<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181969</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</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="-3.18891"
                        y3="-1.68572"
                        z3="-0.41542"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.58207"
                        y3="-0.09941"
                        z3="1.29379"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.09391"
                        y3="2.06736"
                        z3="1.04107"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.12554"
                        y3="0.98039"
                        z3="0.02177"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.68179"
                        y3="-0.10112"
                        z3="0.17164"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20563"
                        y3="-0.39892"
                        z3="-0.15873"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.53936"
                        y3="-0.90455"
                        z3="-0.15982"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8533"
                        y3="-1.32676"
                        z3="-0.29337"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.83712"
                        y3="2.07868"
                        z3="-0.33215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.41338"
                        y3="1.32628"
                        z3="0.3828"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.29071"
                        y3="-0.92844"
                        z3="-0.12007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4547"
                        y3="0.4303"
                        z3="0.40487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7780"
                        y3="-2.25839"
                        z3="-0.4389"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.58979"
                        y3="-2.67876"
                        z3="-0.56547"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.71861"
                        y3="-3.1405"
                        z3="-0.66679"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.15132"
                        y3="3.2730"
                        z3="-0.98305"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.75581"
                        y3="0.18926"
                        z3="-0.68889"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.93607"
                        y3="0.46506"
                        z3="1.43327"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.67046"
                        y3="0.95187"
                        z3="0.03184"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.16089"
                        y3="1.12198"
                        z3="1.35447"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.74247"
                        y3="0.90869"
                        z3="0.90692"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.37712"
                        y3="2.38701"
                        z3="0.59491"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.59715"
                        y3="1.67733"
                        z3="-1.04448"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.59038"
                        y3="2.38395"
                        z3="0.66143"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.80802"
                        y3="-2.62748"
                        z3="-0.45763"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.44173"
                        y3="-3.36043"
                        z3="-0.69296"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.91932"
                        y3="-4.18682"
                        z3="-0.8975"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.48341"
                        y3="2.98233"
                        z3="-1.83206"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.47224"
                        y3="3.84772"
                        z3="-0.2857"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.90387"
                        y3="3.97267"
                        z3="-1.37683"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.78899"
                        y3="-0.15139"
                        z3="-1.70581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.26338"
                        y3="0.35046"
                        z3="2.26223"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.59987"
                        y3="1.34265"
                        z3="-0.33213"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.64754"
                        y3="1.65785"
                        z3="2.14498"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.46328"
                        y3="0.24995"
                        z3="1.60438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</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/C16H14N2O3/c1-2-17-10-12(16(20)21)15(19)11-6-5-7-13(14(11)17)18-8-3-4-9-18/h3-10,20H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,19,20,15,14,13,17,18,10,8,12,7,6,11,21,4,5,1,2,3/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:35O1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s4;s4;s1s8;s10s11;s7;s8;s13s14;s9;s5;s5;s17;s18s19;s2s3s12;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;/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-21453.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=000181969.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000181969</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="37">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 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 21 35 21 6 9 10 7 17 18 7 8 13 11 14 16 22 23 12 24 12 21 15 25 15 26 27 28 29 30 19 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2114 1.3678 0.9975 1.2182 1.43 1.5027 1.3815 1.4354 1.4065 1.406 1.4264 1.4143 1.4028 1.5016 1.4041 1.5233 1.1163 1.1163 1.3739 1.108 1.4658 1.4626 1.3973 1.0943 1.3912 1.0985 1.0901 1.0992 1.0979 1.1004 1.392 1.073 1.3921 1.0737 1.4276 1.0719 1.0719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">21 6 6 9 7 7 17 4 4 7 5 5 6 6 6 11 4 4 4 16 16 22 4 4 12 1 1 8 10 10 11 7 7 15 8 8 15 13 13 14 9 9 9 28 28 29 5 5 19 5 5 20 17 17 20 18 18 19 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">35 9 10 10 17 18 18 7 8 8 6 13 13 11 14 14 16 22 23 22 23 23 12 24 24 8 12 12 11 21 21 15 25 25 15 26 26 14 27 27 28 29 30 29 30 30 19 31 31 20 32 32 20 33 33 19 34 34 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">111.8519 121.7953 119.3664 118.4077 125.5912 125.2054 109.132 123.9585 118.1256 117.8699 123.0653 116.7914 120.0894 122.1201 120.6393 117.2225 112.6594 108.4317 108.8846 110.86 108.4061 107.4516 123.1934 116.9776 119.8288 121.0508 125.7199 113.2231 120.9274 117.3567 121.6426 120.8484 119.2776 119.8629 120.6788 118.3252 120.9957 119.4494 120.0584 120.4749 112.5002 113.248 110.0919 107.521 106.6575 106.4316 107.342 122.5417 130.1162 107.3581 122.4446 130.1889 108.0864 126.4166 125.4962 108.0757 126.4158 125.5071 119.5231 113.3578 127.0777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">35 35 9 9 10 10 6 6 6 10 10 10 6 6 9 9 17 17 18 18 7 7 18 18 7 7 17 17 4 4 8 8 4 4 7 7 5 5 6 6 6 6 14 14 6 6 11 11 4 4 4 22 22 22 23 23 23 4 4 24 24 1 1 8 8 10 10 11 11 7 7 25 25 8 8 26 26 5 5 31 31 5 5 32 32 17 17 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">21 21 6 6 6 6 9 9 9 9 9 9 10 10 10 10 7 7 7 7 17 17 17 17 18 18 18 18 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 21 21 21 21 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">3 12 7 8 7 8 16 22 23 16 22 23 12 24 12 24 6 13 6 13 19 31 19 31 20 32 20 32 5 13 5 13 11 14 11 14 15 25 15 25 1 12 1 12 15 26 15 26 28 29 30 28 29 30 28 29 30 11 21 11 21 10 21 10 21 2 3 2 3 14 27 14 27 13 27 13 27 20 33 20 33 19 34 19 34 18 34 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">4.009 -178.1681 25.8525 -156.6716 -161.8001 15.6758 140.3188 -96.5971 20.0249 -32.0993 90.9847 -152.3932 -9.1782 170.979 163.4286 -16.4141 -118.3637 64.3082 65.0482 -112.2799 -177.8447 2.2331 -0.795 179.2828 177.768 -1.2755 0.7042 -178.3393 7.3002 -175.4565 -170.1818 7.0616 -6.0405 175.551 171.5914 -6.8172 174.8724 -3.9093 -2.5397 178.6786 169.8425 -9.302 -11.6973 169.1582 2.0111 -178.1579 -176.4731 3.3578 -51.6727 70.5088 -170.4816 -173.3906 -51.2092 67.8005 68.8961 -168.9225 -49.9128 -7.7203 175.3441 172.1182 -4.8175 -162.9046 13.8984 16.1927 -167.0044 -160.4233 17.2021 22.6645 -159.7101 -2.435 179.0711 176.3396 -2.1543 2.7182 -178.7943 -177.1082 1.3793 0.5738 -179.7477 -179.512 0.1665 -0.3406 -179.915 178.6028 -0.9716 -0.1465 179.4328 -179.8287 -0.2495</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">197</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 10654 LenP2D= 34733.</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= 238 RedAO= T EigKep= 4.50D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 18 out of a maximum of 197</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="99">0.00103 0.00232 0.00577 0.00608 0.00870 0.01194 0.01463 0.01547 0.01596 0.01693 0.01790 0.01832 0.01896 0.01951 0.01965 0.02007 0.02055 0.02092 0.02106 0.02122 0.02136 0.02169 0.02192 0.02304 0.03451 0.04013 0.04259 0.05044 0.05212 0.05510 0.05690 0.05949 0.09793 0.13020 0.14654 0.15875 0.15971 0.15981 0.15992 0.15998 0.16000 0.16010 0.16067 0.16095 0.16153 0.16250 0.21759 0.22007 0.22128 0.23168 0.23293 0.23573 0.23966 0.24659 0.24866 0.24969 0.24984 0.25126 0.25860 0.26993 0.28810 0.30505 0.31198 0.32012 0.32314 0.32986 0.33623 0.33654 0.33832 0.33854 0.34314 0.34536 0.34858 0.35869 0.36637 0.36800 0.36913 0.36993 0.37509 0.38270 0.39247 0.40000 0.40184 0.40399 0.40712 0.43078 0.43150 0.45114 0.45418 0.45811 0.46332 0.47175 0.47799 0.48022 0.49304 0.51196 0.76166 0.79258 0.94892</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.28649415D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00035750 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">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 R34 R35 R36 R37 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">2.40448 2.62716 1.88443 2.39112 2.69941 2.85434 2.58941 2.72564 2.65134 2.65297 2.71677 2.71220 2.66418 2.84861 2.67702 2.90084 2.08417 2.08346 2.63458 2.06212 2.77456 2.80306 2.66980 2.06942 2.64958 2.06946 2.06753 2.08691 2.08613 2.08709 2.64467 2.05649 2.64521 2.05650 2.72444 2.05781 2.05784 1.87960 2.12095 2.07586 2.07951 2.19936 2.17960 1.90184 2.16777 2.05683 2.05859 2.15528 2.03126 2.09432 2.14916 2.09758 2.03632 2.00479 1.90427 1.86044 1.91536 1.90426 1.86947 2.19858 2.04158 2.04294 2.09847 2.20162 1.98309 2.08737 1.99136 2.20319 2.11904 2.05323 2.11011 2.11581 2.03107 2.13630 2.07413 2.09804 2.10998 1.96467 1.97523 1.87248 1.89819 1.88135 1.86698 1.88521 2.10768 2.29027 1.88424 2.10786 2.29056 1.87645 2.19308 2.21363 1.87693 2.19228 2.21386 2.11327 2.00148 2.16836 0.00901 3.13729 0.29392 -2.84771 -2.97448 0.16709 2.81852 -1.30605 0.70723 -0.19601 1.96260 -2.30731 -0.06832 3.08749 2.94952 -0.17785 -1.98940 1.22555 1.23463 -1.83360 -3.08457 0.06413 -0.01447 3.13423 3.08354 -0.02707 0.01244 -3.09817 0.19018 -3.02730 -2.95139 0.11432 -0.12356 3.03512 3.01801 -0.10651 3.03512 -0.06361 -0.03584 -3.13456 3.12025 -0.01974 -0.03787 3.10533 0.01947 -3.12689 -3.10612 0.03070 -0.95771 1.20348 -3.02449 -3.11042 -0.94924 1.10598 1.12941 -2.99259 -0.93737 -0.08492 3.10740 