<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266041</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.33261"
                        y3="1.02823"
                        z3="-0.2143"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6787"
                        y3="-2.16912"
                        z3="0.22317"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.32913"
                        y3="0.93449"
                        z3="0.24554"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.12624"
                        y3="1.81885"
                        z3="0.06974"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.04431"
                        y3="-0.26572"
                        z3="-0.01509"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.14707"
                        y3="-0.04574"
                        z3="-0.10132"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.27247"
                        y3="0.14776"
                        z3="0.01145"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.97341"
                        y3="1.07502"
                        z3="-0.1411"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.13871"
                        y3="-1.44883"
                        z3="-0.20141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80223"
                        y3="-1.34394"
                        z3="-0.22406"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.77517"
                        y3="1.4870"
                        z3="-0.00451"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.58673"
                        y3="-0.18916"
                        z3="1.41056"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.13431"
                        y3="-0.18613"
                        z3="-1.08013"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.23613"
                        y3="-0.92609"
                        z3="0.1536"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.46839"
                        y3="2.4176"
                        z3="-0.15284"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5870"
                        y3="-0.62876"
                        z3="0.22111"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.12183"
                        y3="2.61211"
                        z3="-0.09487"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.94117"
                        y3="0.77841"
                        z3="0.16694"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.85727"
                        y3="-1.32579"
                        z3="0.3390"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.83646"
                        y3="-0.38333"
                        z3="0.34797"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.54287"
                        y3="-3.32026"
                        z3="0.40579"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.64825"
                        y3="-2.40307"
                        z3="-0.30801"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.17204"
                        y3="-2.22681"
                        z3="-0.36781"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.27144"
                        y3="-1.01412"
                        z3="1.62933"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.77249"
                        y3="-0.22545"
                        z3="2.14575"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.12455"
                        y3="0.75299"
                        z3="1.57624"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.71381"
                        y3="-0.29851"
                        z3="-2.08779"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.89671"
                        y3="-0.95819"
                        z3="-0.94014"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.63342"
                        y3="0.79243"
                        z3="-1.05445"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.18346"
                        y3="3.23858"
                        z3="-0.21146"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.32078"
                        y3="3.6129"
                        z3="-0.10873"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.98512"
                        y3="-2.38839"
                        z3="0.40123"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.90405"
                        y3="-0.38713"
                        z3="0.41318"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.20684"
                        y3="-3.43124"
                        z3="-0.45662"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.81121"
                        y3="-4.13777"
                        z3="0.45191"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.09394"
                        y3="-3.23211"
                        z3="1.34713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C17H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.18679999999983</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/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-12-14(10)15(19-3)11-7-9-20-16(11)18-12/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,17,15,10,19,9,20,6,16,11,8,7,14,18,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:36OOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s1s6;s5;s6s9;s4s7;s5;s5;s2s7;s8;s14;s11s15;s3s4s16;s16;s3s19;s2;s9;s10;s12;s12;s12;s13;s13;s13;s15;s17;s19;s20;s21;s21;s21;/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-24367.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=000266041.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266041</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 14 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="39">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 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 19 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 8 14 21 18 20 11 18 9 12 13 7 8 10 11 14 15 10 22 23 17 24 25 26 27 28 29 16 17 30 18 19 31 20 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4901 1.362 1.3641 1.451 1.3989 1.4158 1.3932 1.3252 1.5015 1.5273 1.526 1.4371 1.393 1.4593 1.4306 1.4498 1.4345 1.3408 1.087 1.0942 1.4418 1.0942 1.0976 1.0974 1.0977 1.094 1.0988 1.3849 1.3618 1.0903 1.4521 1.4537 1.0944 1.3591 1.0721 1.0696 1.094 1.0981 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">5 14 18 11 1 1 1 9 9 12 7 7 8 6 6 11 1 1 6 5 5 10 6 6 9 4 4 7 5 5 5 24 24 25 5 5 5 27 27 28 2 2 7 8 8 17 14 14 18 11 11 15 3 3 4 16 16 20 3 3 19 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">8 21 20 18 9 12 13 12 13 13 8 10 10 11 14 14 6 15 15 10 22 22 9 23 23 7 17 17 24 25 26 25 26 26 27 28 29 28 29 29 7 16 16 17 30 30 18 19 19 15 31 31 4 16 16 20 32 32 19 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">119.9527 119.078 104.8173 114.4092 112.3062 104.5299 101.6863 111.6866 112.662 113.2774 118.6764 124.7388 116.552 118.1821 124.3689 117.4465 124.4633 112.5231 122.9845 122.7956 114.9077 122.2945 121.0427 118.0516 120.8767 124.2749 114.885 120.8393 111.7826 111.1066 110.9785 107.7793 108.0842 106.9067 111.206 111.8172 110.7683 108.1905 106.6573 107.996 114.1001 126.2842 119.6113 118.7809 118.3134 122.9053 116.3702 138.8824 104.7473 120.425 117.5681 122.006 121.7801 110.3665 127.851 107.3126 125.7435 126.9432 112.7562 111.431 135.8128 110.0432 101.4841 110.1375 111.2208 112.3727 111.0621</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">8 8 8 5 5 21 21 14 14 14 20 20 18 18 18 18 11 11 1 1 12 12 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 11 11 1 1 6 6 5 5 22 22 4 4 7 7 2 2 7 7 8 8 30 30 14 14 19 19 14 14 18 18 16 16 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">5 5 5 8 8 14 14 21 21 21 18 18 20 20 11 11 18 18 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">9 12 13 6 15 7 16 34 35 36 4 16 19 33 7 17 3 16 10 22 10 22 10 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 14 11 14 1 15 1 15 9 23 9 23 4 17 4 17 2 16 2 16 17 30 17 30 6 23 6 23 15 31 15 31 18 19 18 19 11 31 11 31 3 4 3 4 20 32 20 32 3 33 3 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-19.0594 102.202 -139.7319 10.822 -171.0954 -178.2091 1.0226 -63.8114 178.3301 60.6137 179.5116 0.0386 -0.0844 179.8919 -0.3763 179.3107 179.7363 -0.8894 14.8156 -165.725 -102.2483 77.2112 128.9293 -51.6113 170.7411 -68.8126 49.9945 -67.5886 52.8578 171.6649 60.9079 -178.6458 -59.8387 71.475 -167.4602 -46.9477 -48.948 72.1168 -167.3708 -176.94 -55.8753 64.6372 -3.741 175.6589 174.0988 -6.5013 -178.3793 3.7322 3.605 -174.2835 173.8148 -8.1314 -8.3038 169.75 -178.683 1.6476 1.8751 -177.7942 -2.3048 178.4075 177.0991 -2.1885 -179.5112 0.2826 -1.3958 178.398 -1.6395 -179.6383 178.9406 0.9417 -179.0174 0.6459 0.6814 -179.6553 -178.0853 1.8194 1.1081 -178.9873 -0.8584 179.4936 179.3579 -0.2901 179.95 0.5174 0.0148 -179.4178 -179.9767 0.3223 -0.065 -179.7661 0.0952 -179.8731 179.7916 -0.1767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10785 LenP2D= 35057.</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= 240 RedAO= T EigKep= 3.29D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 13 out of a maximum of 210</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="102">0.00204 0.00366 0.00391 0.00439 0.01498 0.01553 0.01597 0.01613 0.01631 0.01677 0.01775 0.01797 0.01824 0.01847 0.01897 0.01957 0.02010 0.02068 0.02098 0.02161 0.02214 0.02308 0.02380 0.02407 0.03017 0.04718 0.05622 0.05644 0.05704 0.05716 0.06836 0.08863 0.09990 0.10691 0.13655 0.14651 0.15794 0.15934 0.15990 0.16000 0.16000 0.16001 0.16004 0.16029 0.16031 0.16054 0.16096 0.16149 0.16272 0.16533 0.18137 0.22173 0.22635 0.22822 0.23968 0.24338 0.24709 0.24774 0.24912 0.24965 0.25502 0.28541 0.29446 0.29740 0.31036 0.32494 0.32985 0.33859 0.33897 0.33941 0.33974 0.34041 0.34297 0.34330 0.34337 0.34371 0.34474 0.34562 0.34783 0.35110 0.35813 0.36169 0.36582 0.37039 0.37094 0.37537 0.38308 0.38639 0.39870 0.41203 0.42079 0.43081 0.43609 0.46605 0.49391 0.49990 0.50806 0.51541 0.54063 0.56497 0.59426 0.71768</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.76282169D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00145799 0.00000456 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000194 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">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 R38 R39 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 A62 A63 A64 A65 A66 A67 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 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">2.86428 2.64247 2.63560 2.77314 2.68238 2.66621 2.62601 2.49182 2.86874 2.92215 2.90229 2.74565 2.68145 2.78272 2.76420 2.74318 2.69039 2.57824 2.07131 2.05854 2.70444 2.08877 2.08600 2.08761 2.08422 2.08813 2.08518 2.67299 2.62482 2.06680 2.72843 2.76244 2.06568 2.60095 2.05167 2.05357 2.08773 2.07880 2.08734 2.05591 2.10402 1.84034 1.99995 1.89284 1.87674 1.81642 1.94900 1.96665 1.95410 2.06695 2.19491 2.01634 2.06735 2.17432 2.04143 2.13789 2.00427 2.13833 2.11542 2.05254 2.11506 2.11632 2.06534 2.10043 2.16665 2.02288 2.09365 1.92045 1.93097 1.92648 1.88519 1.89802 1.90188 1.92974 1.92075 1.92482 1.89851 1.89473 1.89458 2.02918 2.17258 2.08131 2.08484 2.06821 2.13014 2.02631 2.41399 1.84289 2.11247 2.04115 2.12949 2.11905 1.91413 2.24996 1.86648 2.25275 2.16389 1.96093 2.00784 2.31441 1.93857 1.82646 1.93759 1.91331 1.92970 1.91554 -0.70932 1.40086 -2.80686 0.41422 -2.80446 -3.01238 0.11258 -1.20061 3.01940 0.95407 3.13468 0.00184 -0.00336 3.13497 -0.00114 3.13871 3.12988 -0.02231 0.56210 -2.59887 -1.50279 1.61943 2.56333 -0.59764 3.12403 -1.07736 1.02915 -1.08467 0.99713 3.10363 1.13917 -3.06221 -0.95570 1.08921 -3.09622 -1.00648 -0.95780 1.13996 -3.05348 3.11104 -1.07439 1.01536 -0.07006 3.05679 2.95927 -0.19706 -3.14094 0.08363 0.10156 -2.95706 2.98425 -0.20742 -0.26673 2.82479 -3.12367 0.01973 0.03154 -3.10824 -0.04168 3.11563 3.08537 -0.04051 -3.10738 0.03391 -0.04290 3.09840 -0.09786 3.09480 3.06380 -0.02672 -3.11818 0.01060 0.02175 -3.13265 -3.10317 0.04218 0.02133 -3.11650 -0.01139 -3.13951 3.13052 0.00239 -3.13884 0.01236 0.00015 -3.13183 3.13593 0.00616 -0.00215 -3.13193 0.00349 -3.13408 3.13402 -0.00355</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">-0.00009 0.00003 0.00002 0.00001 0.00005 -0.00003 0.00002 -0.00006 0.00007 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">0.00006 -0.00009 0.00005 0.00000 0.00008 -0.00008 -0.00006 -0.00002 -0.00007 0.00006 -0.00004 -0.00003 -0.00003 0.00000 0.00006 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00008 -0.00005 -0.00002 0.00003 0.00006 -0.00005 -0.00003 -0.00009 0.00009 0.00003 0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00007 0.00007 -0.00004 0.00003 0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00006 -0.00011 0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00005 -0.00006 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00004 0.00005 -0.00009 -0.00006 0.00004 0.00005 -0.00003 -0.00003 0.00003 0.00035 0.00024 0.00024 -0.00031 -0.00028 0.00292 0.00312 -0.00230 -0.00226 -0.00234 0.00020 -0.00006 0.00011 0.00000 -0.00001 -0.00003 -0.00025 0.00007 -0.00020 -0.00019 -0.00011 -0.00011 -0.00015 -0.00014 0.00015 0.00006 0.00006 0.00014 0.00005 0.00005 0.00020 0.00011 0.00012 -0.00014 -0.00017 -0.00013 -0.00024 -0.00027 -0.00023 -0.00021 -0.00024 -0.00020 0.00001 -0.00009 0.00006 -0.00004 0.00011 0.00007 0.00007 0.00003 0.00006 -0.00001 0.00011 0.00004 -0.00008 -0.00007 0.00001 0.00002 0.00023 0.00004 0.00014 -0.00005 -0.00012 -0.00008 -0.00009 -0.00005 -0.00004 0.00003 -0.00004 0.00002 0.00007 0.00008 0.00005 0.00007 -0.00011 0.00014 0.00010 0.00035 0.00003 0.00000 -0.00002 -0.00004 0.00017 -0.00011 0.00000 -0.00029 -0.00017 -0.00007 0.00007 0.00016 -0.00011 0.00003 -0.00020 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">-0.00021 0.00001 0.00004 0.00001 0.00009 -0.00007 0.00002 -0.00008 0.00017 0.00001 -0.00005 0.00005 -0.00002 0.00007 -0.00003 0.00007 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00006 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00006 0.00006 0.00001 0.00002 0.00000 0.00011 0.00000 -0.00011 -0.00006 0.00007 0.00002 0.00000 -0.00001 -0.00005 0.00008 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00006 0.00005 -0.00003 -0.00002 0.00006 0.00002 0.00000 -0.00003 -0.00003 0.00015 0.00006 -0.00006 -0.00010 -0.00003 0.00003 -0.00005 0.00002 0.00000 -0.00007 0.00008 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00013 0.00013 0.00003 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00011 0.00000 0.00005 -0.00004 -0.00011 0.00002 0.00031 0.00039 0.00144 0.00168 -0.00300 -0.00290 -0.00297 0.00050 0.00073 -0.00107 -0.00040 0.00014 0.00004 0.00019 -0.00009 -0.00029 -0.00023 -0.00036 -0.00030 -0.00031 -0.00026 -0.00044 -0.00044 -0.00045 -0.00043 -0.00043 -0.00044 -0.00054 -0.00054 -0.00056 -0.00015 -0.00015 -0.00005 -0.00013 -0.00012 -0.00002 0.00001 0.00002 0.00012 -0.00002 0.00019 0.00022 0.00043 -0.00002 -0.00011 -0.00024 -0.00033 -0.00029 -0.00016 -0.00005 0.00008 0.00003 0.00013 -0.00017 -0.00006 0.00015 -0.00007 0.00036 0.00014 0.00005 0.00001 0.00013 0.00009 0.00034 0.00021 0.00028 0.00015 -0.00002 0.00000 -0.00012 -0.00010 -0.00033 -0.00034 -0.00009 -0.00011 -0.00001 -0.00004 0.00003 0.00001 -0.00018 0.00007 -0.00017 0.00008 -0.00046 0.00000 -0.00047 -0.00001 0.00098 0.00015 0.00054 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">-0.00015 -0.00008 0.00010 0.00002 0.00017 -0.00015 -0.00004 -0.00010 0.00011 0.00008 -0.00009 0.00003 -0.00005 0.00007 0.00003 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00005 0.00000 0.00005 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00006 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00013 0.00001 -0.00001 0.00004 0.00006 0.00006 -0.00003 -0.00020 0.00003 0.00009 0.00005 -0.00004 0.00001 -0.00004 0.00010 -0.00006 0.00001 0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00008 0.00013 -0.00002 0.00002 -0.00003 -0.00005 0.00020 0.00009 -0.00009 -0.00011 -0.00004 0.00009 -0.00016 0.00008 0.00002 -0.00006 0.00004 -0.00006 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00006 0.00001 -0.00002 -0.00008 0.00009 0.00006 0.00006 -0.00013 -0.00002 0.00005 0.00005 -0.00013 -0.00002 0.00008 0.00031 0.00014 0.00026 0.00000 0.00011 0.00436 0.00480 -0.00530 -0.00516 -0.00531 0.00070 0.00066 -0.00096 -0.00040 0.00012 0.00001 -0.00006 -0.00002 -0.00048 -0.00042 -0.00047 -0.00041 -0.00046 -0.00039 -0.00029 -0.00038 -0.00039 -0.00029 -0.00038 -0.00039 -0.00034 -0.00043 -0.00044 -0.00029 -0.00032 -0.00018 -0.00037 -0.00039 -0.00025 -0.00019 -0.00022 -0.00008 -0.00002 0.00010 0.00028 0.00039 0.00008 -0.00004 -0.00018 -0.00030 -0.00023 -0.00017 0.00006 0.00012 -0.00005 0.00006 -0.00016 -0.00005 0.00038 -0.00003 0.00050 0.00009 -0.00007 -0.00007 0.00004 0.00005 0.00030 0.00024 0.00023 0.00017 0.00004 0.00008 -0.00006 -0.00002 -0.00045 -0.00021 0.00000 0.00024 0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00004 -0.00017 -0.00021 -0.00063 -0.00007 -0.00041 0.00015 0.00086 0.00018 0.00034 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.86413 2.64239 2.63569 2.77316 2.68255 2.66606 2.62597 2.49172 2.86885 2.92223 2.90220 2.74567 2.68140 2.78279 2.76423 2.74320 2.69044 2.57824 2.07130 2.05853 2.70446 2.08876 2.08605 2.08761 2.08426 2.08813 2.08520 2.67297 2.62480 2.06681 2.72849 2.76241 2.06568 2.60098 2.05168 2.05360 2.08773 2.07881 2.08735 2.05604 2.10403 1.84033 1.99999 1.89290 1.87680 1.81639 1.94880 1.96668 1.95419 2.06700 2.19487 2.01635 2.06731 2.17442 2.04136 2.13790 2.00431 2.13829 2.11546 2.05248 2.11508 2.11632 2.06530 2.10047 2.16665 2.02288 2.09365 1.92044 1.93089 1.92661 1.88517 1.89804 1.90185 1.92969 1.92095 1.92491 1.89841 1.89462 1.89454 2.02927 2.17243 2.08138 2.08486 2.06815 2.13018 2.02624 2.41403 1.84291 2.11246 2.04118 2.12947 2.11911 1.91407 2.24997 1.86646 2.25268 2.16398 1.96100 2.00790 2.31429 1.93856 1.82651 1.93763 1.91318 1.92968 1.91562 -0.70901 1.40100 -2.80660 0.41422 -2.80435 -3.00802 0.11738 -1.20590 3.01424 0.94877 3.13538 0.00251 -0.00432 3.13456 -0.00102 3.13872 3.12982 -0.02233 0.56162 -2.59928 -1.50327 1.61902 2.56287 -0.59803 3.12374 -1.07774 1.02876 -1.08496 0.99674 3.10324 1.13884 -3.06264 -0.95614 1.08891 -3.09654 -1.00665 -0.95816 1.13957 -3.05373 3.11084 -1.07461 1.01528 -0.07008 3.05689 2.95955 -0.19667 -3.14085 0.08359 0.10139 -2.95735 2.98402 -0.20759 -0.26668 2.82490 -3.12372 0.01979 0.03138 -3.10829 -0.04129 3.11560 3.08587 -0.04042 -3.10745 0.03384 -0.04285 3.09844 -0.09756 3.09504 3.06404 -0.02655 -3.11813 0.01069 0.02169 -3.13268 -3.10362 0.04198 0.02133 -3.11626 -0.01138 -3.13954 3.13053 0.00236 -3.13885 0.01231 -0.00002 -3.13204 3.13530 0.00608 -0.00256 -3.13178 0.00435 -3.13390 3.13436 -0.00390</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">0.000090 0.000015 0.010000 0.001458</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">-2.601294e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 19 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 8 14 21 18 20 11 18 9 12 13 7 8 10 11 14 15 10 22 23 17 24 25 26 27 28 29 16 17 30 18 19 31 20 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.5157 1.3983 1.3947 1.4675 1.4195 1.4109 1.3896 1.3186 1.5181 1.5463 1.5358 1.4529 1.419 1.4726 1.4628 1.4516 1.4237 1.3643 1.0961 1.0893 1.4311 1.1053 1.1039 1.1047 1.1029 1.105 1.1034 1.4145 1.389 1.0937 1.4438 1.4618 1.0931 1.3764 1.0857 1.0867 1.1048 1.1001 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">5 14 18 11 1 1 1 9 9 12 7 7 8 6 6 11 1 1 6 5 5 10 6 6 9 4 4 7 5 5 5 24 24 25 5 5 5 27 27 28 2 2 7 8 8 17 14 14 18 11 11 15 3 3 4 16 16 20 3 3 19 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">8 21 20 18 9 12 13 12 13 13 8 10 10 11 14 14 6 15 15 10 22 22 9 23 23 7 17 17 24 25 26 25 26 26 27 28 29 28 29 29 7 16 16 17 30 30 18 19 19 15 31 31 4 16 16 20 32 32 19 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">117.7948 120.5517 105.4435 114.5887 108.4517 107.5294 104.073 111.6695 112.681 111.9618 118.4277 125.759 115.5277 118.4504 124.5794 116.9652 122.492 114.8364 122.517 121.2048 117.6018 121.1839 121.2562 118.3353 120.3458 124.1401 115.9026 119.9572 110.0339 110.6367 110.3793 108.0136 108.7485 108.9696 110.5662 110.0511 110.2839 108.7763 108.5601 108.5514 116.2633 124.4799 119.25 119.4523 118.4997 122.0481 116.0988 138.3114 105.5896 121.0354 116.9494 122.0109 121.4129 109.6717 128.9131 106.9416 129.0733 123.9816 112.3532 115.0405 132.606 111.072 104.6487 111.0156 109.6244 110.5637 109.7522</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">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 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">8 8 8 5 5 21 21 14 14 14 20 20 18 18 18 18 11 11 1 1 12 12 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 11 11 1 1 6 6 5 5 22 22 4 4 7 7 2 2 7 7 8 8 30 30 14 14 19 19 14 14 18 18 16 16 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">5 5 5 8 8 14 14 21 21 21 18 18 20 20 11 11 18 18 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">9 12 13 6 15 7 16 34 35 36 4 16 19 33 7 17 3 16 10 22 10 22 10 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 14 11 14 1 15 1 15 9 23 9 23 4 17 4 17 2 16 2 16 17 30 17 30 6 23 6 23 15 31 15 31 18 19 18 19 11 31 11 31 3 4 3 4 20 32 20 32 3 33 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-40.6412 80.2634 -160.8212 23.7328 -160.6838 -172.5968 6.4505 -68.7897 172.9988 54.6644 179.6038 0.1057 -0.1925 179.6203 -0.0654 179.8348 179.3291 -1.2782 32.2061 -148.904 -86.1036 92.7863 146.868 -34.2421 178.9934 -61.7281 58.9658 -62.1472 57.1312 177.8251 65.2699 -175.4517 -54.7578 62.4069 -177.4005 -57.6668 -54.8778 65.3149 -174.9515 178.2494 -61.558 58.1757 -4.0143 175.141 169.5539 -11.2908 -179.9624 4.7916 5.8192 -169.4268 170.9848 -11.8841 -15.2827 161.8484 -178.9732 1.1304 1.8071 -178.0892 -2.3878 178.5123 176.7789 -2.321 -178.0399 1.9429 -2.4577 177.5251 -5.6069 177.3191 175.543 -1.531 -178.6584 0.6076 1.2463 -179.4878 -177.7987 2.4169 1.2221 -178.5623 -0.6524 -179.8807 179.3654 0.1371 -179.8425 0.7079 0.0086 -179.4409 179.6758 0.3527 -0.1233 -179.4463 0.1999 -179.5696 179.5661</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.332608"
                                 y3="1.028228"
                                 z3="-0.214304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.678701"
                                 y3="-2.16912"
                                 z3="0.223172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.329129"
                                 y3="0.934488"
                                 z3="0.245537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.126243"
                                 y3="1.818852"
                                 z3="0.069741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.044312"
                                 y3="-0.265722"
                                 z3="-0.015093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.14707"
                                 y3="-0.045738"
                                 z3="-0.101318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.272473"
                                 y3="0.147755"
                                 z3="0.011447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.973405"
                                 y3="1.075023"
                                 z3="-0.141096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.138712"
                                 y3="-1.44883"
                                 z3="-0.201406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.802227"
                                 y3="-1.343942"
                                 z3="-0.224056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.775171"
                                 y3="1.486995"
                                 z3="-0.004507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.586732"
                                 y3="-0.189157"
                                 z3="1.410558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.134313"
                                 y3="-0.186128"
                                 z3="-1.080126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.23613"
                                 y3="-0.926094"
                                 z3="0.153595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.468394"
                                 y3="2.417601"
                                 z3="-0.152839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.587004"
                                 y3="-0.628757"
                                 z3="0.221109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.121833"
                                 y3="2.612113"
                                 z3="-0.094867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.941169"
                                 y3="0.778405"
                                 z3="0.166942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.85727"
                                 y3="-1.325793"
                                 z3="0.338995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.836458"
                                 y3="-0.383328"
                                 z3="0.34797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.54287"
                                 y3="-3.32026"
                                 z3="0.405791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.648251"
                                 y3="-2.403072"
                                 z3="-0.308007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.172037"
                                 y3="-2.22681"
                                 z3="-0.367813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.271437"
                                 y3="-1.014124"
                                 z3="1.629333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.772485"
                                 y3="-0.225451"
                                 z3="2.145746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.124553"
