.774532"
                                 z3="0.126708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.480123"
                                 y3="-1.209865"
                                 z3="-0.082946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.991178"
                                 y3="-2.75623"
                                 z3="-0.225853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.366598"
                                 y3="1.56584"
                                 z3="0.094944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.428702"
                                 y3="-0.702467"
                                 z3="-0.081068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,17,18,11,12,14,15,6,7,16,8,9,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:31ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;;s1s2s3;s6;s7;s11s12;s9;s9;s3s9;s14;s15;s17s18;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.293971 0.000000 2.366177 2.485512 0.000000 3.715842 2.523826 4.933357 0.000000 2.273898 1.414546 3.568453 1.471322 0.000000 4.458112 3.820472 6.090461 1.421731 2.523700 0.000000 4.733063 2.921887 5.390445 1.420837 2.499490 2.448843 0.000000 1.399574 2.278081 3.510263 2.594719 1.395120 3.107115 3.836433 0.000000 4.792370 4.419385 2.429811 6.935372 5.740703 8.231695 7.020554 5.910508 0.000000 1.430061 1.338692 1.372120 3.610734 2.207107 4.723814 4.230298 2.235198 3.692599 0.000000 5.854130 4.981720 7.364054 2.457949 3.812744 1.409741 2.824934 4.514998 9.390715 6.015893 0.000000 6.066069 4.332167 6.797529 2.457131 3.796798 2.823862 1.410284 5.044187 8.351142 5.637374 2.445681 0.000000 6.544016 5.193671 7.674150 2.843912 4.315107 2.449855 2.450359 5.324745 9.449898 6.404181 1.415494 1.414755 0.000000 6.058606 5.289001 3.705343 7.718661 6.684518 9.086329 7.558797 7.061439 1.423887 4.827887 10.133078 8.791521 10.008369 0.000000 5.037392 5.279510 2.896918 7.787284 6.459438 8.983060 8.072698 6.330927 1.425703 4.268967 10.235496 9.448001 10.449570 2.459165 0.000000 3.596445 2.956173 1.320194 5.471724 4.291832 6.771599 5.599709 4.570897 1.463803 2.336221 7.927536 6.954871 8.013129 2.492262 2.519598 0.000000 7.251345 6.667656 4.886972 9.118519 8.050167 10.477251 8.967099 8.341723 2.459369 6.109675 11.539295 10.189961 11.416096 1.410059 2.835710 3.789426 0.000000 6.419550 6.655511 4.302148 9.172264 7.860113 10.383738 9.399425 7.729738 2.454111 5.674253 11.625042 10.756458 11.800080 2.828248 1.406598 3.802019 2.454789 0.000000 7.406797 7.255597 5.126858 9.770545 8.566680 11.065783 9.800665 8.634890 2.836225 6.464784 12.224602 11.094314 12.244030 2.445364 2.449927 4.299844 1.415047 1.418923 0.000000 4.207607 4.167218 6.164543 2.188633 2.757593 1.096405 3.446821 2.808829 8.455055 4.801251 2.169128 3.920218 3.438468 9.440272 9.049003 7.024143 10.799222 10.455286 11.259258 0.000000 4.679221 2.532471 4.838102 2.167247 2.686916 3.433175 1.094376 4.080489 6.190690 3.864732 3.919162 2.186967 3.448827 6.605413 7.339880 4.825990 8.005603 8.616398 8.912109 4.342443 0.000000 2.115094 3.353577 4.434471 3.121792 2.293316 3.145948 4.500722 1.084479 6.861538 3.247605 4.515833 5.544356 5.557477 8.066130 7.151496 5.574936 9.312160 8.529253 9.518350 2.481048 4.930629 0.000000 6.568312 5.950878 8.262108 3.448232 4.693971 2.172756 3.920617 5.182342 10.370262 6.896416 1.095686 3.439878 2.180565 11.163274 11.152812 8.906911 12.565224 12.551844 13.206473 2.491012 5.014820 4.971552 0.000000 6.901986 4.966132 7.348942 3.447366 4.671193 3.919546 2.173104 5.987595 8.646658 6.302711 3.439714 1.095687 2.179451 8.916130 9.840745 7.321753 10.284754 11.090642 11.294681 5.015905 2.519754 6.565901 4.347121 0.000000 7.636587 6.263401 8.747764 3.939491 5.410677 3.442225 3.443537 6.402805 10.464030 7.490573 2.182152 2.182903 1.095579 10.960380 11.498670 9.040690 12.362444 12.837303 13.237056 4.341003 4.357434 6.583422 2.513552 2.514306 0.000000 6.259602 5.087002 4.016437 7.366137 6.501234 8.772071 7.017444 7.087870 2.183466 4.909180 9.709002 8.160847 9.444513 1.097265 3.451999 2.699179 2.178561 3.925497 3.441366 9.244637 5.999141 8.140978 10.770675 8.175465 10.343368 0.000000 4.351915 5.044886 2.559430 7.469106 6.061530 8.558771 7.942174 5.715973 2.169069 3.861401 9.874100 9.345739 10.231670 3.440408 1.094639 2.719691 3.930010 2.189926 3.453228 8.502132 7.332355 6.432937 10.728754 9.852054 11.306851 4.341049 0.000000 4.015972 2.679629 2.118890 5.046013 4.093903 6.426795 4.915620 4.704481 2.201725 2.601235 7.454448 6.201049 7.364507 2.678641 3.493041 1.107043 4.085975 4.654881 4.893885 6.845246 4.021941 5.772627 8.487053 6.450691 8.345256 2.413717 3.814208 0.000000 8.211158 7.430033 5.847210 9.808094 8.835619 11.196804 9.521471 9.237008 3.451689 7.002858 12.185874 10.669406 11.952785 2.175961 3.931010 4.666680 1.095304 3.447640 2.180433 11.593199 8.508458 10.237168 13.236432 10.658517 12.852144 2.509559 5.025305 4.770879 0.000000 6.880269 7.415368 4.970843 9.901471 8.531921 11.046484 10.238496 8.244694 3.447588 6.325040 12.334599 11.617878 12.601290 3.923730 2.172101 4.688484 3.445454 1.095498 2.181324 11.025529 9.511629 8.951909 13.219155 12.010017 13.657216 5.020986 2.529374 5.622617 4.350188 0.000000 8.454712 8.351364 6.201854 10.866101 9.659979 12.160937 10.882820 9.704221 3.932000 7.548295 13.319804 12.165973 13.328582 3.438066 3.440845 5.395609 2.180054 2.183577 1.095776 12.346341 9.981083 10.569272 14.302238 12.340737 14.315392 4.346713 4.360517 5.970180 2.511052 2.510829 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H12N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.483478"
                                 y3="-2.305393"
                                 z3="-0.004432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.886182"