3.04244 -0.04842 -3.01863 0.06554 0.12125 -3.07776 -3.08870 0.03910 0.10759 -3.04780 -0.05330 3.13677 3.04404 -0.04908 0.06144 -3.12897 -3.07509 0.01769 0.01077 -3.13787 -3.13894 -0.00440 -0.00562 -3.13194 3.10057 -0.02575 -0.00319 3.12288 -3.13763 -0.01155</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">-0.00005 0.00004 0.00001 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">-0.00007 0.00004 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00011 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00008 0.00010 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00006 0.00003 0.00003 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00007 -0.00002 0.00003 0.00000 -0.00003 -0.00006 0.00010 -0.00006 -0.00001 0.00006 -0.00002 0.00004 -0.00006 0.00002 0.00004 0.00004 -0.00007 0.00002 0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00010 0.00004 0.00006 0.00006 0.00038 0.00027 0.00013 0.00002 -0.00074 -0.00073 -0.00074 -0.00049 -0.00047 -0.00049 0.00000 0.00005 -0.00025 -0.00019 -0.00099 -0.00086 -0.00077 -0.00064 0.00006 0.00022 -0.00012 0.00003 -0.00014 -0.00010 0.00005 0.00009 0.00015 0.00001 0.00026 0.00013 -0.00008 0.00000 -0.00018 -0.00011 -0.00016 -0.00004 -0.00003 0.00009 -0.00007 0.00011 -0.00014 0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00002 -0.00006 -0.00004 -0.00009 -0.00013 -0.00011 -0.00010 -0.00014 -0.00012 0.00004 0.00014 -0.00002 0.00009 0.00010 -0.00001 -0.00009 -0.00020 -0.00029 -0.00029 -0.00018 -0.00018 -0.00009 0.00005 -0.00021 -0.00008 0.00011 -0.00003 0.00015 0.00001 0.00015 0.00009 -0.00003 -0.00009 0.00004 -0.00004 0.00000 -0.00008 -0.00012 -0.00004 -0.00006 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">-0.00014 0.00007 0.00000 0.00005 0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00020 -0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00001 0.00005 0.00012 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00003 0.00009 0.00003 0.00003 0.00007 0.00007 -0.00009 -0.00001 0.00001 -0.00005 0.00003 0.00005 0.00001 -0.00006 -0.00003 -0.00002 0.00004 0.00011 0.00004 -0.00015 0.00006 0.00005 -0.00001 -0.00011 0.00006 -0.00004 0.00013 -0.00007 -0.00006 0.00007 0.00010 -0.00017 0.00006 -0.00001 -0.00005 0.00001 -0.00007 0.00005 0.00002 0.00005 -0.00007 -0.00005 0.00002 0.00003 0.00007 -0.00006 -0.00007 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00010 -0.00021 0.00011 0.00018 0.00014 0.00007 0.00003 -0.00019 -0.00022 0.00005 -0.00002 -0.00006 0.00031 0.00024 0.00021 0.00013 0.00014 -0.00011 -0.00011 -0.00015 -0.00006 -0.00009 0.00000 0.00034 0.00032 0.00028 0.00026 -0.00053 -0.00021 -0.00048 -0.00016 0.00002 -0.00007 0.00006 -0.00003 0.00008 0.00010 0.00005 0.00007 -0.00009 0.00000 0.00000 0.00008 0.00004 0.00013 0.00002 0.00011 -0.00007 -0.00003 -0.00005 -0.00001 -0.00060 -0.00058 -0.00065 -0.00062 -0.00059 -0.00066 -0.00053 -0.00051 -0.00058 0.00010 0.00027 0.00009 0.00026 -0.00012 -0.00031 -0.00023 -0.00042 0.00007 0.00003 0.00025 0.00020 -0.00001 0.00011 -0.00009 0.00002 0.00004 -0.00008 0.00000 -0.00013 0.00002 -0.00008 0.00004 -0.00006 0.00049 0.00022 0.00012 -0.00015 -0.00032 -0.00005 -0.00021 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">2.40434 2.62723 1.88444 2.39117 2.69944 2.85432 2.58943 2.72564 2.65129 2.65296 2.71678 2.71218 2.66419 2.84882 2.67701 2.90085 2.08414 2.08344 2.63453 2.06211 2.77461 2.80318 2.66980 2.06943 2.64963 2.06945 2.06753 2.08691 2.08614 2.08710 2.64467 2.05652 2.64521 2.05653 2.72453 2.05783 2.05787 1.87967 2.12102 2.07576 2.07950 2.19937 2.17955 1.90188 2.16781 2.05684 2.05853 2.15525 2.03125 2.09436 2.14927 2.09762 2.03617 2.00485 1.90432 1.86043 1.91524 1.90431 1.86942 2.19871 2.04152 2.04288 2.09854 2.20172 1.98292 2.08742 1.99135 2.20314 2.11905 2.05316 2.11016 2.11583 2.03112 2.13623 2.07407 2.09806 2.11001 1.96474 1.97517 1.87241 1.89820 1.88139 1.86699 1.88522 2.10765 2.29029 1.88424 2.10781 2.29060 1.87642 2.19309 2.21364 1.87691 2.19229 2.21387 2.11337 2.00126 2.16847 0.00919 3.13744 0.29399 -2.84767 -2.97466 0.16686 2.81857 -1.30607 0.70717 -0.19570 1.96285 -2.30710 -0.06820 3.08763 2.94941 -0.17796 -1.98955 1.22549 1.23455 -1.83360 -3.08423 0.06445 -0.01419 3.13449 3.08301 -0.02728 0.01196 -3.09833 0.19020 -3.02737 -2.95132 0.11429 -0.12348 3.03522 3.01805 -0.10644 3.03503 -0.06361 -0.03583 -3.13448 3.12029 -0.01961 -0.03785 3.10544 0.01940 -3.12692 -3.10617 0.03069 -0.95831 1.20290 -3.02513 -3.11104 -0.94983 1.10532 1.12888 -2.99310 -0.93795 -0.08482 3.10767 3.04253 -0.04816 -3.01875 0.06523 0.12103 -3.07818 -3.08863 0.03913 0.10783 -3.04759 -0.05330 3.13688 3.04395 -0.04906 0.06149 -3.12904 -3.07509 0.01757 0.01079 -3.13795 -3.13890 -0.00446 -0.00514 -3.13172 3.10069 -0.02590 -0.00351 3.12283 -3.13784 -0.01150</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">0.000058 0.000013 0.001561 0.000357</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">-6.910989e-08</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="37">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 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 21 35 21 6 9 10 7 17 18 7 8 13 11 14 16 22 23 12 24 12 21 15 25 15 26 27 28 29 30 19 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2724 1.3902 0.9972 1.2653 1.4285 1.5105 1.3703 1.4423 1.403 1.4039 1.4377 1.4352 1.4098 1.5074 1.4166 1.5351 1.1029 1.1025 1.3942 1.0912 1.4682 1.4833 1.4128 1.0951 1.4021 1.0951 1.0941 1.1043 1.1039 1.1044 1.3995 1.0882 1.3998 1.0883 1.4417 1.0889 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">21 6 6 9 7 7 17 4 4 7 5 5 6 6 6 11 4 4 4 16 16 22 4 4 12 1 1 8 10 10 11 7 7 15 8 8 15 13 13 14 9 9 9 28 28 29 5 5 19 5 5 20 17 17 20 18 18 19 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">35 9 10 10 17 18 18 7 8 8 6 13 13 11 14 14 16 22 23 22 23 23 12 24 24 8 12 12 11 21 21 15 25 25 15 26 26 14 27 27 28 29 30 29 30 30 19 31 31 20 32 32 20 33 33 19 34 34 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">107.6933 121.5215 118.9379 119.147 126.0139 124.8818 108.9676 124.2039 117.8477 117.9484 123.4887 116.3828 119.9955 123.1378 120.1827 116.6728 114.8657 109.1067 106.5955 109.7418 109.1059 107.1126 125.9695 116.9742 117.0516 120.2336 126.1434 113.6229 119.5972 114.0964 126.2338 121.4119 117.6416 120.9002 121.227 116.3716 122.4008 118.8388 120.2086 120.8932 112.5672 113.1725 107.2852 108.758 107.7933 106.9701 108.0144 120.7612 131.2228 107.9592 120.7715 131.2393 107.5124 125.6543 126.8319 107.54 125.6086 126.8449 121.0813 114.6762 124.2377</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">35 35 9 9 10 10 6 6 6 10 10 10 6 6 9 9 17 17 18 18 7 7 18 18 7 7 17 17 4 4 8 8 4 4 7 7 5 5 6 6 6 6 14 14 6 6 11 11 4 4 4 22 22 22 23 23 23 4 4 24 24 1 1 8 8 10 10 11 11 7 7 25 25 8 8 26 26 5 5 31 31 5 5 32 32 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">21 21 6 6 6 6 9 9 9 9 9 9 10 10 10 10 7 7 7 7 17 17 17 17 18 18 18 18 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 21 21 21 21 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">3 12 7 8 7 8 16 22 23 16 22 23 12 24 12 24 6 13 6 13 19 31 19 31 20 32 20 32 5 13 5 13 11 14 11 14 15 25 15 25 1 12 1 12 15 26 15 26 28 29 30 28 29 30 28 29 30 11 21 11 21 10 21 10 21 2 3 2 3 14 27 14 27 13 27 13 27 20 33 20 33 19 34 19 34 18 34 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">0.5162 179.7535 16.8402 -163.1615 -170.4249 9.5733 161.4894 -74.831 40.5212 -11.2307 112.4489 -132.1989 -3.9146 176.9001 168.9953 -10.19 -113.9844 70.2187 70.7393 -105.0575 -176.7326 3.6744 -0.829 179.5781 176.6739 -1.5509 0.7129 -177.5118 10.8963 -173.4516 -169.1019 6.5502 -7.0793 173.8993 172.9191 -6.1023 173.8996 -3.6444 -2.0532 -179.5972 178.7771 -1.1312 -2.1696 177.9221 1.1156 -179.1578 -177.9674 1.7592 -54.8726 68.9541 -173.2904 -178.214 -54.3873 63.3682 64.7107 -171.4627 -53.7072 -4.8658 178.0412 174.3189 -2.7741 -172.9545 3.7552 6.9473 -176.3429 -176.9696 2.2403 6.1643 -174.6258 -3.0537 179.7235 174.4106 -2.8121 3.5204 -179.2765 -176.1895 1.0136 0.6172 -179.7869 -179.8479 -0.252 -0.3222 -179.4469 177.6493 -1.4754 -0.1829 178.9279 -179.7727</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.188911"
                                 y3="-1.685722"
                                 z3="-0.415419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.58207"
                                 y3="-0.099406"
                                 z3="1.293794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.093908"
                                 y3="2.067361"
                                 z3="1.041071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.125543"
                                 y3="0.980393"
                                 z3="0.021765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.681788"
                                 y3="-0.101118"
                                 z3="0.171636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.205633"
                                 y3="-0.398922"
                                 z3="-0.158731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.539364"
                                 y3="-0.904552"
                                 z3="-0.159824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.853302"
                                 y3="-1.326761"
                                 z3="-0.293371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.837121"
                                 y3="2.078681"
                                 z3="-0.332148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.413379"
                                 y3="1.32628"
                                 z3="0.382799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.290706"
                                 y3="-0.92844"
                                 z3="-0.12007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.454701"
                                 y3="0.430298"
                                 z3="0.404872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.777995"
                                 y3="-2.258393"
                                 z3="-0.438898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.589793"
                                 y3="-2.678759"
                                 z3="-0.565467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.71861"
                                 y3="-3.140503"
                                 z3="-0.666789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.151322"
                                 y3="3.273005"
                                 z3="-0.983046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.755812"
                                 y3="0.189261"
                                 z3="-0.688891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.936065"
                                 y3="0.465064"
                                 z3="1.433271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.670461"
                                 y3="0.951866"
                                 z3="0.03184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.160889"
                                 y3="1.121981"
                                 z3="1.354469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.742468"
                                 y3="0.908694"
                                 z3="0.906924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.377116"
                                 y3="2.387014"