                                 y3="0.752989"
                                 z3="1.576238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.713805"
                                 y3="-0.298505"
                                 z3="-2.087794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.896706"
                                 y3="-0.958191"
                                 z3="-0.940143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.633421"
                                 y3="0.792426"
                                 z3="-1.054446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.183462"
                                 y3="3.238579"
                                 z3="-0.21146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.320784"
                                 y3="3.612902"
                                 z3="-0.108733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.985119"
                                 y3="-2.388386"
                                 z3="0.40123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.904053"
                                 y3="-0.387128"
                                 z3="0.413179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.206837"
                                 y3="-3.431243"
                                 z3="-0.456615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.811208"
                                 y3="-4.13777"
                                 z3="0.451907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.093944"
                                 y3="-3.232105"
                                 z3="1.347134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.18679999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-12-14(10)15(19-3)11-7-9-20-16(11)18-12/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,17,15,10,19,9,20,6,16,11,8,7,14,18,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:36OOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s1s6;s5;s6s9;s4s7;s5;s5;s2s7;s8;s14;s11s15;s3s4s16;s16;s3s19;s2;s9;s10;s12;s12;s12;s13;s13;s13;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.148303 0.000000 7.676096 4.791504 0.000000 5.523117 4.245332 2.380275 0.000000 1.490139 5.097700 8.463034 6.513708 0.000000 2.437775 2.819128 5.574039 3.771012 2.906861 0.000000 3.717903 2.361728 4.138865 2.496483 4.336623 1.437100 0.000000 1.361977 4.206046 6.315946 4.171912 2.470249 1.393024 2.434556 0.000000 2.484669 3.907906 7.851663 6.202501 1.501522 2.438303 3.772343 2.780542 0.000000 2.823004 2.652534 6.557842 5.051976 2.496632 1.459325 2.566126 2.426433 1.340786 0.000000 4.138639 3.664467 3.605330 1.393211 5.128308 2.460417 1.430568 2.782633 4.896562 3.834760 0.000000 2.386426 5.749341 9.061591 7.133998 1.527273 3.760002 5.067829 3.291695 2.506385 3.429134 5.793263 0.000000 2.338899 6.278692 9.621325 7.619568 1.526019 4.108026 5.525970 3.530385 2.519720 3.629902 6.235246 2.550169 0.000000 4.982779 1.364068 3.610659 2.886877 5.324248 2.553360 1.449825 3.793735 4.420240 3.090118 2.461804 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5.183023 6.381532 4.267954 3.714370 5.655244 5.078203 3.936015 4.885428 6.955960 7.524328 2.426875 6.504062 2.892838 6.181824 4.337205 3.055946 4.413234 0.000000 3.447061 4.365707 8.665120 7.163248 2.193383 3.443203 4.688373 3.863950 1.087001 2.129932 5.898423 2.955610 2.778379 5.123643 5.292895 6.504349 6.134585 7.332655 7.609993 8.746425 5.319631 0.000000 3.909847 1.943662 6.374389 5.238080 3.495746 2.197434 2.805175 3.405245 2.121498 1.094194 4.209033 4.356004 4.513469 2.786215 4.658819 4.126862 4.959093 5.122084 5.158036 6.325566 3.027345 2.483200 0.000000 3.365896 6.222174 9.893576 8.073645 2.184051 4.576388 5.890879 4.286720 2.844133 3.947056 6.744368 1.094191 2.836468 6.673378 5.423653 7.992915 6.529999 8.532212 9.224717 10.208297 7.297266 2.883955 4.718504 0.000000 2.708328 5.223715 8.401928 6.579055 2.178242 3.460404 4.588704 3.187094 2.721663 3.278552 5.313872 1.097641 3.501767 5.435604 4.192619 6.656574 5.138032 7.070823 7.917592 8.796069 6.392049 3.283043 4.133491 1.770747 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
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                            delimiter="|"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9021 -5.8614 0.5654</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.5669 -111.1484 -124.6560</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.5987 0.6637 -1.4203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8902 3.3087 -10.1989 -13.5987 0.6637 -1.4203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.8504 -24.1410 -26.3492 15.4168 -65.0477 1.0932 17.2996 4.0966 -6.5846 -6.2165</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5977.9857 -1620.6750 -334.0851 -22.7405 -99.0023 -25.0000 29.8703 -136.8218 52.3005 -1409.6096 -1193.6188 -379.6076 5.3359 -34.8570 31.1490</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.379956"
                                 y3="1.046454"
                                 z3="-0.49928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.683408"
                                 y3="-2.212225"
                                 z3="0.155678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.328275"
                                 y3="0.939346"
                                 z3="0.426809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.131217"
                                 y3="1.833443"
                                 z3="0.147154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.074646"
                                 y3="-0.241066"
                                 z3="-0.10295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.168605"
                                 y3="-0.025843"
                                 z3="-0.253028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.258909"
                                 y3="0.158356"
                                 z3="-0.054803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.996405"
                                 y3="1.125106"
                                 z3="-0.312358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-3.200713"
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                                 z3="-0.525361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.534228">
                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.194754"
                                 z3="-0.862569">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="1.211642"
                                 y3="-0.92176"
                                 z3="0.126524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.470904"
                                 y3="2.447983"
                                 z3="-0.28515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.614569"
                                 z3="0.279371">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-0.101811"
                                 y3="2.63627"
                                 z3="-0.145701">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.788135"
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                                 y3="-1.32597"
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                                 x3="4.838072"
                                 y3="-0.37204"
                                 z3="0.531699">
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                           </atom>
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                                 x3="1.534125"
                                 y3="-3.358999"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-2.342346"
                                 z3="-0.805159">
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                                 z3="-0.797967">
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                                 x3="-4.80215"
                                 y3="-1.122595"
                                 z3="1.761888">
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.308608"
                                 y3="-0.159054"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.885713"
                                 y3="0.671302"
                                 z3="1.716683">
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                              </property>
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                                 z3="-1.951616">
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                              </property>
                           </atom>
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                                 x3="-6.021923"
                                 y3="-1.07723"
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                              </property>
                           </atom>
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                                 x3="-5.971577"
                                 y3="0.714889"
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                              </property>
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                                 x3="0.346133"
                                 y3="3.632995"
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                                 id="a33"
                                 x3="5.915926"
                                 y3="-0.438162"
                                 z3="0.653284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.276128"
                                 y3="-3.551782"
                                 z3="-0.301144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.839637"
                                 y3="-4.209123"
                                 z3="0.56568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.037486"
                                 y3="-3.20568"
                                 z3="1.465534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.18679999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-12-14(10)15(19-3)11-7-9-20-16(11)18-12/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,17,15,10,19,9,20,6,16,11,8,7,14,18,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:36OOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s1s6;s5;s6s9;s4s7;s5;s5;s2s7;s8;s14;s11s15;s3s4s16;s16;s3s19;s2;s9;s10;s12;s12;s12;s13;s13;s13;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.249656 0.000000 7.764402 4.826072 0.000000 5.604485 4.296936 2.388448 0.000000 1.515711 5.156689 8.501947 6.548196 0.000000 2.469926 2.894350 5.622229 3.808663 2.917862 0.000000 3.771951 2.417469 4.171527 2.520366 4.352190 1.452934 0.000000 1.398334 4.305605 6.370436 4.213093 2.495869 1.418963 2.467262 0.000000 2.461392 4.024496 7.943775 6.276179 1.518072 2.472795 3.826840 2.813129 0.000000 2.811563 2.768842 6.634372 5.107988 2.512394 1.472552 2.603844 2.445974 1.364345 0.000000 4.221562 3.739547 3.616285 1.389624 5.171925 2.505117 1.462751 2.826934 4.974557 3.894433 0.000000 2.469903 5.502785 8.742062 6.849246 1.546337 3.541843 4.789461 3.165889 2.535608 3.319066 5.545104 0.000000 2.405872 6.497718 9.887194 7.872921 1.535826 4.286974 5.735723 3.699764 2.541919 3.751762 6.484435 2.554661 0.000000 5.034706 1.394698 3.642429 2.904684 5.334871 2.571439 1.451630 3.830645 4.486704 3.146127 2.484462 5.689298 6.733146 0.000000 2.377943 5.152954 6.034348 3.679649 3.747486 2.492435 2.878837 1.423691 4.233271 3.780100 2.455029 4.228373 4.777384 4.326742 0.000000 6.239602 2.485880 2.340791 2.493020 6.679944 3.835517 2.472767 4.935142 5.893986 4.551116 2.807394 6.971620 8.084615 1.414485 5.112650 0.000000 3.660432 4.920905 4.778387 2.390964 4.905538 2.869915 2.505682 2.429172 5.109363 4.325835 1.431128 5.293606 6.057330 3.802478 1.388997 4.238111 0.000000 6.357576 3.747438 1.419456 1.318615 7.085458 4.206982 2.759250 4.967803 6.556564 5.267256 2.279192 7.366415 8.468092 2.425339 4.732085 1.443825 3.571215 0.000000 7.667714 3.300766 2.315617 3.609222 8.016899 5.231230 3.917943 6.384587 7.117812 5.774382 4.208098 8.263631 9.418906 2.688104 6.564266 1.461818 5.627363 2.314298 0.000000 8.403037 4.559485 1.410896 3.512705 8.936246 6.067604 4.646939 7.047266 8.173934 6.827011 4.505548 9.163785 10.342677 3.690170 6.958660 2.281199 5.823337 2.252127 1.376365 0.000000 6.674092 1.467483 5.127144 5.238179 6.444889 4.355829 3.781471 5.763906 5.221481 4.081681 4.964098 6.679532 7.749578 2.485845 6.584744 2.946200 6.247335 4.380260 3.081148 4.454142 0.000000 3.417719 4.490664 8.761381 7.236208 2.246740 3.476453 4.743419 3.895233 1.096089 2.147438 5.974920 3.144560 2.744163 5.198402 5.309657 6.607971 6.178837 7.407522 7.721694 8.865138 5.489288 0.000000 3.879127 2.134191 6.479311 5.305652 3.507824 2.208566 2.855672 3.414335 2.133030 1.089332 4.272891 4.257788 4.624726 2.887889 4.648264 4.251523 4.974278 5.204985 5.293307 6.461304 3.272492 2.482364 0.000000 3.440973 5.818810 9.455088 7.708249 2.187230 