                                 y3="-0.047047"
                                 z3="-0.00104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.438833"
                                 y3="-0.925724"
                                 z3="0.001045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.409809"
                                 y3="-0.015403"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.12431"
                                 y3="-0.731138"
                                 z3="-0.001595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.647952"
                                 y3="-0.714194"
                                 z3="-0.003402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.421502"
                                 y3="1.405376"
                                 z3="0.005421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.868276"
                                 y3="-2.102559"
                                 z3="-0.004673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.516771"
                                 y3="0.3337"
                                 z3="-0.001479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.068037"
                                 y3="-0.985964"
                                 z3="-0.000681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.867745"
                                 y3="-0.007458"
                                 z3="-0.001605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.643346"
                                 y3="2.109644"
                                 z3="0.007304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.871859"
                                 y3="1.408019"
                                 z3="0.003858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.134326"
                                 y3="1.61667"
                                 z3="-0.009947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.334296"
                                 y3="-0.834276"
                                 z3="0.009305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.055885"
                                 y3="0.241381"
                                 z3="-0.004069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.53962"
                                 y3="1.732464"
                                 z3="-0.007753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.735775"
                                 y3="-0.714399"
                                 z3="0.011602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.343311"
                                 y3="0.567851"
                                 z3="0.002985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.661879"
                                 y3="-1.810503"
                                 z3="-0.007249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.463422"
                                 y3="1.934274"
                                 z3="0.008324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.482545"
                                 y3="-2.996297"
                                 z3="-0.006182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.815085"
                                 y3="-0.557972"
                                 z3="-0.004355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.639107"
                                 y3="3.205315"
                                 z3="0.011393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.820804"
                                 y3="1.955554"
                                 z3="0.005405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.507284"
                                 y3="2.517081"
                                 z3="-0.018253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.840222"
                                 y3="-1.811049"
                                 z3="0.015609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.489479"
                                 y3="1.192524"
                                 z3="-0.01146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.00843"
                                 y3="2.722346"
                                 z3="-0.01423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.361853"
                                 y3="-1.613327"
                                 z3="0.020039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.435509"
                                 y3="0.656318"
                                 z3="0.004653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,17,18,11,12,14,15,6,7,16,8,9,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:31ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;;s1s2s3;s6;s7;s11s12;s9;s9;s3s9;s14;s15;s17s18;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2173589 0.1278703 0.1157161</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= 9591 NPrTT= 49890 LenC2= 7832 LenP2D= 25342.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 8.85D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31.