                                 z3="0.594907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.597147"
                                 y3="1.677326"
                                 z3="-1.044478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.590376"
                                 y3="2.383947"
                                 z3="0.661433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.808019"
                                 y3="-2.627475"
                                 z3="-0.457632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.44173"
                                 y3="-3.360432"
                                 z3="-0.692963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.919321"
                                 y3="-4.186824"
                                 z3="-0.897504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.483413"
                                 y3="2.982329"
                                 z3="-1.832057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.472239"
                                 y3="3.847722"
                                 z3="-0.285697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.903873"
                                 y3="3.972669"
                                 z3="-1.376827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.788994"
                                 y3="-0.151389"
                                 z3="-1.705814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.263378"
                                 y3="0.350457"
                                 z3="2.262226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.599871"
                                 y3="1.342654"
                                 z3="-0.332133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.647544"
                                 y3="1.65785"
                                 z3="2.144975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.463285"
                                 y3="0.249945"
                                 z3="1.604377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O3/c1-2-17-10-12(16(20)21)15(19)11-6-5-7-13(14(11)17)18-8-3-4-9-18/h3-10,20H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,19,20,15,14,13,17,18,10,8,12,7,6,11,21,4,5,1,2,3/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:35O1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s4;s4;s1s8;s10s11;s7;s8;s13s14;s9;s5;s5;s17;s18s19;s2s3s12;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.716376 0.000000 4.126259 2.235408 0.000000 4.084547 4.758640 4.238916 0.000000 6.109068 7.350025 7.167166 3.012181 0.000000 3.639323 5.012149 5.099817 1.429953 2.515785 0.000000 4.799181 6.342966 6.481371 2.521489 1.435446 1.426359 0.000000 2.366182 4.234289 4.878763 2.439652 3.770317 1.414340 2.433299 0.000000 5.512404 6.062622 5.118682 1.502735 2.899676 2.562687 3.069612 3.802114 0.000000 3.586338 3.592088 2.857929 1.381486 4.341941 2.427092 3.740286 2.794552 2.478307 0.000000 1.211396 2.817207 3.684374 2.889929 5.049282 2.552174 3.830351 1.501607 4.344083 2.471101 0.000000 2.385264 2.365685 2.402441 2.423706 5.169170 2.842997 4.248913 2.477757 3.754525 1.373908 1.465820 0.000000 4.999866 6.936416 7.441888 3.784891 2.417319 2.451214 1.402752 2.795146 4.439240 4.869285 4.292407 5.084951 0.000000 2.786405 5.103743 6.114364 3.734938 4.229751 2.448631 2.801012 1.404055 4.972299 4.197361 2.480947 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 z3="-0.014903">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="N"
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                           </atom>
                           <atom elementType="N"
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                                 y3="-0.080534"
                                 z3="0.102639">
                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.565702"
                                 y3="-0.919232"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.843442"
                                 y3="-1.425896"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.815391"
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                                 z3="-0.32019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.472403"
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                                 z3="0.244871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.296392"
                                 y3="-1.081983"
                                 z3="0.060186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.53036"
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                                 z3="0.338682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.830426"
                                 y3="-2.283605"
                                 z3="-0.396325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.539266"
                                 y3="-2.790507"
                                 z3="-0.37542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.784568"
                                 y3="-3.222797"
                                 z3="-0.538107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.175144"
                                 y3="3.399177"
                                 z3="-0.599194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.688638"
                                 y3="0.294416"
                                 z3="-0.829609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.068382"
                                 y3="0.415593"
                                 z3="1.365942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.660003"
                                 y3="1.045839"
                                 z3="-0.158477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.27002"
                                 y3="1.120079"
                                 z3="1.2275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.835503"
                                 y3="0.967893"
                                 z3="0.659907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.540334"
                                 y3="2.122036"
                                 z3="0.506103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.377852"
                                 y3="1.708476"
                                 z3="-1.211478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.710682"
                                 y3="2.301502"
                                 z3="0.366638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.878358"
                                 y3="-2.600106"
                                 z3="-0.426015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.390076"
                                 y3="-3.479022"
                                 z3="-0.411932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.01244"
                                 y3="-4.276292"
                                 z3="-0.725869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.583909"
                                 y3="3.356102"
                                 z3="-1.400168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.279601"
                                 y3="3.856829"
                                 z3="0.296587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.980672"
                                 y3="4.076699"
                                 z3="-0.933671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.60344"
                                 y3="0.002026"
                                 z3="-1.874371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.459649"
                                 y3="0.200657"
                                 z3="2.242038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.548524"
                                 y3="1.483554"
                                 z3="-0.610952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.810299"
                                 y3="1.616479"
                                 z3="2.032189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.704337"
                                 y3="0.59979"
                                 z3="1.036469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O3/c1-2-17-10-12(16(20)21)15(19)11-6-5-7-13(14(11)17)18-8-3-4-9-18/h3-10,20H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,19,20,15,14,13,17,18,10,8,12,7,6,11,21,4,5,1,2,3/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:35O1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s4;s4;s1s8;s10s11;s7;s8;s13s14;s9;s5;s5;s17;s18s19;s2s3s12;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.798763 0.000000 4.358354 2.313024 0.000000 4.199541 4.870285 4.137033 0.000000 6.197857 7.631009 7.135924 3.044999 0.000000 3.727629 5.203343 5.070546 1.428468 2.536831 0.000000 4.872946 6.600818 6.468333 2.533026 1.442348 1.437651 0.000000 2.413062 4.418675 4.916897 2.452712 3.807279 1.435234 2.461877 0.000000 5.680767 6.136242 4.958473 1.510454 2.868769 2.564780 3.049531 3.839278 0.000000 3.667424 3.654974 2.774061 1.370256 4.388780 2.410873 3.751207 2.770454 2.484991 0.000000 1.272396 2.935582 3.787608 2.930692 5.105203 2.587970 3.871769 1.507420 4.418820 2.474141 0.000000 2.445083 2.419677 2.431716 2.462802 5.261988 2.884017 4.314274 2.490339 3.806578 1.394159 1.468234 0.000000 5.039894 7.221022 7.468667 3.798481 2.423873 2.465966 1.409821 2.819102 4.434208 4.874519 4.322375 5.142230 0.000000 2.789353 5.340495 6.202725 3.754106 4.257537 2.472064 2.824732 1.416619 5.009649 4.186821 2.489237 3.778557 2.423392 0.000000 4.191158 6.697756 7.371704 4.289099 3.740257 2.865487 2.461665 2.456042 5.259596 5.065137 3.799125 4.945146 1.412800 1.402098 0.000000 6.376953 6.221396 4.570654 2.566675 4.361609 3.881362 4.558014 4.952092 1.535059 2.841372 5.159851 4.189865 5.922425 6.234793 6.650238 0.000000 7.289691 8.735101 8.101232 3.989403 1.403031 3.633013 2.535471 4.895408 3.396311 5.356472 6.205385 6.327951 3.207316 5.253400 4.570490 4.694388 0.000000 6.841544 7.980486 7.326912 3.545423 1.403891 3.329448 2.523351 4.580697 3.245367 4.749854 5.720886 5.692698 3.453083 5.130940 4.698839 4.597212 2.284699 0.000000 8.413761 9.645574 8.802261 4.826550 2.267504 4.696929 3.665542 6.033034 3.972416 6.148837 7.277834 7.241961 4.375874 6.465061 5.777920 5.083935 1.399501 2.292230 0.000000 8.173284 9.224854 8.364743 4.603955 2.267638 4.553259 3.660106 5.875291 3.893810 5.827198 7.023494 6.902386 4.491491 6.402443 5.841773 5.029822 2.291599 1.399786 1.441711 0.000000 3.100923 1.390234 1.265325 3.732365 6.651773 4.352082 5.779790 3.915858 4.870743 2.415059 2.632588 1.483316 6.617448 5.105159 6.351549 4.856106 7.699671 6.961836 8.535189 8.126797 0.000000 6.285495 6.752904 5.560648 2.142060 2.526048 2.959757 3.113393 4.323991 1.102893 3.149045 5.018470 4.446628 4.506462 5.406931 5.498072 2.171753 3.120823 2.446672 3.366334 2.995917 5.500484 0.000000 5.994122 6.785931 5.774373 2.109096 2.588551 2.694289 2.836623 3.986389 1.102519 3.234350 4.785797 4.421370 4.099513 4.961369 5.012271 2.163300 2.735895 3.342534 3.510044 3.828767 5.588346 1.774124 0.000000 4.552504 3.906599 2.343010 2.103531 5.028052 3.386994 4.624373 3.861288 2.631597 1.091227 3.447455 2.125617 5.843352 5.277445 6.128843 2.386223 5.883202 5.233996 6.514450 6.156755 2.525745 3.258951 3.518689 0.000000 6.109319 8.305578 8.493663 4.675433 2.579971 3.443650 