4.297138 5.527704 4.150525 2.806726 3.752138 6.433269 1.105328 2.848951 6.235418 5.294959 7.550456 6.313568 8.099597 8.751884 9.747337 6.837875 3.047840 4.520415 0.000000 2.731840 4.834814 7.864610 6.067631 2.193825 3.075022 4.105091 2.914518 2.775838 3.106146 4.843943 1.103864 3.511199 4.933927 3.895489 6.141967 4.742802 6.526675 7.405125 8.272158 5.984479 3.538112 3.990384 1.787428 0.000000 2.705280 6.462707 9.307696 7.283632 2.191189 4.264113 5.465199 3.559641 3.491501 4.272033 5.991594 1.104717 2.770572 6.499553 4.338761 7.714542 5.496843 7.945550 9.048744 9.851129 7.678004 4.104208 5.269618 1.796411 1.797700 0.000000 2.659684 6.599647 9.918362 7.921247 2.182954 4.409340 5.821908 3.859778 2.767166 3.844064 6.552104 3.513032 1.102920 6.812280 4.888074 8.141488 6.130691 8.513002 9.464959 10.375681 7.864213 2.881416 4.616353 3.853439 4.352134 3.783872 0.000000 3.391353 6.843162 10.595214 8.689764 2.177953 4.978378 6.424845 4.597927 2.841691 4.188515 7.311752 2.816241 1.104991 7.272159 5.765539 8.663525 7.003506 9.181780 9.930659 10.942107 7.969298 2.650582 4.922277 2.663421 3.839390 3.120940 1.794990 0.000000 2.614388 7.308609 10.352545 8.212959 2.179751 4.871559 6.278312 4.006050 3.491404 4.599375 6.830702 2.792108 1.103431 7.402260 4.832576 8.701868 6.192333 8.939193 10.084721 10.922111 8.608842 3.813944 5.555679 3.206938 3.784512 2.551623 1.791293 1.792876 0.000000 2.551808 6.216833 6.952197 4.566556 4.021075 3.462434 3.971760 2.170030 4.810823 4.607597 3.459104 4.465367 4.783181 5.420222 1.093704 6.181963 2.176630 5.708591 7.625731 7.954393 7.656667 5.851301 5.549551 5.565023 4.312793 4.315218 4.897263 5.828631 4.598742 0.000000 4.551862 5.861327 4.838369 2.548552 5.878082 3.962298 3.476305 3.437272 6.177419 5.417114 2.158932 6.208075 6.951545 4.642693 2.175748 4.817372 1.093111 3.859678 6.098175 6.053073 7.118570 7.249765 6.045913 7.256289 5.658390 6.285635 7.007906 7.935746 6.975213 2.548788 0.000000 8.232971 3.371219 3.348417 4.649589 8.409405 5.764429 4.589708 7.028140 7.371596 6.061708 5.112917 8.644270 9.789189 3.203942 7.372590 2.305726 6.543788 3.377983 1.085695 2.177966 2.676946 7.843248 5.420816 9.012722 7.808001 9.507048 9.836702 10.200032 10.532615 8.454310 7.092693 0.000000 9.483982 5.547446 2.114108 4.443015 10.021092 7.154159 5.732283 8.122885 9.243561 7.894381 5.531537 10.228181 11.428182 4.758323 7.985972 3.357597 6.804680 3.254647 2.258394 1.086704 5.268466 9.911840 7.489085 10.796972 9.319570 10.910414 11.453255 12.021017 12.008033 8.958600 6.942011 2.720692 0.000000 7.292072 2.130693 4.991138 5.405795 7.164667 4.929578 4.230246 6.334662 5.885637 4.695046 5.295596 7.560949 8.404809 2.869329 7.073732 3.009806 6.631044 4.425067 2.828006 4.167487 1.104780 6.119376 3.798539 7.762671 6.911780 8.555584 8.392957 8.664502 9.290515 8.155618 7.441741 2.251721 4.884025 0.000000 6.823502 2.044531 6.220660 6.193218 6.351592 4.712021 4.449394 6.104759 5.035832 4.101345 5.760712 6.555644 7.562822 3.337364 7.097856 4.005643 6.946351 5.423398 4.169096 5.541827 1.100052 5.097492 3.209420 6.541202 5.960748 7.610715 7.706738 7.632896 8.484021 8.131443 7.887301 3.671832 6.324282 1.801940 0.000000 7.161690 2.129835 4.848495 5.209575 6.971889 4.831546 4.097743 6.179715 5.884988 4.758733 5.109570 6.993354 8.362467 2.773312 6.880232 2.901618 6.426589 4.263001 2.799835 4.092047 1.104573 6.231805 4.105045 7.155954 6.172396 7.938812 8.582469 8.589121 9.151457 7.951215 7.220466 2.356792 4.833343 1.816009 1.803186 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6925688 0.1950590 0.1582907</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= 232 232 233 233 233 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10756 LenP2D= 34898.</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= 240 RedAO= T EigKep= 3.29D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 232 233 233 233 234 MxSgAt= 36 MxSgA2= 36.</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">-935.679043657171</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.757139016430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078095359259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.915949069809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158810053379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.436530224861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.479418844948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.922063948256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.485533723395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.976754914520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054690966263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977502982447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000748067927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977609615880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106633433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977625314328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015698448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977629398152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004083824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977841558399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212160247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977841651126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977841679462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977841978244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977842001713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977842002667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977842002739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977842002770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.977842002763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-935.977842003</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">9.324229362093e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.432752068945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.939246628274e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.54918083e-01 -2.30603796e+00 2.22456811e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 7 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007927507 0.001431786 -0.005331731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001266160 -0.011540336 0.001521369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003681004 -0.002766381 0.000372957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004384169 -0.003860472 0.000734290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009564643 0.005681482 0.000733228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005993377 -0.008547881 0.002083647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003345142 -0.004550361 -0.000252044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009421470 0.025194449 0.001291641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017128619 -0.001714822 -0.001810165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014427735 -0.009857051 -0.003889736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009357741 0.021744067 -0.000036378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003573478 0.000067807 0.008532188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007621868 -0.002124635 -0.005026600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019405418 0.016383878 -0.003308794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016813501 -0.009399630 -0.000581552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019359418 0.014039735 0.000444688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023480273 0.001008388 0.000642443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019089082 0.004792557 -0.001612538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010560043 -0.006205601 -0.000033069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006676811 0.014078091 -0.000355902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011253509 -0.005269642 0.000135116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500673 -0.006140506 -0.001772865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005604423 0.004289017 0.001166048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004168296 -0.006392439 0.000610838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004556508 -0.001238876 0.001592152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003548353 0.004218879 -0.002054009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003313725 -0.001487340 -0.002755344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004685064 -0.006078036 0.001347713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001055562 0.003102698 0.003306858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698398 0.001241962 -0.000087186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001433088 -0.001711477 0.000313071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006793176 -0.008796351 0.000904010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012636175 -0.006295305 0.001029855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005211549 -0.003942724 -0.003538384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005322952 -0.006797159 0.001025229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004537963 -0.002557771 0.004658955</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025194449</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007790036</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">-935.991066726618</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991083589328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016862710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991083555354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991083644538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991083711416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991083719632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991083720043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991083720076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991083720099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-935.991083720</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">9.315394320787e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.403945675843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.925394680400e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">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 V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.825682 -18.814376 -18.786269 -13.997955 -9.992555 -9.989117 -9.972611 -9.968565 -9.967846 -9.963808 -9.945880 -9.935279 -9.932649 -9.924689 -9.920722 -9.907371 -9.905613 -9.903652 -9.902114 -9.889163 -9.887753 -1.019158 -0.990871 -0.963000 -0.873145 -0.777661 -0.761057 -0.747063 -0.718134 -0.707199 -0.678191 -0.661448 -0.642810 -0.626716 -0.603748 -0.573241 -0.560743 -0.548567 -0.543816 -0.499407 -0.498236 -0.472503 -0.463759 -0.445053 -0.434843 -0.433419 -0.425298 -0.414186 -0.409359 -0.406329 -0.402659 -0.394000 -0.381065 -0.373780 -0.368125 -0.359497 -0.355755 -0.344315 -0.336457 -0.330886 -0.328946 -0.326669 -0.319653 -0.311791 -0.307166 -0.300809 -0.272243 -0.265111 -0.259224 -0.252292 -0.220136 -0.219165 -0.202429 -0.170938 -0.087547 -0.047440 -0.037073 -0.012623 0.014925 0.023107 0.055765 0.061635 0.066334 0.078444 0.092951 0.098661 0.107484 0.117311 0.118577 0.123019 0.129834 0.133655 0.138308 0.144142 0.150860 0.157605 0.159481 0.163642 0.168186 0.174994 0.180184 0.184710 0.186847 0.193834 0.201297 0.202556 0.209478 0.211710 0.220662 0.228810 0.230750 0.242207 0.253671 0.257606 0.261172 0.270864 0.272147 0.281889 0.289385 0.294424 0.300433 0.307548 0.309888 0.312521 0.324604 0.329314 0.331146 0.340561 0.347925 0.351389 0.354979 0.359192 0.365846 0.370757 0.373490 0.377334 0.380341 0.390516 0.396293 0.399333 0.401424 0.411766 0.413316 0.424642 0.430503 0.430727 0.442024 0.449654 0.462779 0.475738 0.482172 0.492785 0.499887 0.505279 0.517015 0.532912 0.543338 0.555084 0.582111 0.588763 0.604003 0.613314 0.631956 0.638579 0.656216 0.677907 0.686772 0.689874 0.692922 0.703637 0.745214 0.755427 0.762009 0.779784 0.807038 0.821301 0.837820 0.849076 0.855692 0.889335 0.894730 0.911330 0.920567 0.933140 0.945977 0.967725 0.980685 0.985347 0.999288 1.004358 1.023957 1.039549 1.055431 1.059504 1.067138 1.081122 1.101736 1.105817 1.113746 1.121996 1.130085 1.143530 1.150756 1.157760 1.169697 1.208618 1.221941 1.236581 1.270364 1.272868 1.283904 1.306115 1.366820 1.429553 1.461648 1.501619 1.757860 1.805111 1.829403 22.273606 22.440908 22.484798 22.492074 22.509621 22.544087 22.566073 22.605234 22.619379 22.635547 22.644806 22.648301 22.687005 22.732992 22.748125 22.752214 22.793915 31.572444 41.524586 41.552843 41.586787</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.115307 29.115967 29.115823 22.044936 15.955728 15.953253 15.961157 15.958200 15.955852 15.954305 15.954368 15.952537 15.953593 15.954358 15.953750 15.953382 15.953950 15.953690 15.954727 