</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">-800.312614071943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.345055164023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032441092080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.477568930612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132513766589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.937568965745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.539999964867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.480897812417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.543328846672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.541398783093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060500970677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542403421227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001004638134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542565650520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162229293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542588802031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023151511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542596092970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007290939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542606476272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010383302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542606637746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542606579137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542606754079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542606763160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542606763406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542606763465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.542606763472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-800.542606763</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.966184314037e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.212909249355e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.440475511454e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   402653184 MDV=   137867750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867750 LenY=   137821513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652656 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=269605004.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 1.52D+03 3.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 2.06D+02 3.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 1.19D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 9.60D-04 4.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 3.00D-07 4.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 2.04D-11 5.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 2.25D-15 6.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 471 with 96 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 237.26 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">440.714 17.912 199.571 0.121 -0.125 71.499</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">780.441 76.858 477.452 0.330 -0.308 106.071</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">PT1655.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T10:06:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.84116 -14.01766 -14.01143 -10.01475 -9.96680 -9.96056 -9.95276 -9.92853 -9.92584 -9.92266 -9.92234 -9.91978 -9.91812 -9.91535 -9.91253 -9.91108 -9.90997 -9.90897 -9.90543 -1.04266 -0.88331 -0.85060 -0.78990 -0.78097 -0.72361 -0.70131 -0.68757 -0.67855 -0.66962 -0.61548 -0.58412 -0.56471 -0.55650 -0.54015 -0.53316 -0.50632 -0.48675 -0.46893 -0.45918 -0.43976 -0.42678 -0.42464 -0.41877 -0.40033 -0.39822 -0.38827 -0.38454 -0.38061 -0.37571 -0.35647 -0.34779 -0.33808 -0.32145 -0.32134 -0.31221 -0.31100 -0.30339 -0.29193 -0.26059 -0.24452 -0.23952 -0.23058 -0.22973 -0.22690 -0.19685</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.11332 -0.06669 -0.04900 -0.04063 -0.02928 0.00989 0.03750 0.06306 0.09020 0.09467 0.09641 0.10438 0.10986 0.11411 0.12004 0.12375 0.12756 0.13168 0.13961 0.14482 0.15579 0.16386 0.16910 0.17737 0.19929 0.20489 0.21164 0.21523 0.21656 0.23165 0.24117 0.24213 0.25882 0.26017 0.26499 0.27154 0.27425 0.27840 0.28998 0.29030 0.30377 0.30523 0.31975 0.32065 0.32408 0.32882 0.33319 0.34084 0.34514 0.35042 0.35439 0.35779 0.36599 0.37382 0.37575 0.38291 0.38579 0.38984 0.39391 0.39810 0.39946 0.40721 0.41188 0.41345 0.41728 0.43294 0.43633 0.43752 0.45139 0.46415 0.46898 0.47492 0.47728 0.49624 0.50396 0.51451 0.54753 0.55609 0.58265 0.58529 0.60147 0.60372 0.61599 0.62637 0.63854 0.64391 0.65224 0.65907 0.66013 0.67049 0.69125 0.69831 0.70814 0.73731 0.74428 0.76220 0.79708 0.85471 0.86450 0.88005 0.89399 0.90510 0.91964 0.93756 0.94168 0.95199 0.95786 0.97819 0.99324 1.00381 1.03809 1.04655 1.07916 1.09885 1.12775 1.14174 1.15615 1.16519 1.19995 1.22707 1.25769 1.26100 1.28426 1.32441 1.33834 1.43618 1.46934 1.47917 1.49181 1.72819 22.27227 22.34352 22.42945 22.48180 22.49755 22.54250 22.55436 22.57548 22.58740 22.61964 22.65928 22.67456 22.68179 22.70279 22.76166 22.77505 31.52269 31.53384 41.49048</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O N N C C C C C C 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="31">-0.195254 -0.139990 -0.004334 0.350749 0.122788 -0.363695 -0.381633 -0.260242 0.429494 -0.012408 -0.238385 -0.229594 -0.240825 -0.356770 -0.363747 -0.347173 -0.232245 -0.221130 -0.226058 0.219058 0.271464 0.269101 0.226557 0.227455 0.229910 0.232725 0.282225 0.254108 0.232075 0.232639 0.233136</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.195254 -0.139990 -0.004334 0.350749 0.122788 -0.144636 -0.110170 0.008859 0.429494 -0.012408 -0.011829 -0.002138 -0.010915 -0.124044 -0.081522 -0.093065 -0.000169 0.011509 0.007078</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.46460760e-01 4.55794855e-01 -2.49462391e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.40714067e+02 1.79115297e+01 1.99571407e+02 1.21080054e-01 -1.24894619e-01 7.14993465e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3139 -2.6035 -0.0009 -0.0007 0.0004 1.8098 22.1858 27.9401 41.0230</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">620911.