2.149265 3.912589 5.072004 5.844077 5.414715 6.203713 1.095088 3.423298 2.187297 6.582458 3.032771 3.513070 4.066786 4.302397 7.680220 4.995777 4.629508 6.761165 0.000000 2.367802 5.133467 6.382786 4.591141 5.349820 3.438723 3.918263 2.141090 5.936833 4.768780 2.605783 4.056143 3.435244 1.095109 2.193319 7.056529 6.340870 6.181158 7.559237 7.475036 5.186907 6.387640 5.933872 5.841526 4.358007 0.000000 4.834269 7.489576 8.347482 5.382165 4.601155 3.959400 3.449134 3.450219 6.324585 6.130735 4.665818 5.916022 2.179105 2.176732 1.094089 7.722041 5.297562 5.533204 6.477014 6.599113 7.274916 6.537203 6.015545 7.202523 2.526096 2.550741 0.000000 6.103598 5.850745 4.229745 2.835244 4.991500 4.098742 4.943495 4.950253 2.208422 2.821040 4.976126 3.988261 6.216350 6.231605 6.774790 1.104344 5.287165 5.444005 5.863252 5.955255 4.529936 3.109532 2.568809 2.345933 6.957922 6.953088 7.826649 0.000000 6.535390 5.985096 4.108920 2.948392 4.947205 4.352647 5.140436 5.331226 2.215563 2.873056 5.339962 4.175209 6.529722 6.686262 7.207654 1.103930 5.450324 4.918803 5.701617 5.390311 4.595911 2.523007 3.104325 2.114696 7.224048 7.453178 8.298339 1.795079 0.000000 7.415655 7.317007 5.603406 3.478873 4.620084 4.666951 5.089270 5.850181 2.140954 3.928489 6.191842 5.282569 6.439277 7.055521 7.312836 1.104440 4.652911 4.801089 4.829546 4.922608 5.949766 2.491360 2.417315 3.476422 6.959789 7.936094 8.355636 1.784599 1.774871 0.000000 7.315728 8.907594 8.368144 4.306074 2.171316 3.856876 2.818029 4.979672 3.782892 5.638870 6.302825 6.529598 3.248432 5.216044 4.486772 4.991986 1.088245 3.310129 2.269397 3.363923 7.917912 3.797039 2.881777 6.208833 3.065056 6.260322 5.131894 5.385961 5.886474 4.936273 0.000000 6.462374 7.482928 6.929301 3.526592 2.172210 3.314618 2.796696 4.389093 3.552903 4.531823 5.387539 5.342518 3.678103 4.979121 4.717535 4.849958 3.309717 1.088255 3.364277 2.269817 6.536110 2.747783 3.920533 5.032130 3.890772 5.950125 5.562909 5.699626 4.965467 5.224577 4.276978 0.000000 9.418414 10.626678 9.691226 5.770434 3.319030 5.702561 4.673319 7.038272 4.773688 7.076965 8.281009 8.214425 5.297339 7.442061 6.697038 5.704644 2.218341 3.346604 1.088944 2.268611 9.483721 4.209639 4.219684 7.370264 4.882649 8.532933 7.332467 6.460343 6.357917 5.262492 2.752182 4.396195 0.000000 9.007269 9.892999 8.928005 5.416930 3.319127 5.477713 4.664922 6.780133 4.654654 6.542622 7.853379 7.640773 5.476128 7.337299 6.799377 5.620218 3.346022 2.218173 2.268752 1.088962 8.778025 3.643790 4.723509 6.765095 5.249262 8.389429 7.533615 6.626073 5.825682 5.432776 4.395928 2.752117 2.747515 0.000000 3.760828 0.997199 2.350355 5.647680 8.492738 6.111750 7.522742 5.397460 6.811692 4.353203 3.923720 3.260104 8.193871 6.337626 7.693981 6.714183 9.581413 8.780836 10.442528 9.989744 1.941607 7.421844 7.512646 4.392468 9.275821 6.111254 8.485111 6.305017 6.370517 7.788433 9.770620 8.262165 11.407099 10.610499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5397481 0.2174452 0.1644881</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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 10603 LenP2D= 34528.</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= 238 RedAO= T EigKep= 4.46D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35.</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">-951.606590956553</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.877807275446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.728783681107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.590609761950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.712802486503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.983395643848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392785881899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.007270772229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023875128380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.045069266896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037798494667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.048658562045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003589295149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049219284681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000560722635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049272467669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053182989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049281490455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009022786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049313550900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032060444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049303248693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010302207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049314569962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011321269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049314861254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049314956377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049314967845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049314968157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049314968156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.049314968210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-952.049314968</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.483408013794e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.462078191574e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.940794964074e+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=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.94952123e+00 5.16925908e-01 -1.90891947e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062838158 -0.053760339 -0.020746804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012816505 -0.026426386 0.006698292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009944882 0.068616850 0.003865512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698353 -0.000875456 -0.002230989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088485 0.000766012 0.000762202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001593963 0.011383646 0.004486717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007346707 0.003260491 -0.000989470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008782271 -0.000119170 0.000878758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012065177 -0.001497777 0.003871184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011689746 0.008923965 -0.000076294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060437600 0.043578288 0.013709686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004487811 -0.006101293 0.002621486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008194133 0.000528621 -0.001152478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007800107 -0.008488505 -0.001388912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182330 -0.011092563 -0.004718762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003601090 0.008092019 -0.003348771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002326000 0.001631023 0.010780723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950641 0.000425217 -0.010223309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116920 -0.000835323 -0.000696953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001501617 -0.000723921 -0.000042979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003935145 -0.034540689 -0.002118532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000928724 -0.001084684 -0.007328709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007674508 0.000844276 0.008170521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000762404 -0.009871942 -0.003250336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076490 0.002180559 0.001793145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280569 0.003578819 0.000983795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729509 -0.002947680 -0.000070503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001975148 -0.003123521 -0.002431951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001632481 0.002352333 0.002327339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004041652 0.000466682 0.000643503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002568951 -0.004549427 -0.009830471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008021520 -0.002971680 0.006269590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010513234 0.003819301 -0.005821328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004493757 0.005565108 0.010418765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005301459 0.002997144 -0.001813667</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068616850</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014592065</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">-952.064123446927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064138912712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015465786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064137746346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001166366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064139105627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001359280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064139114028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064139145762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064139146841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064139146871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064139146828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-952.064139147</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">9.475384341156e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.430860709603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.925608294710e+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=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.475384341156D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6409.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-18T21:52:25.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.174239 -0.398315 -0.249420 -0.180277 -0.237591 0.125987 0.378989 0.190701 -0.318120 -0.279359 0.046920 0.090287 -0.367997 -0.398276 -0.240818 -0.717133 -0.253065 -0.248757 -0.294338 -0.298198 0.096330 0.254562 0.246732 0.269441 0.263347 0.286585 0.243233 0.238341 0.226513 0.244817 0.277801 0.282820 0.255254 0.257011 0.380233</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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.12561084e+00 7.23710076e-01 -3.75391142e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4028 1.8395 -0.9541</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7865</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.5763 -118.7956 -118.4760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4388 -2.6384 -0.0532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.6270 4.1537 4.4733 -3.4388 -2.6384 -0.0532</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.2022 -47.0109 -24.9125 54.3632 24.4119 -7.2963 2.3892 1.0769 -27.1003 9.8339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5145.2006 -2181.7967 -405.6536 -46.6720 -47.0950 -13.8165 -87.1050 121.4547 -97.1152 -1504.8097 -945.6705 -474.9471 -17.2764 62.2036 7.2243</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">-952.0641391</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.225E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.013E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.4139851,3.0881931,3.325792,-2.5566832,-1.9616018,-0.0395218</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1256108 0.7237101 -0.3753911</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="-3.18632888"