15.955583 15.955713 2.456876 2.549267 2.470065 1.917044 1.647628 1.748443 1.596467 1.657786 1.678052 1.797199 1.677329 1.692004 1.358756 1.704015 1.680139 1.561541 1.575813 1.605513 1.665997 1.478406 1.530257 1.648777 1.377510 1.203020 1.442544 1.596878 1.518042 1.305394 1.215370 1.270535 1.352578 1.322170 1.450996 1.365436 1.239111 1.197304 1.124683 1.557416 1.928421 1.351617 1.941012 1.339210 1.480987 1.326836 2.112441 1.782788 1.766027 1.581286 1.565146 1.555533 1.874380 1.606449 1.695045 1.641465 1.677350 1.800643 1.676201 1.696933 1.877910 2.056295 1.549934 1.917687 1.996243 1.201297 1.479852 1.561728 1.513173 1.484303 1.265306 1.385293 1.373978 1.702843 1.409942 1.525322 1.310078 1.384649 1.540686 1.313852 1.507729 1.330057 1.242190 1.446020 1.433644 1.577467 1.432293 1.286624 1.593061 1.599522 1.317818 1.353449 1.774113 1.533826 1.431604 1.543191 1.435627 1.870529 1.504112 1.758193 1.433216 1.899475 1.692740 1.257352 1.934510 1.521567 1.723979 1.578948 1.791687 2.327069 1.682141 1.911183 1.692711 1.649181 1.872177 2.014045 1.809229 2.213552 2.024841 1.830698 1.687873 1.874056 2.219842 1.969375 1.901690 1.802814 1.911951 1.987907 2.214267 1.929763 2.111176 2.133576 2.236805 1.976341 2.085462 1.931922 2.251792 2.182889 2.153092 2.314335 1.932851 2.392277 2.237985 3.405988 2.955097 2.617731 2.223141 2.791385 2.291408 2.216023 2.187080 2.225716 2.536938 2.197427 2.387995 2.241471 2.754544 2.836082 2.810924 2.537279 2.588165 2.712005 2.688742 2.759944 2.734125 2.930337 3.048969 2.850481 2.931866 2.704891 2.875842 2.698641 2.651718 2.625104 2.626739 2.680015 2.854965 2.891172 2.851314 2.705134 2.751210 2.734430 2.828363 2.875619 2.836627 2.940389 2.834061 2.796497 3.004757 3.053967 2.758913 3.087716 2.957208 2.966039 2.925559 3.044177 4.099604 5.382899 5.457173 5.470969 57.411187 57.398376 57.408668 57.393022 57.406927 57.406767 57.405266 57.401168 57.405842 57.396649 57.392434 57.400790 57.398281 57.399409 57.394982 57.396117 57.380432 80.067050 105.842883 105.841592 105.840441</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.315394320787D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4619.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 12:17:57 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.272236 -0.292203 -0.203342 0.027164 0.224371 0.203631 0.190339 0.094361 -0.257956 -0.285816 -0.109468 -0.713230 -0.725254 0.274580 -0.388554 0.067479 -0.314346 -0.111996 -0.346825 -0.209836 -0.532151 0.236912 0.289124 0.212984 0.238471 0.238679 0.238020 0.205792 0.241472 0.261841 0.270748 0.265137 0.271769 0.233409 0.238788 0.238144</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.98912 -9.97261 -9.96857 -9.96785 -9.96381 -9.94588 -9.93528 -9.93265 -9.92469 -9.92072 -9.90737 -9.90561 -9.90365 -9.90211 -9.88916 -9.88775 -1.01916 -0.99087 -0.96300 -0.87315 -0.77766 -0.76106 -0.74706 -0.71813 -0.70720 -0.67819 -0.66145 -0.64281 -0.62672 -0.60375 -0.57324 -0.56074 -0.54857 -0.54382 -0.49941 -0.49824 -0.47250 -0.46376 -0.44505 -0.43484 -0.43342 -0.42530 -0.41419 -0.40936 -0.40633 -0.40266 -0.39400 -0.38107 -0.37378 -0.36812 -0.35950 -0.35575 -0.34431 -0.33646 -0.33089 -0.32895 -0.32667 -0.31965 -0.31179 -0.30717 -0.30081 -0.27224 -0.26511 -0.25922 -0.25229 -0.22014 -0.21916 -0.20243 -0.17094</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.08755 -0.04744 -0.03707 -0.01262 0.01492 0.02311 0.05577 0.06164 0.06633 0.07844 0.09295 0.09866 0.10748 0.11731 0.11858 0.12302 0.12983 0.13365 0.13831 0.14414 0.15086 0.15761 0.15948 0.16364 0.16819 0.17499 0.18018 0.18471 0.18685 0.19383 0.20130 0.20256 0.20948 0.21171 0.22066 0.22881 0.23075 0.24221 0.25367 0.25761 0.26117 0.27086 0.27215 0.28189 0.28939 0.29442 0.30043 0.30755 0.30989 0.31252 0.32460 0.32931 0.33115 0.34056 0.34792 0.35139 0.35498 0.35919 0.36585 0.37076 0.37349 0.37733 0.38034 0.39052 0.39629 0.39933 0.40142 0.41177 0.41332 0.42464 0.43050 0.43073 0.44202 0.44965 0.46278 0.47574 0.48217 0.49278 0.49989 0.50528 0.51702 0.53291 0.54334 0.55508 0.58211 0.58876 0.60400 0.61331 0.63196 0.63858 0.65622 0.67791 0.68677 0.68987 0.69292 0.70364 0.74521 0.75543 0.76201 0.77978 0.80704 0.82130 0.83782 0.84908 0.85569 0.88933 0.89473 0.91133 0.92057 0.93314 0.94598 0.96772 0.98069 0.98535 0.99929 1.00436 1.02396 1.03955 1.05543 1.05950 1.06714 1.08112 1.10174 1.10582 1.11375 1.12200 1.13008 1.14353 1.15076 1.15776 1.16970 1.20862 1.22194 1.23658 1.27036 1.27287 1.28390 1.30612 1.36682 1.42955 1.46165 1.50162 1.75786 1.80511 1.82940 22.27361 22.44091 22.48480 22.49207 22.50962 22.54409 22.56607 22.60523 22.61938 22.63555 22.64481 22.64830 22.68701 22.73299 22.74812 22.75221 22.79391 31.57244 41.52459 41.55284 41.58679</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                                rows="240">1.13237 0.85929 0.94585 0.92539 1.01758 1.12655 1.27145 0.21755 0.33231 0.45233 1.13230 0.85938 0.94234 0.89977 1.18865 0.96561 1.28376 0.39066 0.15807 0.46570 1.13242 0.85920 0.95977 0.90189 1.04195 1.13297 1.23701 0.21497 0.28011 0.45040 1.15969 0.83032 0.88055 0.76723 0.93523 1.12908 0.88223 -0.09460 0.19521 0.27523 1.17455 0.81388 0.75114 0.49999 0.85798 0.73388 0.89132 -0.00613 0.01823 0.02773 1.17425 0.81388 0.73967 0.48063 0.89520 0.90804 0.82548 -0.17380 -0.08393 0.22818 1.17428 0.81377 0.74182 0.51223 0.90350 0.89518 0.81756 -0.16144 -0.12241 0.23167 1.17442 0.81375 0.76787 0.37940 0.77249 0.96213 0.80264 0.02507 0.00835 0.19273 1.17439 0.81404 0.74853 0.52585 0.92380 0.88791 0.78912 0.00916 0.12804 0.24411 1.17438 0.81398 0.75455 0.53258 0.94097 0.91135 0.76195 0.00801 0.15426 0.23002 1.17436 0.81385 0.75788 0.42820 0.85852 0.91956 0.80123 0.03387 0.08218 0.22402 1.17426 0.81426 0.72718 0.69035 0.93082 0.92462 0.85509 0.23874 0.21988 0.12425 1.17424 0.81427 0.72702 0.70449 0.87201 0.92814 0.91679 0.15255 0.21844 0.21468 1.17443 0.81375 0.76693 0.36126 0.92952 0.78064 0.81769 -0.02435 -0.04400 0.18923 1.17434 0.81403 0.75024 0.57045 0.93888 0.91845 0.77287 0.08376 0.11878 0.24663 1.17422 0.81398 0.74153 0.44743 0.91186 0.89466 0.84673 -0.12194 -0.04772 0.26015 1.17439 0.81400 0.75484 0.55135 0.92243 0.93834 0.75199 0.02018 0.16776 0.22688 1.17434 0.81394 0.77403 0.34690 0.77407 0.92675 0.84619 -0.00636 0.26561 0.19475 1.17429 0.81414 0.74570 0.53063 0.87311 0.94792 0.82577 -0.00359 0.15752 0.27628 1.17447 0.81407 0.77235 0.49633 0.96518 0.74710 0.82379 0.12930 0.04232 0.22863 1.17435 0.81431 0.74995 0.68775 0.89614 0.78242 0.95522 0.16603 0.11793 0.17984 0.51420 0.25802 0.51182 0.21244 0.50836 0.27674 0.50956 0.24850 0.50895 0.26226 0.50874 0.25261 0.50893 0.28815 0.50899 0.25788 0.51135 0.22944 0.51209 0.21687 0.51393 0.23039 0.51070 0.22401 0.51337 0.25785 0.51247 0.24608 0.51209 0.25144</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.280678 -0.286244 -0.210689 0.039827 0.237436 0.192393 0.193838 0.101155 -0.244959 -0.282041 -0.093659 -0.699447 -0.722608 0.234893 -0.388420 0.079089 -0.322151 -0.110243 -0.341782 -0.193553 -0.523942 0.227777 0.275740 0.214901 0.241937 0.228799 0.238656 0.202917 0.233136 0.259216 0.271037 0.255682 0.265288 0.228783 0.241448 0.236469</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">-2.90124929e-01 -2.27939547e+00 3.63714198e-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">-0.7374 -5.7936 0.9245</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9131</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.2342 -110.7732 -125.2631</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.2999 0.0825 -1.6799</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1893 3.6503 -10.8396 -13.2999 0.0825 -1.6799</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.0290 -28.4672 -16.8649 18.4351 -71.5121 9.6317 20.0022 0.9242 -3.8082 -12.1102</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5987.1009 -1631.0515 -374.2215 -30.1003 -186.4258 -29.8747 26.6760 -239.0441 56.1026 -1418.9429 -1208.3802 -386.8142 9.7745 -65.4094 36.3384</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">-935.9910837</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.711E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.324E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3450893,2.7139127,-8.0590019,-9.888176,0.0613509,-1.2489987</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2901249 -2.2793955 0.3637142</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="-3.37995564"
                        y3="1.046454"
                        z3="-0.49928043">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000055765 -0.000108391 -0.000013473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019115 -0.000019040 -0.000047132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000055202 -0.000028839 0.000046022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000049354 -0.000038312 0.000009893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000022178 0.000192423 -0.000014499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017445 0.000050973 -0.000014676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008271 0.000017363 0.000026112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014794 -0.000004296 0.000007025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000045125 -0.000059125 -0.000013957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000022003 -0.000038047 -0.000005806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000025625 -0.000036562 -0.000003038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009364 -0.000036752 -0.000002024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000039053 -0.000029341 0.000042240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017626 0.000022893 0.000023409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024948 0.000024002 0.000018326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010826 -0.000051028 -0.000022336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003825 0.000023920 0.000004849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000079838 0.000085481 -0.000022379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000048481 0.000000745 0.000040308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000030719 0.000039938 -0.000045336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000019167 0.000004239 0.000009161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010382 -0.000000084 0.000009785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002908 0.000012783 -0.000007673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005086 0.000001258 -0.000002379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014373 -0.000001669 0.000004517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000498 0.000007222 0.000010691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000768 0.000007946 -0.000019044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000015344 0.000004035 -0.000016477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011625 0.000011969 -0.000009881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013017 -0.000006313 0.000004696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007548 -0.000006860 0.000007695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000020107 -0.000012888 0.000000663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000014471 -0.000007868 0.000003123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006205 -0.000014796 -0.000008501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002186 -0.000007019 -0.000002170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008683 0.000000037 0.000002266</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.68340834"
                        y3="-2.21222543"
                        z3="0.15567837"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.32827528"
                        y3="0.93934595"
                        z3="0.42680901"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.13121669"
                        y3="1.83344343"
                        z3="0.14715371"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.07464635"
                        y3="-0.24106566"
                        z3="-0.10295019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.16860501"
                        y3="-0.025843"
                        z3="-0.25302756"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25890867"
                        y3="0.15835576"
                        z3="-0.05480257"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99640504"
                        y3="1.12510592"
                        z3="-0.31235797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.20071291"
                        y3="-1.40826452"
                        z3="-0.52536068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.84025221"
                        y3="-1.30577457"
                        z3="-0.5342284"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78670454"
                        y3="1.5219899"
                        z3="-0.01513943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.28015039"
                        y3="-0.20681999"
