<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263335</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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="3.83718"
                        y3="-2.55827"
                        z3="-0.06427"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.48898"
                        y3="-0.28021"
                        z3="-0.22848"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.77211"
                        y3="-0.05802"
                        z3="0.10916"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.02777"
                        y3="1.15504"
                        z3="0.15507"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.10311"
                        y3="-1.28257"
                        z3="0.26808"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.21273"
                        y3="-0.08601"
                        z3="-0.08348"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.43964"
                        y3="1.08271"
                        z3="0.01951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.07558"
                        y3="-0.23027"
                        z3="-0.01897"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.92427"
                        y3="-1.28136"
                        z3="0.20046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32505"
                        y3="-1.35894"
                        z3="0.17716"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.84432"
                        y3="-2.49445"
                        z3="0.5194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.20341"
                        y3="-2.48193"
                        z3="0.5408"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54627"
                        y3="2.43409"
                        z3="0.41961"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.20137"
                        y3="2.28534"
                        z3="-0.0089"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95333"
                        y3="1.00511"
                        z3="-0.62502"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.34366"
                        y3="-1.31283"
                        z3="0.09011"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.21306"
                        y3="3.58309"
                        z3="0.41796"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.60482"
                        y3="3.51378"
                        z3="0.1692"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.32458"
                        y3="0.9494"
                        z3="-0.75362"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.03588"
                        y3="-0.21229"
                        z3="-0.36426"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.28955"
                        y3="-1.44735"
                        z3="-0.24571"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.74453"
                        y3="-1.16955"
                        z3="-0.50831"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.79361"
                        y3="-2.34966"
                        z3="0.23683"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2814"
                        y3="-3.40889"
                        z3="0.70922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.77438"
                        y3="-3.37884"
                        z3="0.77911"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.60952"
                        y3="2.49723"
                        z3="0.66167"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.28022"
                        y3="2.23257"
                        z3="-0.16294"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.42022"
                        y3="1.88963"
                        z3="-0.97615"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.87122"
                        y3="-2.22694"
                        z3="0.35972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9462"
                        y3="0.62467"
                        z3="-0.3801"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.24461"
                        y3="4.55106"
                        z3="0.61844"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.19049"
                        y3="4.43034"
                        z3="0.14131"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.87505"
                        y3="1.79331"
                        z3="-1.16673"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.12054"
                        y3="-0.22769"
                        z3="-0.44723"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.91523"
                        y3="-0.6958"
                        z3="-1.48385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.30672"
                        y3="-2.11981"
                        z3="-0.51448"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.20074"
                        y3="-0.53819"