                        y3="-1.98827477"
                        z3="-0.01490332">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000037423 0.000038920 -0.000000816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007478 -0.000042685 0.000002191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014292 0.000054907 0.000007415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000038026 0.000018093 0.000005667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017794 -0.000007044 -0.000006367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014183 0.000006541 -0.000002167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006400 -0.000028468 -0.000000797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000063752 0.000029609 -0.000006381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007922 -0.000010239 -0.000003670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013609 -0.000025243 -0.000003770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000102729 -0.000068591 0.000009096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000038548 -0.000019951 -0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010644 -0.000008337 -0.000001340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024433 0.000012507 0.000013814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015750 -0.000013948 -0.000009418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019051 0.000021029 -0.000015452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000235 0.000003423 0.000023248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002862 0.000024619 -0.000001063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001509 0.000000630 -0.000024152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008432 -0.000013287 0.000024563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009705 0.000019484 -0.000025493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003278 0.000012351 -0.000012266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006435 0.000001091 0.000008754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000477 -0.000001263 0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008726 0.000009402 0.000006979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005453 -0.000002341 -0.000001396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002730 0.000000625 0.000008207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003581 -0.000001931 -0.000002060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004830 -0.000007490 0.000002306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009384 -0.000002772 0.000005546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008195 -0.000002248 -0.000005497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000014110 -0.000002512 0.000001396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004065 0.000002123 -0.000002356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000314 0.000002826 0.000010079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007114 0.000000173 -0.000005247</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.88609349"
                        y3="0.07186151"
                        z3="0.8215855"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.01188068"
                        y3="2.21319157"
                        z3="0.79835684"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.16251516"
                        y3="0.9259192"
                        z3="-0.00186502"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.70944424"
                        y3="-0.08053386"
                        z3="0.10263943"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20800479"
                        y3="-0.45003748"
                        z3="-0.10175996"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.56570202"
                        y3="-0.91923239"
                        z3="-0.15967205"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.84344182"
                        y3="-1.42589609"
                        z3="-0.14711496"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81539062"
                        y3="2.03219248"
                        z3="-0.32019024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4724029"
                        y3="1.24359315"
                        z3="0.24487126"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.29639228"
                        y3="-1.08198296"
                        z3="0.06018562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.53035971"
                        y3="0.34048337"
                        z3="0.3386822"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.83042594"
                        y3="-2.28360489"
                        z3="-0.39632457"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5392665"
                        y3="-2.79050724"
                        z3="-0.37541994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.78456795"
                        y3="-3.22279691"
                        z3="-0.5381066"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.17514366"
                        y3="3.39917674"
                        z3="-0.59919387"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.68863806"
                        y3="0.29441581"
                        z3="-0.82960933"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.06838186"
                        y3="0.41559254"
                        z3="1.36594204"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.66000254"
                        y3="1.04583863"
                        z3="-0.15847707"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.27001972"
                        y3="1.12007949"
                        z3="1.22750041"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.83550344"
                        y3="0.96789254"
                        z3="0.65990659"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.54033351"
                        y3="2.12203627"
                        z3="0.50610255"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.37785173"
                        y3="1.70847569"
                        z3="-1.21147781"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.71068196"
                        y3="2.30150243"
                        z3="0.36663812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.87835838"
                        y3="-2.60010613"
                        z3="-0.42601529"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.39007597"
                        y3="-3.47902244"
                        z3="-0.41193223"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.01244019"
                        y3="-4.27629151"
                        z3="-0.72586932"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.5839089"
                        y3="3.35610177"
                        z3="-1.40016773"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.27960144"
                        y3="3.85682896"
                        z3="0.29658686"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.98067183"
                        y3="4.07669929"
                        z3="-0.93367091"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.60343975"
                        y3="0.00202629"
                        z3="-1.87437122"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.45964885"
                        y3="0.20065713"
                        z3="2.24203845"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.54852415"
                        y3="1.48355356"
                        z3="-0.61095192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.81029942"
                        y3="1.61647882"
                        z3="2.03218887"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.70433708"
                        y3="0.59979044"
                        z3="1.03646859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O3/c1-2-17-10-12(16(20)21)15(19)11-6-5-7-13(14(11)17)18-8-3-4-9-18/h3-10,20H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,19,20,15,14,13,17,18,10,8,12,7,6,11,21,4,5,1,2,3/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:35O1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s4;s4;s1s8;s10s11;s7;s8;s13s14;s9;s5;s5;s17;s18s19;s2s3s12;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181969</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14N2O3)]</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="-3.18633"
                        y3="-1.98828"
                        z3="-0.0149"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.88609"
                        y3="0.07186"
                        z3="0.82159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.01188"
                        y3="2.21319"
                        z3="0.79836"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.16252"
                        y3="0.92592"
                        z3="-0.00187"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.70944"
                        y3="-0.08053"
                        z3="0.10264"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20801"
                        y3="-0.45004"
                        z3="-0.10176"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5657"
                        y3="-0.91923"
                        z3="-0.15967"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.84344"
                        y3="-1.4259"
                        z3="-0.14712"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81539"
                        y3="2.03219"
                        z3="-0.32019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4724"
                        y3="1.24359"
                        z3="0.24487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.29639"
                        y3="-1.08198"
                        z3="0.06019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.53036"
                        y3="0.34048"
                        z3="0.33868"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.83043"
                        y3="-2.28361"
                        z3="-0.39633"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.53927"
                        y3="-2.79051"
                        z3="-0.37542"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.78457"
                        y3="-3.2228"
                        z3="-0.53811"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.17514"
                        y3="3.39918"
                        z3="-0.59919"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.68864"
                        y3="0.29442"
                        z3="-0.82961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.06838"
                        y3="0.41559"
                        z3="1.36594"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6600"
                        y3="1.04584"
                        z3="-0.15848"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.27002"