                        z3="1.42928809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.40866123"
                        y3="-0.19475359"
                        z3="-0.86256946"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.21164176"
                        y3="-0.92175959"
                        z3="0.12652379"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.47090407"
                        y3="2.44798297"
                        z3="-0.28515004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.58388051"
                        y3="-0.61456883"
                        z3="0.27937089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.10181137"
                        y3="2.63627013"
                        z3="-0.14570093"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92582948"
                        y3="0.78813543"
                        z3="0.26826242"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.84899015"
                        y3="-1.3259696"
                        z3="0.45349649"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.83807222"
                        y3="-0.3720397"
                        z3="0.53169938"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.53412527"
                        y3="-3.35899878"
                        z3="0.49434743"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.70132912"
                        y3="-2.34234577"
                        z3="-0.80515904"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.22529203"
                        y3="-2.16537333"
                        z3="-0.79796691"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8021497"
                        y3="-1.12259526"
                        z3="1.76188795"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.30860796"
                        y3="-0.15905401"
                        z3="1.95115027"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.88571278"
                        y3="0.67130209"
                        z3="1.71668297"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.23438059"
                        y3="-0.18875695"
                        z3="-1.95161639"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.02192257"
                        y3="-1.07723011"
                        z3="-0.6053696"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.97157668"
                        y3="0.71488893"
                        z3="-0.59194846"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.165916"
                        y3="3.28757193"
                        z3="-0.37591017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.34613254"
                        y3="3.63299505"
                        z3="-0.11781281"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.03142969"
                        y3="-2.39495498"
                        z3="0.50564763"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.91592642"
                        y3="-0.43816161"
                        z3="0.65328392"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.27612775"
                        y3="-3.5517819"
                        z3="-0.30114411"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.83963661"
                        y3="-4.20912261"
                        z3="0.56567976"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.03748575"
                        y3="-3.2056797"
                        z3="1.46553408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.18679999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-12-14(10)15(19-3)11-7-9-20-16(11)18-12/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,17,15,10,19,9,20,6,16,11,8,7,14,18,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:36OOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s1s6;s5;s6s9;s4s7;s5;s5;s2s7;s8;s14;s11s15;s3s4s16;s16;s3s19;s2;s9;s10;s12;s12;s12;s13;s13;s13;s15;s17;s19;s20;s21;s21;s21;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266041</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15NO3)]</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="-3.37996"
                        y3="1.04645"
                        z3="-0.49928"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.68341"
                        y3="-2.21223"
                        z3="0.15568"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.32828"
                        y3="0.93935"
                        z3="0.42681"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.13122"
                        y3="1.83344"
                        z3="0.14715"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.07465"
                        y3="-0.24107"
                        z3="-0.10295"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.16861"
                        y3="-0.02584"
                        z3="-0.25303"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25891"
                        y3="0.15836"
                        z3="-0.0548"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99641"
                        y3="1.12511"
                        z3="-0.31236"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.20071"
                        y3="-1.40827"
                        z3="-0.52536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.84025"
                        y3="-1.30578"
                        z3="-0.53423"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78671"
                        y3="1.52199"
                        z3="-0.01514"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.28015"
                        y3="-0.20682"
                        z3="1.42929"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.40866"
                        y3="-0.19475"
                        z3="-0.86257"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.21164"
                        y3="-0.92176"
                        z3="0.12652"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4709"
                        y3="2.44798"
                        z3="-0.28515"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.58388"
                        y3="-0.61457"
                        z3="0.27937"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.10181"
                        y3="2.63627"
                        z3="-0.1457"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92583"
                        y3="0.78814"
                        z3="0.26826"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.84899"
                        y3="-1.32597"
                        z3="0.4535"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.83807"
                        y3="-0.37204"
                        z3="0.5317"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.53413"
                        y3="-3.3590"
                        z3="0.49435"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.70133"
                        y3="-2.34235"
                        z3="-0.80516"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.22529"
                        y3="-2.16537"
                        z3="-0.79797"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.80215"
                        y3="-1.1226"
                        z3="1.76189"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.30861"
                        y3="-0.15905"
                        z3="1.95115"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.88571"
                        y3="0.6713"
                        z3="1.71668"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.23438"
                        y3="-0.18876"
                        z3="-1.95162"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.02192"
                        y3="-1.07723"
                        z3="-0.60537"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.97158"
                        y3="0.71489"
                        z3="-0.59195"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.16592"
                        y3="3.28757"
                        z3="-0.37591"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.34613"
                        y3="3.6330"
                        z3="-0.11781"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.03143"
                        y3="-2.39496"
                        z3="0.50565"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.91593"
                        y3="-0.43816"
                        z3="0.65328"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.27613"
                        y3="-3.55178"
                        z3="-0.30114"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.83964"
                        y3="-4.20912"
                        z3="0.56568"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.03749"
                        y3="-3.20568"
                        z3="1.46553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C17H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.18679999999983</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/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-12-14(10)15(19-3)11-7-9-20-16(11)18-12/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,17,15,10,19,9,20,6,16,11,8,7,14,18,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:36OOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s1s6;s5;s6s9;s4s7;s5;s5;s2s7;s8;s14;s11s15;s3s4s16;s16;s3s19;s2;s9;s10;s12;s12;s12;s13;s13;s13;s15;s17;s19;s20;s21;s21;s21;/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-25183.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=000266041-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">000266041</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 14 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000222 0.000056 0.037573 0.009544</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">-3.308383e-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">1611.0204940911</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-3.379956"
                                 y3="1.046454"
                                 z3="-0.49928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.683408"
                                 y3="-2.212225"
                                 z3="0.155678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.328275"
                                 y3="0.939346"
                                 z3="0.426809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.131217"
                                 y3="1.833443"
                                 z3="0.147154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.074646"
                                 y3="-0.241066"
                                 z3="-0.10295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.168605"
                                 y3="-0.025843"
                                 z3="-0.253028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.258909"
                                 y3="0.158356"
                                 z3="-0.054803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.996405"
                                 y3="1.125106"
                                 z3="-0.312358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.200713"
                                 y3="-1.408265"
                                 z3="-0.525361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.840252"
                                 y3="-1.305775"
                                 z3="-0.534228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.786705"
                                 y3="1.52199"
                                 z3="-0.015139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.28015"
                                 y3="-0.20682"
                                 z3="1.429288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.408661"
                                 y3="-0.194754"
                                 z3="-0.862569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.211642"
                                 y3="-0.92176"
                                 z3="0.126524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.470904"
                                 y3="2.447983"
                                 z3="-0.28515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.583881"
                                 y3="-0.614569"
                                 z3="0.279371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.101811"
                                 y3="2.63627"
                                 z3="-0.145701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.925829"
                                 y3="0.788135"
                                 z3="0.268262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.84899"
                                 y3="-1.32597"
                                 z3="0.453496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.838072"
                                 y3="-0.37204"