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="87">31.86 40.17 58.91 93.31 141.37 169.68 210.40 255.11 348.95 392.32 423.83 502.35 530.17 579.72 582.87 597.09 709.20 718.90 772.41 839.59 883.54 885.82 931.77 966.57 998.86 1005.03 1013.50 1084.24 1109.31 1116.19 1134.86 1189.83 1229.04 1233.97 1293.39 1335.12 1340.04 1345.96 1412.76 1421.05 1421.66 1423.17 1433.30 1442.53 1454.57 1465.38 1469.70 1491.94 1553.24 1557.74 1577.13 1663.52 1687.88 1689.10 1700.74 1710.37 1771.87 1797.72 1846.75 1893.64 1910.66 1947.76 1989.90 2003.59 2066.31 2071.57 2104.11 2114.09 2155.04 2231.00 2256.19 2284.95 2289.85 2322.31 2332.04 4326.10 4492.73 4493.04 4505.16 4507.72 4523.86 4527.02 4544.41 4546.50 4560.50 4561.85 4707.54</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.236493</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.252518</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.191430</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-800.306114</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-800.291033</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-800.290088</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-800.351176</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">59.288</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">128.570</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.427</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.145</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">156.088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">53.326</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.999</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.432</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.972</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.213</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.304</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.489</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.134</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.721</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.357</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.784</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.579</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.448</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.577</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.170</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.537</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.086</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.464</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.952</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.459</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.944</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.438</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.909</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.266</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.855</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.251</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.659</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.169</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.572</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.067</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.479</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.002</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.426</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.999</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.423</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-202.746536</scalar>
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                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.533500e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.727134</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">47.725990</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.537124e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.730074</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.193984</scalar>
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                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.153597e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.186382</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.849841</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.646663e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.810678</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.682165</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000189634</scalar>
                  </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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2169</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.8020 -98.8459 -117.1262</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5842 0.0219 -0.0380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.1226 -0.9212 -19.2015 7.5842 0.0219 -0.0380</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.0048 11.5108 -0.0401 -12.2959 2.3528 0.1769 1.5245 -7.0142 -0.0333 -0.5493</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="65">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-800.5426068</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.865E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.3E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2364927</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2515742</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1441399 -0.455148 -0.0356361</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,17,18,11,12,14,15,6,7,16,8,9,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:31ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;;s1s2s3;s6;s7;s11s12;s9;s9;s3s9;s14;s15;s17s18;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