                        y3="1.12008"
                        z3="1.2275"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.8355"
                        y3="0.96789"
                        z3="0.65991"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.54033"
                        y3="2.12204"
                        z3="0.5061"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.37785"
                        y3="1.70848"
                        z3="-1.21148"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.71068"
                        y3="2.3015"
                        z3="0.36664"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.87836"
                        y3="-2.60011"
                        z3="-0.42602"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.39008"
                        y3="-3.47902"
                        z3="-0.41193"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.01244"
                        y3="-4.27629"
                        z3="-0.72587"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.58391"
                        y3="3.3561"
                        z3="-1.40017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.2796"
                        y3="3.85683"
                        z3="0.29659"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.98067"
                        y3="4.0767"
                        z3="-0.93367"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.60344"
                        y3="0.00203"
                        z3="-1.87437"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.45965"
                        y3="0.20066"
                        z3="2.24204"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.54852"
                        y3="1.48355"
                        z3="-0.61095"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8103"
                        y3="1.61648"
                        z3="2.03219"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.70434"
                        y3="0.59979"
                        z3="1.03647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</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/C16H14N2O3/c1-2-17-10-12(16(20)21)15(19)11-6-5-7-13(14(11)17)18-8-3-4-9-18/h3-10,20H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,19,20,15,14,13,17,18,10,8,12,7,6,11,21,4,5,1,2,3/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:35O1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s4;s4;s1s8;s10s11;s7;s8;s13s14;s9;s5;s5;s17;s18s19;s2s3s12;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;/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-22520.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=000181969-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000181969</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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">0.000163 0.000043 0.032293 0.011449</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">-2.416163e-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">1605.6498443820</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-3.186329"
                                 y3="-1.988275"
                                 z3="-0.014903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.886093"
                                 y3="0.071862"
                                 z3="0.821586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.011881"
                                 y3="2.213192"
                                 z3="0.798357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.162515"
                                 y3="0.925919"
                                 z3="-0.001865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.709444"
                                 y3="-0.080534"
                                 z3="0.102639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.208005"
                                 y3="-0.450037"
                                 z3="-0.10176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.565702"
                                 y3="-0.919232"
                                 z3="-0.159672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.843442"
                                 y3="-1.425896"
                                 z3="-0.147115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.815391"
                                 y3="2.032192"
                                 z3="-0.32019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.472403"
                                 y3="1.243593"
                                 z3="0.244871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.296392"
                                 y3="-1.081983"
                                 z3="0.060186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.53036"
                                 y3="0.340483"
                                 z3="0.338682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.830426"
                                 y3="-2.283605"
                                 z3="-0.396325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.539266"
                                 y3="-2.790507"
                                 z3="-0.37542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.784568"
                                 y3="-3.222797"
                                 z3="-0.538107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.175144"
                                 y3="3.399177"
                                 z3="-0.599194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.688638"
                                 y3="0.294416"
                                 z3="-0.829609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.068382"
                                 y3="0.415593"
                                 z3="1.365942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.660003"
                                 y3="1.045839"
                                 z3="-0.158477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.27002"
                                 y3="1.120079"
                                 z3="1.2275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.835503"
                                 y3="0.967893"
                                 z3="0.659907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.540334"
                                 y3="2.122036"
                                 z3="0.506103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.377852"
                                 y3="1.708476"
                                 z3="-1.211478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.710682"
                                 y3="2.301502"
                                 z3="0.366638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.878358"
                                 y3="-2.600106"
                                 z3="-0.426015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.390076"
                                 y3="-3.479022"
                                 z3="-0.411932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.01244"
                                 y3="-4.276292"
                                 z3="-0.725869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.583909"
                                 y3="3.356102"
                                 z3="-1.400168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.279601"
                                 y3="3.856829"
                                 z3="0.296587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.980672"
                                 y3="4.076699"
                                 z3="-0.933671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.60344"
                                 y3="0.002026"
                                 z3="-1.874371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.459649"
                                 y3="0.200657"
                                 z3="2.242038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.548524"
                                 y3="1.483554"
                                 z3="-0.610952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.810299"
                                 y3="1.616479"
                                 z3="2.032189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.704337"
                                 y3="0.59979"
                                 z3="1.036469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O3/c1-2-17-10-12(16(20)21)15(19)11-6-5-7-13(14(11)17)18-8-3-4-9-18/h3-10,20H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,19,20,15,14,13,17,18,10,8,12,7,6,11,21,4,5,1,2,3/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:35O1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s4;s4;s1s8;s10s11;s7;s8;s13s14;s9;s5;s5;s17;s18s19;s2s3s12;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.798763 0.000000 4.358354 2.313024 0.000000 4.199541 4.870285 4.137033 0.000000 6.197857 7.631009 7.135924 3.044999 0.000000 3.727630 5.203343 5.070546 1.428467 2.536830 0.000000 4.872947 6.600818 6.468333 2.533026 1.442348 1.437650 0.000000 2.413062 4.418675 4.916898 2.452711 3.807279 1.435235 2.461878 0.000000 5.680767 6.136242 4.958474 1.510454 2.868768 2.564779 3.049530 3.839278 0.000000 3.667424 3.654974 2.774062 1.370256 4.388780 2.410873 3.751206 2.770454 2.484992 0.000000 1.272396 2.935582 3.787608 2.930691 5.105203 2.587970 3.871769 1.507420 4.418819 2.474140 0.000000 2.445083 2.419676 2.431716 2.462803 5.261988 2.884017 4.314274 2.490338 3.806579 1.394160 1.468234 0.000000 5.039894 7.221022 7.468668 3.798481 2.423873 2.465966 1.409822 2.819103 4.434208 4.874519 4.322375 5.142230 0.000000 2.789353 5.340495 6.202726 3.754105 4.257536 2.472065 2.824731 1.416619 5.009648 4.186821 2.489237 3.778557 2.423392 0.000000 4.191159 6.697756 7.371705 4.289099 3.740257 2.865488 2.461665 2.456042 5.259596 5.065137 3.799125 4.945146 1.412800 1.402098 0.000000 6.376953 6.221395 4.570655 2.566675 4.361609 3.881362 4.558014 4.952093 1.535059 2.841373 5.159851 4.189865 5.922426 6.234793 6.650238 0.000000 7.289691 8.735101 8.101232 3.989403 1.403031 3.633013 2.535471 4.895408 3.396310 5.356472 6.205384 6.327951 3.207317 5.253400 4.570490 4.694387 0.000000 6.841544 7.980485 7.326912 3.545423 1.403892 3.329448 2.523352 4.580698 3.245366 4.749854 5.720886 5.692699 3.453084 5.130940 4.698839 4.597212 2.284698 0.000000 8.413762 9.645574 8.802262 4.826550 2.267505 4.696930 3.665543 6.033035 3.972415 6.148837 7.277834 7.241962 4.375874 6.465061 5.777921 5.083935 1.399502 2.292231 0.000000 8.173284 9.224854 8.364744 4.603955 2.267638 4.553258 3.660105 5.875291 3.893810 5.827198 7.023494 6.902386 4.491491 6.402442 5.841773 5.029822 2.291598 1.399786 1.441711 0.000000 3.100923 1.390234 1.265325 3.732365 6.651773 4.352082 5.779789 3.915857 4.870743 2.415058 2.632588 1.483316 6.617448 5.105159 6.351549 4.856106 7.699671 6.961835 8.535189 8.126797 0.000000 6.285495 6.752904 5.560649 2.142060 2.526048 2.959756 3.113392 4.323992 1.102894 3.149046 5.018470 4.446629 4.506462 5.406931 5.498072 2.171754 3.120822 2.446672 3.366333 2.995917 5.500484 0.000000 5.994123 6.785931 5.774374 2.109097 2.588551 2.694289 2.836623 3.986390 1.102519 3.234350 4.785798 4.421371 4.099513 4.961369 5.012272 2.163300 2.735895 3.342534 3.510045 3.828767 5.588346 1.774124 0.000000 4.552504 3.906598 