                                 z3="0.531699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.534125"
                                 y3="-3.358999"
                                 z3="0.494347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.701329"
                                 y3="-2.342346"
                                 z3="-0.805159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.225292"
                                 y3="-2.165373"
                                 z3="-0.797967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.80215"
                                 y3="-1.122595"
                                 z3="1.761888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.308608"
                                 y3="-0.159054"
                                 z3="1.95115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.885713"
                                 y3="0.671302"
                                 z3="1.716683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.234381"
                                 y3="-0.188757"
                                 z3="-1.951616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.021923"
                                 y3="-1.07723"
                                 z3="-0.60537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.971577"
                                 y3="0.714889"
                                 z3="-0.591948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.165916"
                                 y3="3.287572"
                                 z3="-0.37591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.346133"
                                 y3="3.632995"
                                 z3="-0.117813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.03143"
                                 y3="-2.394955"
                                 z3="0.505648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.915926"
                                 y3="-0.438162"
                                 z3="0.653284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.276128"
                                 y3="-3.551782"
                                 z3="-0.301144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.839637"
                                 y3="-4.209123"
                                 z3="0.56568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.037486"
                                 y3="-3.20568"
                                 z3="1.465534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.18679999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-12-14(10)15(19-3)11-7-9-20-16(11)18-12/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,17,15,10,19,9,20,6,16,11,8,7,14,18,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:36OOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s1s6;s5;s6s9;s4s7;s5;s5;s2s7;s8;s14;s11s15;s3s4s16;s16;s3s19;s2;s9;s10;s12;s12;s12;s13;s13;s13;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.249656 0.000000 7.764402 4.826072 0.000000 5.604485 4.296935 2.388447 0.000000 1.515711 5.156688 8.501947 6.548196 0.000000 2.469926 2.894349 5.622229 3.808663 2.917862 0.000000 3.771951 2.417469 4.171527 2.520365 4.352190 1.452934 0.000000 1.398334 4.305605 6.370436 4.213093 2.495869 1.418963 2.467262 0.000000 2.461393 4.024495 7.943775 6.276179 1.518072 2.472796 3.826841 2.813129 0.000000 2.811564 2.768841 6.634372 5.107988 2.512394 1.472552 2.603844 2.445975 1.364345 0.000000 4.221563 3.739547 3.616284 1.389624 5.171925 2.505118 1.462751 2.826934 4.974558 3.894433 0.000000 2.469903 5.502785 8.742062 6.849246 1.546337 3.541843 4.789461 3.165888 2.535608 3.319066 5.545104 0.000000 2.405872 6.497717 9.887194 7.872921 1.535826 4.286974 5.735723 3.699764 2.541919 3.751762 6.484436 2.554661 0.000000 5.034706 1.394697 3.642429 2.904684 5.334871 2.571440 1.451630 3.830645 4.486705 3.146127 2.484463 5.689298 6.733146 0.000000 2.377943 5.152953 6.034347 3.679650 3.747486 2.492435 2.878837 1.423691 4.233272 3.780100 2.455029 4.228373 4.777384 4.326742 0.000000 6.239603 2.485881 2.340791 2.493020 6.679944 3.835518 2.472768 4.935143 5.893986 4.551117 2.807394 6.971620 8.084615 1.414485 5.112650 0.000000 3.660433 4.920905 4.778387 2.390964 4.905539 2.869915 2.505681 2.429172 5.109364 4.325835 1.431128 5.293606 6.057331 3.802478 1.388997 4.238111 0.000000 6.357576 3.747437 1.419456 1.318614 7.085457 4.206981 2.759249 4.967802 6.556564 5.267255 2.279191 7.366414 8.468091 2.425339 4.732084 1.443825 3.571214 0.000000 7.667714 3.300765 2.315617 3.609222 8.016898 5.231230 3.917942 6.384587 7.117812 5.774381 4.208097 8.263630 9.418905 2.688104 6.564266 1.461818 5.627363 2.314299 0.000000 8.403037 4.559485 1.410896 3.512705 8.936245 6.067604 4.646939 7.047266 8.173934 6.827011 4.505547 9.163784 10.342676 3.690170 6.958660 2.281199 5.823336 2.252128 1.376365 0.000000 6.674092 1.467483 5.127144 5.238179 6.444888 4.355829 3.781472 5.763906 5.221480 4.081680 4.964098 6.679531 7.749577 2.485845 6.584744 2.946201 6.247335 4.380260 3.081148 4.454142 0.000000 3.417720 4.490663 8.761380 7.236208 2.246740 3.476453 4.743420 3.895233 1.096089 2.147438 5.974920 3.144560 2.744163 5.198402 5.309657 6.607971 6.178837 7.407521 7.721693 8.865138 5.489288 0.000000 3.879127 2.134191 6.479310 5.305651 3.507823 2.208565 2.855672 3.414335 2.133029 1.089331 4.272891 4.257787 4.624726 2.887889 4.648264 4.251523 4.974277 5.204984 5.293307 6.461303 3.272492 2.482364 0.000000 3.440972 5.818810 9.455088 7.708249 2.187230 4.297139 5.527705 4.150525 2.806727 3.752139 6.433269 1.105328 2.848951 6.235419 5.294959 7.550457 6.313569 8.099597 8.751884 9.747337 6.837876 3.047840 4.520416 0.000000 2.731840 4.834814 7.864609 6.067631 2.193825 3.075022 4.105091 2.914517 2.775838 3.106146 4.843944 1.103864 3.511198 4.933927 3.895489 6.141968 4.742802 6.526675 7.405125 8.272158 5.984479 3.538112 3.990384 1.787428 0.000000 2.705279 6.462706 9.307696 7.283632 2.191189 4.264114 5.465200 3.559641 3.491502 4.272033 5.991594 1.104717 2.770572 6.499553 4.338761 7.714542 5.496844 7.945550 9.048744 9.851129 7.678004 4.104208 5.269618 1.796411 1.797700 0.000000 2.659684 6.599647 9.918362 7.921248 2.182954 4.409340 5.821909 3.859779 2.767166 3.844064 6.552105 3.513032 1.102920 6.812281 4.888074 8.141489 6.130692 8.513002 9.464959 10.375681 7.864213 2.881416 4.616353 3.853439 4.352134 3.783872 0.000000 3.391353 6.843162 10.595215 8.689764 2.177954 4.978379 6.424846 4.597927 2.841692 4.188516 7.311753 2.816242 1.104991 7.272159 5.765539 8.663526 7.003507 9.181780 9.930659 10.942107 7.969298 2.650583 4.922278 2.663422 3.839391 3.120940 1.794989 0.000000 2.614388 7.308609 10.352545 8.212960 2.179751 4.871559 6.278313 4.006051 3.491404 4.599376 6.830702 2.792108 1.103431 7.402260 4.832577 8.701869 6.192334 8.939192 10.084721 10.922111 8.608842 3.813944 5.555679 3.206938 3.784512 2.551623 1.791293 1.792876 0.000000 2.551808 6.216832 6.952197 4.566557 4.021075 3.462434 3.971760 2.170030 4.810824 4.607598 3.459105 4.465367 4.783182 5.420223 1.093704 6.181963 2.176630 5.708591 7.625731 7.954393 7.656667 5.851301 5.549551 5.565023 4.312793 4.315218 4.897264 5.828631 4.598742 0.000000 4.551862 5.861327 4.838369 2.548552 5.878083 3.962299 3.476305 3.437272 6.177420 5.417115 2.158932 6.208075 6.951545 4.642693 2.175748 4.817372 1.093111 3.859678 6.098175 6.053073 7.118570 7.249765 6.045912 7.256289 5.658390 6.285635 7.007907 7.935746 6.975214 2.548788 0.000000 8.232971 3.371219 3.348417 4.649589 8.409405 5.764429 4.589708 7.028140 7.371596 6.061708 5.112917 8.644270 9.789189 3.203942 7.372590 2.305726 6.543788 3.377983 1.085695 2.177966 2.676946 7.843248 5.420816 9.012723 7.808001 9.507049 9.836702 10.200033 10.532616 8.454310 7.092693 0.000000 9.483982 5.547446 2.114109 4.443015 10.021091 7.154159 5.732282 8.122885 9.243560 7.894380 5.531536 10.228180 11.428181 4.758322 7.985972 3.357596 6.804680 3.254647 2.258394 1.086703 5.268466 9.911840 7.489084 10.796972 9.319570 10.910414 11.453255 12.021017 12.008033 8.958599 6.942010 2.720691 0.000000 7.292072 2.130694 4.991138 5.405795 7.164667 4.929579 4.230246 6.334662 5.885637 4.695046 5.295596 7.560949 8.404809 2.869329 7.073732 3.009806 6.631044 4.425067 2.828006 4.167486 1.104780 6.119376 3.798540 7.762672 6.911780 8.555585 8.392958 8.664503 9.290516 8.155618 7.441741 2.251721 4.884024 0.000000 6.823503 2.044532 6.220660 6.193218 6.351592 4.712022 4.449395 6.104759 5.035832 4.101345 5.760713 6.555644 7.562822 3.337364 7.097857 4.005643 6.946351 5.423398 4.169096 5.541827 1.100051 5.097492 3.209420 6.541202 5.960748 7.610715 7.706738 7.632897 8.484022 8.131444 7.887301 3.671832 6.324281 1.801940 0.000000 7.161691 2.129836 4.848495 5.209575 6.971889 4.831546 4.097743 6.179716 5.884989 4.758733 5.109570 6.993354 8.362466 2.773311 6.880233 2.901618 6.426589 4.263000 2.799835 4.092047 1.104574 6.231805 4.105045 7.155955 6.172396 7.938813 8.582470 8.589122 9.151458 7.951215 7.220467 2.356792 4.833343 1.816009 1.803185 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15NO3</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="3.277286"
                                 y3="-0.971877"
                                 z3="-0.253459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.973683"
                                 y3="2.103961"
                                 z3="-0.088032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.474904"
                                 y3="-1.211648"
                                 z3="0.109844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.223156"
                                 y3="-2.005229"
                                 z3="0.042481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.878599"
                                 y3="0.370146"
                                 z3="0.113662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.005332"
                                 y3="-0.003241"
                                 z3="-0.231068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.42263"
                                 y3="-0.249576"
                                 z3="-0.124943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.888948"
                                 y3="-1.111337"
                                 z3="-0.161769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.98417"
                                 y3="1.464905"
                                 z3="-0.43955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.634558"
                                 y3="1.291836"
                                 z3="-0.539708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.88659"
                                 y3="-1.634281"
                                 z3="-0.041452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.970703"
                                 y3="0.432994"
                                 z3="1.655974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.266218"
                                 y3="0.350166"
                                 z3="-0.54427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.436422"
                                 y3="0.788308"
                                 z3="-0.07748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.426268"
                                 y3="-2.455988"
                                 z3="-0.092961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.800105"
                                 y3="0.419644"
                                 z3="-0.005194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.061074"
                                 y3="-2.70669"
                                 z3="-0.040923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.073304"
                                 y3="-0.997265"
                                 z3="0.043406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.107012"
                                 y3="1.073327"
                                 z3="0.034838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.052774"
                                 y3="0.075434"
                                 z3="0.099065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.900752"
                                 y3="3.222453"
                                 z3="0.119393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.459347"
                                 y3="2.406376"
                                 z3="-0.738298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.000862"
                                 y3="2.102236"
                                 z3="-0.897931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.422397"
                                 y3="1.391836"
                                 z3="1.969574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.966327"
                                 y3="0.364522"
                                 z3="2.108805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.594154"
                                 y3="-0.395029"