2.343010 2.103531 5.028052 3.386993 4.624373 3.861288 2.631597 1.091227 3.447454 2.125617 5.843352 5.277445 6.128843 2.386223 5.883201 5.233996 6.514450 6.156756 2.525744 3.258951 3.518689 0.000000 6.109319 8.305578 8.493663 4.675432 2.579971 3.443650 2.149265 3.912589 5.072003 5.844077 5.414714 6.203713 1.095087 3.423298 2.187296 6.582458 3.032771 3.513070 4.066786 4.302396 7.680220 4.995776 4.629509 6.761165 0.000000 2.367801 5.133467 6.382786 4.591140 5.349819 3.438724 3.918263 2.141089 5.936833 4.768780 2.605782 4.056142 3.435244 1.095109 2.193319 7.056529 6.340869 6.181158 7.559237 7.475035 5.186907 6.387640 5.933872 5.841525 4.358006 0.000000 4.834269 7.489576 8.347483 5.382165 4.601156 3.959401 3.449135 3.450219 6.324585 6.130735 4.665818 5.916022 2.179106 2.176732 1.094090 7.722042 5.297563 5.533205 6.477015 6.599113 7.274916 6.537203 6.015546 7.202523 2.526096 2.550741 0.000000 6.103598 5.850744 4.229746 2.835245 4.991500 4.098742 4.943495 4.950253 2.208423 2.821040 4.976126 3.988261 6.216350 6.231605 6.774791 1.104344 5.287165 5.444005 5.863252 5.955255 4.529935 3.109533 2.568809 2.345933 6.957922 6.953088 7.826650 0.000000 6.535391 5.985095 4.108921 2.948392 4.947205 4.352647 5.140435 5.331226 2.215563 2.873056 5.339962 4.175210 6.529722 6.686262 7.207654 1.103930 5.450323 4.918802 5.701617 5.390311 4.595910 2.523008 3.104325 2.114697 7.224048 7.453178 8.298340 1.795079 0.000000 7.415655 7.317006 5.603407 3.478872 4.620084 4.666951 5.089269 5.850181 2.140954 3.928489 6.191841 5.282569 6.439277 7.055521 7.312836 1.104439 4.652910 4.801088 4.829546 4.922608 5.949765 2.491361 2.417314 3.476423 6.959788 7.936093 8.355636 1.784599 1.774871 0.000000 7.315728 8.907594 8.368145 4.306074 2.171316 3.856876 2.818029 4.979672 3.782892 5.638870 6.302825 6.529599 3.248432 5.216043 4.486772 4.991986 1.088245 3.310129 2.269397 3.363923 7.917912 3.797039 2.881777 6.208833 3.065056 6.260321 5.131895 5.385962 5.886474 4.936273 0.000000 6.462374 7.482927 6.929301 3.526592 2.172209 3.314618 2.796695 4.389093 3.552903 4.531824 5.387538 5.342519 3.678103 4.979120 4.717535 4.849958 3.309716 1.088254 3.364277 2.269817 6.536110 2.747782 3.920533 5.032130 3.890771 5.950124 5.562909 5.699627 4.965467 5.224577 4.276977 0.000000 9.418414 10.626677 9.691226 5.770434 3.319030 5.702560 4.673318 7.038272 4.773688 7.076965 8.281009 8.214425 5.297339 7.442060 6.697038 5.704644 2.218341 3.346603 1.088943 2.268610 9.483720 4.209639 4.219683 7.370264 4.882650 8.532933 7.332468 6.460343 6.357917 5.262492 2.752182 4.396194 0.000000 9.007269 9.892998 8.928005 5.416930 3.319128 5.477713 4.664922 6.780133 4.654653 6.542621 7.853378 7.640773 5.476128 7.337299 6.799377 5.620218 3.346022 2.218172 2.268752 1.088962 8.778024 3.643789 4.723508 6.765095 5.249262 8.389428 7.533616 6.626073 5.825681 5.432776 4.395927 2.752116 2.747515 0.000000 3.760828 0.997199 2.350355 5.647680 8.492737 6.111750 7.522742 5.397460 6.811692 4.353203 3.923720 3.260104 8.193871 6.337626 7.693981 6.714183 9.581413 8.780836 10.442528 9.989744 1.941607 7.421845 7.512646 4.392468 9.275821 6.111254 8.485111 6.305017 6.370517 7.788433 9.770620 8.262165 11.407099 10.610499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14N2O3</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="3.1594"
                                 y3="2.03539"
                                 z3="-0.072521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.868765"
                                 y3="-0.112522"
                                 z3="0.473025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.963164"
                                 y3="-2.232925"
                                 z3="0.289012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.097651"
                                 y3="-0.836792"
                                 z3="-0.183917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.750306"
                                 y3="0.182722"
                                 z3="0.165011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.257203"
                                 y3="0.545913"
                                 z3="-0.131701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.609061"
                                 y3="1.031706"
                                 z3="-0.074056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.804827"
                                 y3="1.511294"
                                 z3="-0.137149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.911192"
                                 y3="-1.897464"
                                 z3="-0.556318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.413511"
                                 y3="-1.189604"
                                 z3="-0.03682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.261178"
                                 y3="1.134793"
                                 z3="-0.039158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.487991"
                                 y3="-0.310167"
                                 z3="0.088731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.865331"
                                 y3="2.415097"
                                 z3="-0.164355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.509584"
                                 y3="2.894497"
                                 z3="-0.21709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.814282"
                                 y3="3.353378"
                                 z3="-0.268893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.305957"
                                 y3="-3.237172"
                                 z3="-0.998225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.780659"
                                 y3="-0.090632"
                                 z3="-0.747209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.052329"
                                 y3="-0.429898"
                                 z3="1.391547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.727869"
                                 y3="-0.894026"
                                 z3="-0.102263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.269628"
                                 y3="-1.105933"
                                 z3="1.248159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.798323"
                                 y3="-0.978413"
                                 z3="0.280314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.594788"
                                 y3="-2.059845"
                                 z3="0.293801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.513068"
                                 y3="-1.483493"
                                 z3="-1.382104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.642076"
                                 y3="-2.256603"
                                 z3="-0.029868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.908669"
                                 y3="2.743173"
                                 z3="-0.109335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.367483"
                                 y3="3.574996"
                                 z3="-0.231042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.035848"
                                 y3="4.422273"
                                 z3="-0.342406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.412293"
                                 y3="-3.124122"
                                 z3="-1.829437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.186613"
                                 y3="-3.783829"
                                 z3="-0.175301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.137181"
                                 y3="-3.871243"
                                 z3="-1.354323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.743968"
                                 y3="0.300719"
                                 z3="-1.761989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.397106"
                                 y3="-0.306753"
                                 z3="2.251673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.644403"
                                 y3="-1.277193"
                                 z3="-0.548297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.775871"
                                 y3="-1.672645"
                                 z3="2.028155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.688968"
                                 y3="-0.66672"
                                 z3="0.593601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O3/c1-2-17-10-12(16(20)21)15(19)11-6-5-7-13(14(11)17)18-8-3-4-9-18/h3-10,20H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,19,20,15,14,13,17,18,10,8,12,7,6,11,21,4,5,1,2,3/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:35O1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s4;s4;s1s8;s10s11;s7;s8;s13s14;s9;s5;s5;s17;s18s19;s2s3s12;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5397481 0.2174452 0.1644881</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= 11935 NPrTT= 61908 LenC2= 10603 LenP2D= 34528.</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= 238 RedAO= T EigKep= 4.46D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 231 231 231 231 MxSgAt= 35 MxSgA2= 35.</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">-951.620960443381</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.755489835362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.865470608020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.569718264575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.814228429213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.943560625755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.626157638820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.028225116457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.084664490701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.040481900483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012256784027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.060958095734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020476195251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.063730998355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002772902621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064145917002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414918646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064217985592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072068590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064244912090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026926498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064250408520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005496430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064187628902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062779618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064187512633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064187904948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000392315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064188001004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064188048239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064188050819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064188050986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064188051022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.064188051058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-952.064188051</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.475380287497e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.430859428959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.925607367776e+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=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</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=  28441 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523504 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=411295754.</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= 28441 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 7.10D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.70D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.76D-01 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 7.65D-04 2.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.26D-07 2.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.03D-11 2.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.93D-15 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 108 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 202.83 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">282.265 8.087 214.570 7.417 -8.319 111.652</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">538.506 53.821 449.653 23.497 -27.382 203.190</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">PT3307.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-18T22:06:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.79949 -18.75265 -18.72966 -14.09101 -14.06919 -10.03184 -9.98919 -9.98191 -9.97944 -9.97372 -9.96148 -9.93721 -9.93685 -9.93631 -9.93593 -9.93031 -9.92840 -9.92356 -9.91670 -9.90591 -9.90568 -1.00788 -0.93652 -0.92653 -0.92236 -0.91703 -0.80744 -0.75955 -0.74155 -0.72661 -0.70035 -0.67867 -0.67175 -0.63428 -0.60482 -0.60077 -0.56764 -0.56476 -0.53179 -0.51483 -0.50892 -0.50121 -0.48709 -0.46722 -0.45342 -0.44003 -0.42812 -0.42002 -0.40658 -0.40385 -0.39979 -0.39723 -0.39061 -0.38247 -0.37764 -0.37251 -0.36279 -0.35145 -0.34981 -0.34959 -0.34683 -0.33630 -0.32984 -0.32523 -0.32305 -0.31661 -0.26658 -0.25532 -0.25128 -0.22707 -0.22655 -0.20931 -0.20327 -0.18852</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.09471 -0.08789 -0.05017 -0.02808 -0.02353 0.01965 0.04312 0.05114 0.05575 0.06833 0.08052 0.08908 0.09422 0.10625 0.11102 0.11357 0.11849 0.12134 0.13098 0.13613 0.13860 0.14452 0.14558 0.15245 0.16268 0.16391 0.17371 0.18271 0.18643 0.19075 0.19445 0.20701 0.21006 0.21486 0.22972 0.23185 0.23536 0.24559 0.25805 0.26016 0.26673 0.27206 0.27439 0.28448 0.29336 0.29975 0.30789 0.31402 0.31599 0.32528 0.33147 0.33380 0.34123 0.34533 0.34589 0.35496 0.35689 0.36381 0.37116 0.37361 0.37933 0.38344 0.39248 0.39889 0.40563 0.40906 0.41611 0.42173 0.43171 0.43629 0.44712 0.45733 0.45941 0.46852 0.47851 0.48739 0.50599 0.51468 0.52068 0.53092 0.54860 0.56250 0.56985 0.58189 0.59086 0.60303 0.61008 0.61775 0.62493 0.63448 0.64722 0.66798 0.67636 0.68724 0.70827 0.73031 0.73712 0.75995 0.78463 0.79256 0.80053 0.81197 0.82776 0.83987 0.85490 0.85512 0.87479 0.87823 0.89106 0.90492 0.91318 0.93451 0.95230 0.96036 0.98411 1.00350 1.03082 1.04146 1.04853 1.06578 1.06872 1.08581 1.10057 1.10690 1.13082 1.15099 1.16414 1.17307 1.18295 1.20772 1.21420 1.23535 1.24713 1.28864 1.30563 1.37255 1.41294 1.43171 1.48651 1.56056 1.60713 1.71828 1.75347 22.25978 22.39399 22.44024 22.46713 22.51722 22.54126 22.56856 22.58176 22.60220 22.62013 22.62996 22.67245 22.69108 22.71291 22.73347 22.76554 31.48648 31.51457 41.48043 41.55519 41.57799</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.222986 -0.383271 -0.287658 -0.155922 -0.232562 0.130090 0.372028 0.181644 -0.309399 -0.309749 0.059417 0.101524 -0.352112 -0.393488 -0.251876 -0.736502 -0.236393 -0.249570 -0.291880 -0.289455 0.106257 0.272180 0.245370 0.299081 0.262712 0.295013 0.242339 0.239386 0.232335 0.245960 0.269299 0.273982 0.247557 0.249050 0.377597</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O 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="21">-0.222986 -0.005674 -0.287658 -0.155922 -0.232562 0.130090 0.372028 0.181644 0.208152 -0.010668 0.059417 0.101524 -0.089400 -0.098474 -0.009537 -0.018821 0.032906 0.024412 -0.044323 -0.040405 0.106257</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">-2.15201055e+00 -6.63354940e-01 -3.33428618e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.82264977e+02 8.08748397e+00 2.14569880e+02 7.41693762e+00 -8.31903872e+00 1.11651563e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.1341 -4.8694 0.0004 0.0007 0.0008 8.1797 20.0850 36.7146 48.5922</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">20.0824 36.7104 48.5770 60.0363 80.7879 89.4721 123.0110 141.1658 153.8550 198.5211 236.9217 248.3928 282.8698 304.9065 323.3129 332.2652 342.9079 366.6180 397.2902 401.8138 467.0407 468.8946 528.3224 543.9747 570.3180 592.5215 607.2920 611.4036 620.4239 652.5395 693.1884 698.4316 708.7053 733.7933 739.1011 771.5593 785.5626 794.4887 809.8450 832.0213 836.9876 861.7431 881.1887 881.3784 944.6902 947.8112 957.2112 961.7105 1008.8844 1025.8001 1041.5771 1059.0945 1067.0797 1083.2933 1088.1550 1105.9765 1118.6162 1128.7861 1161.9173 1196.0717 1230.1580 1235.1998 1250.2788 1292.7866 1305.7772 1320.8953 1330.8187 1342.7152 1370.7431 1388.8311 1398.0836 1406.1965 1416.8680 1423.2134 1455.7404 1474.4839 1480.3147 1483.1795 1494.1450 1509.7513 1561.2336 1566.0201 1589.1888 1605.1970 1630.6263 2993.0849 3019.9245 3071.5439 3090.1949 3100.2934 3144.6328 3155.1897 3172.3739 3189.8794 3205.5531 3216.8786 3231.4907 3245.5249 3493.8679</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.4954 9.5557 8.9107 3.7181 2.8000 3.9485 3.0505 4.4184 5.6349 4.3045 4.2509 6.3334 3.0866 5.3162 2.3989 6.1822 1.9903 7.6323 5.9131 5.2773 4.3789 4.4811 5.4625 4.5300 3.6577 4.3264 3.0382 1.4338 4.7124 4.5373 5.7578 5.4941 1.2814 1.2063 4.1683 4.6810 2.3886 5.5944 1.1639 1.7542 1.6202 5.6727 1.7998 2.8754 2.9410 1.4491 3.0332 1.3917 1.3448 2.6744 1.8652 1.3231 2.7008 1.6969 1.5061 2.3413 3.0917 1.5767 1.4587 1.7390 2.4110 2.8897 1.3432 1.2497 2.8906 2.4639 2.0774 2.2800 7.5905 2.8820 3.3476 1.5953 2.0749 2.8323 3.2553 1.1222 1.1936 2.7860 1.0636 4.3783 7.2410 6.7386 7.4482 7.2323 7.5953 1.0368 1.0602 1.1034 1.0979 1.1030 1.0869 1.0921 1.0999 1.0911 1.0884 1.0936 1.1020 1.1120 1.0635</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0011 0.0076 0.0124 0.0079 0.0108 0.0186 0.0272 0.0519 0.0786 0.0999 0.1406 0.2302 0.1455 0.2912 0.1477 0.4021 0.1379 0.6044 0.5499 0.5020 0.5628 0.5805 0.8983 0.7898 0.7010 0.8949 0.6602 0.3158 1.0687 1.1383 1.6301 1.5790 0.3792 0.3827 1.3416 1.6418 0.8685 2.0806 0.4497 0.7155 0.6687 2.4820 0.8234 1.3160 1.5464 0.7670 1.6374 0.7584 0.8065 1.6581 1.1923 0.8744 1.8119 1.1733 1.0507 1.6873 2.2793 1.1836 1.1603 1.4658 2.1496 2.5977 1.2371 1.2306 2.9039 2.5328 2.1677 2.4219 8.4030 3.2753 3.8552 1.8586 2.4541 3.3801 4.0645 1.4375 1.5411 3.6109 1.3989 5.8799 10.3989 9.7368 11.0828 10.9795 11.8988 5.4724 5.6969 6.1333 6.1773 6.2464 6.3325 6.4054 6.5217 6.5415 6.5892 6.6679 6.7804 6.9012 7.6490</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.2600 3.6914 2.5878 0.5552 0.3433 0.3653 1.1195 2.4326 1.4398 1.0888 1.3296 0.7814 1.7462 5.0664 1.2983 3.1119 1.3705 6.0561 4.2902 4.5962 7.4699 9.5752 14.8339 18.4517 7.1524 44.7049 1.4571 90.5506 16.2075 24.0187 19.5802 30.2454 1.5299 151.2394 4.8539 9.0475 73.6524 9.8417 3.8939 6.9026 6.3158 0.1586 3.0484 5.9838 36.8847 3.7972 0.6277 21.5827 1.7620 78.9394 14.9688 43.1723 215.7634 18.4485 146.9029 15.1106 17.1098 0.7968 10.4833 12.7472 11.5986 20.9820 0.5310 3.3733 14.6686 9.3216 263.9073 11.5475 13.3412 23.3541 14.4694 15.0307 12.6958 80.0220 34.3783 26.9449 16.6447 40.2859 18.5598 0.5099 95.7105 300.7463 286.3846 22.0456 259.8109 12.9714 3.0583 1.1999 23.0317 24.8099 5.9740 0.3563 14.7150 3.5707 3.4844 1.5965 0.5799 2.5277 36.2105</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">0.00 -0.02 -0.05 -0.05 -0.01 0.20 -0.03 -0.01 0.10 -0.01 0.00 -0.05 0.02 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.02 -0.13 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.03 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 -0.01 -0.10 0.02 0.08 -0.28 -0.07 0.04 0.12 0.13 -0.06 0.03 -0.01 0.02 0.17 0.11 -0.04 0.12 -0.03 -0.01 0.10 0.02 -0.07 -0.13 -0.02 0.09 -0.08 -0.03 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 -0.01 -0.12 0.03 0.19 -0.26 0.02 -0.01 -0.34 0.03 0.11 -0.36 -0.16 0.08 0.13 0.21 -0.10 -0.02 -0.06 0.04 0.24 0.18 -0.07 0.14 -0.05 0.00 0.24 0.02 -0.02 -0.17 -0.10 0.02 0.53 0.10 0.02 -0.45 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.04 0.01 0.00 -0.04 0.01 -0.01 -0.07 0.00 0.00 -0.04 0.01 0.00 0.04 0.01 0.00 0.00 0.01 0.00 0.03 -0.04 -0.06 0.15 0.03 -0.03 -0.01 -0.04 0.05 0.02 0.01 -0.01 -0.02 -0.03 0.04 0.00 0.01 0.01 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                        z3="0.506103"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.377852"
                        y3="1.708476"
                        z3="-1.211478"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.710682"
                        y3="2.301502"
                        z3="0.366638"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.878358"
                        y3="-2.600106"
                        z3="-0.426015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.390076"
                        y3="-3.479022"
                        z3="-0.411932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.01244"
                        y3="-4.276292"
                        z3="-0.725869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.583909"
                        y3="3.356102"
                        z3="-1.400168"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.279601"
                        y3="3.856829"
                        z3="0.296587"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.980672"
                        y3="4.076699"
                        z3="-0.933671"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.60344"
                        y3="0.002026"
                        z3="-1.874371"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.459649"
                        y3="0.200657"
                        z3="2.242038"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.548524"
                        y3="1.483554"
                        z3="-0.610952"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.810299"
                        y3="1.616479"
                        z3="2.032189"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.704337"
                        y3="0.59979"
                        z3="1.036469"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O3/c1-2-17-10-12(16(20)21)15(19)11-6-5-7-13(14(11)17)18-8-3-4-9-18/h3-10,20H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,19,20,15,14,13,17,18,10,8,12,7,6,11,21,4,5,1,2,3/E:(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:35O1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s4;s4;s1s8;s10s11;s7;s8;s13s14;s9;s5;s5;s17;s18s19;s2s3s12;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