                                 z3="2.038187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.174088"
                                 y3="0.273788"
                                 z3="-1.640678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.816019"
                                 y3="1.276278"
                                 z3="-0.297203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.849936"
                                 y3="-0.512437"
                                 z3="-0.179921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.165179"
                                 y3="-3.262278"
                                 z3="-0.08315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.339885"
                                 y3="-3.722095"
                                 z3="0.01455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.343368"
                                 y3="2.132681"
                                 z3="0.009551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.138612"
                                 y3="0.092455"
                                 z3="0.138921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.589702"
                                 y3="3.331449"
                                 z3="-0.737349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.254652"
                                 y3="4.110034"
                                 z3="0.189168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.467263"
                                 y3="3.098283"
                                 z3="1.059462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.18679999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-12-14(10)15(19-3)11-7-9-20-16(11)18-12/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,17,15,10,19,9,20,6,16,11,8,7,14,18,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:36OOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s1s6;s5;s6s9;s4s7;s5;s5;s2s7;s8;s14;s11s15;s3s4s16;s16;s3s19;s2;s9;s10;s12;s12;s12;s13;s13;s13;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6925688 0.1950590 0.1582907</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= 12246 NPrTT= 63321 LenC2= 10756 LenP2D= 34898.</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= 240 RedAO= T EigKep= 3.29D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36.</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">-935.707196763626</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.774856952380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067660188754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.927937958719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153081006340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.402824174938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.525113783781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.928991984385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.526167809447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.989839138884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060847154499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.990866719463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001027580579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991011537591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144818128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991030281166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018743575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991035458690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005177523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991062731573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027272883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991062527718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000203855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991062902606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991063048974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991063088698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991063090236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991063090305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.991063090276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-935.991063090</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.315394983089e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.403945694580e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.925394639090e+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=425390998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194698 IEndB=      194698 NGot=   939524096 MDV=   521131739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131739 LenY=   521073698</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=  28920 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523492 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=425207055.</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= 28920 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.04D+03 1.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.90D+02 2.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.74D+00 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.54D-03 4.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.88D-07 3.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.99D-11 3.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.97D-15 5.26D-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 532 with 111 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 221.21 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">345.706 4.723 215.745 -2.921 -3.539 102.177</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">686.771 46.711 508.615 -15.651 -14.750 160.123</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">PT3194.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 12:31:27 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.82568 -18.81438 -18.78627 -13.99796 -9.99255 -9.98912 -9.97261 -9.96857 -9.96785 -9.96381 -9.94588 -9.93528 -9.93265 -9.92469 -9.92072 -9.90737 -9.90561 -9.90364 -9.90211 -9.88917 -9.88776 -1.01916 -0.99087 -0.96300 -0.87315 -0.77766 -0.76106 -0.74706 -0.71813 -0.70720 -0.67819 -0.66145 -0.64281 -0.62672 -0.60375 -0.57324 -0.56074 -0.54857 -0.54382 -0.49941 -0.49824 -0.47250 -0.46376 -0.44505 -0.43484 -0.43342 -0.42530 -0.41419 -0.40936 -0.40633 -0.40266 -0.39400 -0.38107 -0.37378 -0.36813 -0.35950 -0.35576 -0.34432 -0.33646 -0.33089 -0.32895 -0.32667 -0.31965 -0.31179 -0.30717 -0.30081 -0.27224 -0.26511 -0.25922 -0.25229 -0.22014 -0.21917 -0.20243 -0.17094</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.08755 -0.04744 -0.03707 -0.01263 0.01492 0.02310 0.05577 0.06163 0.06633 0.07844 0.09294 0.09865 0.10749 0.11732 0.11858 0.12302 0.12983 0.13366 0.13830 0.14415 0.15085 0.15760 0.15948 0.16364 0.16818 0.17499 0.18018 0.18471 0.18683 0.19381 0.20129 0.20256 0.20946 0.21171 0.22066 0.22880 0.23074 0.24222 0.25367 0.25756 0.26119 0.27085 0.27215 0.28189 0.28938 0.29441 0.30041 0.30755 0.30987 0.31250 0.32461 0.32934 0.33114 0.34057 0.34793 0.35139 0.35495 0.35918 0.36585 0.37075 0.37348 0.37736 0.38035 0.39051 0.39629 0.39932 0.40144 0.41177 0.41333 0.42467 0.43052 0.43074 0.44204 0.44963 0.46278 0.47575 0.48216 0.49278 0.49988 0.50528 0.51703 0.53291 0.54335 0.55509 0.58213 0.58876 0.60400 0.61330 0.63196 0.63857 0.65621 0.67791 0.68677 0.68984 0.69294 0.70364 0.74524 0.75544 0.76200 0.77979 0.80705 0.82132 0.83782 0.84907 0.85569 0.88937 0.89472 0.91133 0.92058 0.93314 0.94597 0.96772 0.98067 0.98535 0.99926 1.00434 1.02396 1.03955 1.05541 1.05952 1.06714 1.08113 1.10171 1.10582 1.11375 1.12200 1.13008 1.14352 1.15077 1.15773 1.16972 1.20864 1.22193 1.23659 1.27038 1.27289 1.28390 1.30611 1.36682 1.42952 1.46164 1.50161 1.75785 1.80511 1.82942 22.27361 22.44091 22.48480 22.49208 22.50962 22.54409 22.56607 22.60523 22.61938 22.63555 22.64481 22.64830 22.68700 22.73299 22.74813 22.75222 22.79391 31.57244 41.52458 41.55284 41.58679</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.280709 -0.286226 -0.210700 0.039962 0.237624 0.192445 0.194005 0.100979 -0.245052 -0.281927 -0.093801 -0.699601 -0.722566 0.234947 -0.388467 0.079261 -0.322146 -0.110426 -0.341871 -0.193580 -0.524034 0.227810 0.275662 0.214918 0.241942 0.228815 0.238664 0.202911 0.233115 0.259232 0.271031 0.255717 0.265304 0.228802 0.241469 0.236490</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 C 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">-0.280709 -0.286226 -0.210700 0.039962 0.237624 0.192445 0.194005 0.100979 -0.017242 -0.006265 -0.093801 -0.013926 -0.047876 0.234947 -0.129235 0.079261 -0.051115 -0.110426 -0.086154 0.071724 0.182727</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.53819268e-01 2.30831237e+00 2.46265822e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.45705892e+02 4.72253866e+00 2.15744695e+02 -2.92088452e+00 -3.53912226e+00 1.02176502e+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">-8.1008 -0.0008 -0.0005 0.0005 2.5493 5.8936 34.4668 44.2022 76.7101</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">34.4168 44.1734 76.7083 90.1088 140.3693 147.8754 179.0223 190.5027 223.0917 226.9076 242.5396 259.7685 263.1696 282.9083 293.7913 312.5133 340.7040 358.2612 386.7224 403.6350 424.3736 463.8100 473.9717 503.6373 520.8483 540.8529 545.1255 579.1632 591.6406 629.7814 649.6415 659.7309 698.9025 713.2807 731.6828 756.3750 787.1722 792.1926 794.8771 823.0688 838.5584 853.1799 859.0558 890.6317 909.5030 920.1598 945.9635 961.9616 971.7706 978.1489 996.1178 1015.0640 1047.2869 1075.5389 1111.2069 1114.0126 1139.9824 1146.3695 1156.7807 1173.7571 1194.0057 1226.0273 1237.4681 1244.2164 1254.2419 1297.2021 1312.3552 1324.0762 1369.1085 1373.2877 1377.7190 1391.9376 1405.4350 1433.9524 1445.4452 1451.2182 1459.6293 1468.6331 1471.6974 1478.7323 1482.5555 1511.0355 1528.1348 1555.2947 1591.8811 1609.6644 1634.3863 2981.6951 2983.6391 2994.4241 3082.8700 3083.3876 3092.3633 3094.4406 3105.0355 3127.2902 3131.9787 3159.3410 3181.9590 3208.1310 3238.2771 3266.6353</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">4.1258 3.2224 4.1022 5.0034 3.9965 4.0050 4.6216 1.0444 2.5391 4.9744 1.2480 3.5268 4.0027 1.2606 3.3705 3.1946 3.3982 4.3834 4.6626 5.3825 3.8477 3.7964 4.7337 5.5004 7.0665 4.1062 5.0769 4.4977 6.9079 4.9293 5.0135 6.1178 5.5426 2.6257 1.4610 2.4932 4.8389 6.5118 5.1248 5.8551 1.6536 1.3522 5.2087 3.4873 6.4325 1.5399 1.7974 1.4187 1.3261 3.8318 1.3157 3.9732 3.6041 3.5423 1.2537 1.6211 1.4400 1.4684 1.8034 1.8136 2.8429 1.7948 2.6105 2.4011 5.8245 2.9747 5.3707 2.3705 2.4012 1.4657 3.3026 1.3546 2.7924 2.1346 1.8224 1.0653 1.0498 1.0889 1.0531 1.0489 1.0588 5.5631 5.8312 8.5136 9.2730 9.0316 7.5782 1.0309 1.0346 1.0355 1.0995 1.1053 1.1009 1.0993 1.1007 1.1015 1.0903 1.0879 1.0983 1.0939 1.0900 1.1081</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0029 0.0037 0.0142 0.0239 0.0464 0.0516 0.0873 0.0223 0.0745 0.1509 0.0433 0.1402 0.1633 0.0594 0.1714 0.1838 0.2324 0.3315 0.4108 0.5167 0.4083 0.4812 0.6266 0.8220 1.1295 0.7077 0.8889 0.8889 1.4247 1.1519 1.2466 1.5688 1.5951 0.7871 0.4609 0.8404 1.7666 2.4077 1.9078 2.3370 0.6851 0.5799 2.2648 1.6298 3.1350 0.7682 0.9477 0.7735 0.7378 2.1600 0.7692 2.4120 2.3290 2.4143 0.9121 1.1853 1.1026 1.1369 1.4218 1.4722 2.3879 1.5895 2.3552 2.1900 5.3985 2.9492 5.4498 2.4486 2.6518 1.6286 3.6935 1.5464 3.2498 2.5861 2.2433 1.3219 1.3177 1.3837 1.3439 1.3513 1.3712 7.4837 8.0230 12.1335 13.8450 13.7876 11.9269 5.3998 5.4264 5.4705 6.1568 6.1911 6.2029 6.2017 6.2526 6.3473 6.3012 6.3975 6.5515 6.6335 6.7345 6.9666</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0739 0.9060 1.7690 2.6401 8.0874 2.9599 0.4507 0.0516 0.9300 0.9931 0.8011 1.1314 4.2460 0.0728 0.3354 5.9445 0.7187 7.7118 1.0962 1.3330 1.4362 0.8327 2.0168 0.4260 1.9478 6.1366 6.6117 3.9214 3.8506 1.1234 3.1239 9.4245 17.3855 54.7505 6.1721 44.6753 1.2558 2.8507 1.4757 9.7575 46.7713 0.1315 3.5295 58.8960 20.7003 4.6831 3.7643 6.0487 0.0924 2.2975 0.1423 11.5247 98.7168 78.2038 3.6721 113.9331 5.5907 46.8248 51.6584 22.4476 82.6945 25.9477 12.3960 23.1401 45.4365 47.5464 53.4568 93.7831 19.8824 28.1415 48.9268 4.2036 48.7846 5.8914 24.6822 4.3190 2.2664 2.2684 15.5624 23.3382 15.3859 109.1437 0.5863 25.3485 15.1451 42.2759 40.6159 52.6294 16.7689 27.7625 8.3285 30.3382 24.8467 24.0286 29.0888 17.0309 8.7353 0.6286 7.0453 9.8941 6.0655 2.6393</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 7 6 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 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-12-14(10)15(19-3)11-7-9-20-16(11)18-12/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,17,15,10,19,9,20,6,16,11,8,7,14,18,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:36OOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s1s6;s5;s6s9;s4s7;s5;s5;s2s7;s8;s14;s11s15;s3s4s16;s16;s3s19;s2;s9;s10;s12;s12;s12;s13;s13;s13;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