                        z3="0.26517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <formula concise="C20H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</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/C20H15NO/c1-13(22)21-19-12-15-11-10-14-6-2-3-7-16(14)20(15)18-9-5-4-8-17(18)19/h2-12,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,17,16,15,14,13,12,11,10,21,9,5,6,7,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s6;s5s8;s5;s9s11;s4;s7;s6;s9;s13;s14s17;s15;s16s19;s1s2;s21;s10;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/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-16336.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=000263335.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">000263335</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 12 12 12 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="37">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 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="37">0 2 0 0 0 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="37">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 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="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">21 8 21 30 4 5 6 7 13 10 11 9 15 8 14 10 12 16 23 12 24 25 17 26 18 27 19 28 20 29 18 31 32 20 33 34 22 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2131 1.4297 1.4154 1.0251 1.4538 1.4044 1.4537 1.4202 1.4267 1.4331 1.4426 1.4198 1.4256 1.4594 1.4239 1.3695 1.4411 1.424 1.0976 1.3593 1.0905 1.0896 1.3772 1.0923 1.3772 1.0911 1.3784 1.0908 1.3772 1.0893 1.4155 1.0893 1.0881 1.4167 1.089 1.0879 1.5044 1.0978 1.1041 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 8 21 4 4 5 3 3 7 3 3 10 3 3 9 4 4 8 2 2 7 6 6 12 5 5 8 5 5 12 9 9 11 4 4 17 7 7 18 6 6 19 9 9 20 13 13 18 14 14 17 15 15 20 16 16 19 1 1 2 21 21 21 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">21 30 30 5 6 6 7 13 13 10 11 11 9 15 15 8 14 14 7 10 10 12 16 16 8 23 23 12 24 24 11 25 25 17 26 26 18 27 27 19 28 28 20 29 29 18 31 31 17 32 32 20 33 33 19 34 34 2 22 22 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">126.1384 115.5799 118.2816 117.5095 124.4374 118.0525 120.0975 122.1776 117.6036 120.9311 120.493 118.5749 119.1009 123.3967 117.3881 118.7858 119.3883 121.7524 117.7799 122.2729 119.9253 119.8636 120.1744 119.8992 120.7501 118.0406 121.1803 120.5777 118.0045 121.4073 120.2704 118.3781 121.3177 121.7278 118.9849 119.2565 121.2711 119.403 119.322 121.4208 119.2762 119.2705 120.5899 118.8221 120.5837 120.096 120.6292 119.271 119.4916 120.9921 119.5049 120.4625 120.4606 119.0731 119.5749 120.9944 119.42 122.8457 123.7703 113.384 112.6551 109.5423 112.6542 106.6939 108.2584 106.6982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">21 21 30 30 8 8 30 30 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 7 7 3 3 11 11 3 3 10 10 3 3 15 15 3 3 9 9 4 4 14 14 4 4 8 8 2 2 7 7 6 6 16 16 6 6 12 12 5 5 24 24 4 4 26 26 7 7 27 27 6 6 28 28 9 9 29 29 13 13 31 31 15 15 33 33 1 1 1 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">8 8 8 8 21 21 21 21 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">7 10 7 10 1 22 1 22 7 13 7 13 10 11 10 11 9 15 9 15 8 14 8 14 17 26 17 26 8 23 8 23 12 24 12 24 12 16 12 16 19 28 19 28 2 10 2 10 18 27 18 27 5 23 5 23 11 25 11 25 20 29 20 29 9 25 9 25 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 34 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">177.4135 -0.8785 -2.6966 179.0114 -0.7752 179.2809 179.3375 -0.6063 15.6795 -160.2191 -164.6101 19.4912 -13.6628 166.7002 166.6079 -13.0291 -165.2618 18.7306 14.4471 -161.5605 -6.5805 176.4835 169.5026 -7.4334 -177.8496 4.1858 6.1544 -171.8102 2.3833 -175.6806 -177.9729 3.9633 3.2594 -175.5793 -176.386 4.7753 -6.32 176.5627 169.9264 -7.1909 -178.066 4.0232 5.8628 -172.048 176.6892 -4.9771 -6.4505 171.8832 3.7642 -176.9675 -173.0777 6.1906 -174.5374 3.4652 7.2062 -174.7912 -3.6305 178.4575 173.4948 -4.4172 3.6874 -177.0616 -173.4289 5.8221 5.2873 -176.8631 -175.914 1.9355 -0.956 179.7569 177.0032 -2.2839 1.5632 -179.6687 -177.7057 1.0623 -0.8983 179.8173 177.0126 -2.2718 1.4547 -179.7427 -177.7831 1.0195 -2.9941 178.2194 176.3027 -2.4839 -2.8691 178.3093 176.4252 -2.3964 119.0023 0.4177 -118.1717 -61.0544 -179.6391 61.7715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 11574 LenP2D= 37453.</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= 250 RedAO= T EigKep= 1.37D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 11 out of a maximum of 214</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="105">0.00266 0.00725 0.01382 0.01488 0.01499 0.01543 0.01622 0.01664 0.01692 0.01721 0.01754 0.01776 0.01801 0.01924 0.01964 0.01975 0.01984 0.02011 0.02037 0.02055 0.02083 0.02097 0.02119 0.02125 0.02153 0.02167 0.02201 0.02242 0.02258 0.02294 0.03731 0.04065 0.07127 0.07496 0.13857 0.14387 0.15949 0.15974 0.15975 0.15983 0.15991 0.15993 0.15995 0.15997 0.16004 0.16026 0.16112 0.16307 0.16383 0.21799 0.21985 0.22009 0.22432 0.22649 0.23034 0.23410 0.23546 0.24317 0.24494 0.24628 0.24704 0.24805 0.26495 0.29157 0.31415 0.33152 0.33795 0.33938 0.33984 0.34583 0.34713 0.34757 0.34778 0.34864 0.34888 0.34905 0.34930 0.35035 0.35063 0.35788 0.36255 0.36850 0.37444 0.38311 0.38970 0.39180 0.39378 0.39536 0.40303 0.41252 0.41591 0.41933 0.42610 0.43229 0.43415 0.45644 0.47518 0.47714 0.48909 0.49127 0.49573 0.51309 0.54372 0.62166 0.88467</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.04873860D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00120842 0.00000140 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000126 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 R40 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 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 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.39053 2.68720 2.64545 1.92837 2.76651 2.70790 2.76751 2.74335 2.71141 2.71250 2.72720 2.74147 2.71370 2.75911 2.70618 2.62775 2.72383 2.70274 2.06312 2.61068 2.07035 2.07141 2.64412 2.06275 2.64333 2.07232 2.64771 2.06426 2.64218 2.07245 2.68542 2.06958 2.06948 2.69220 2.07062 2.06976 2.89113 2.08999 2.07723 2.09004 2.24986 2.02320 2.00966 2.03977 2.18306 2.06034 2.09754 2.13649 2.04578 2.11673 2.10100 2.06537 2.07559 2.16723 2.03740 2.07880 2.07636 2.12633 2.06205 2.13506 2.08545 2.09145 2.09661 2.09360 2.11507 2.08445 2.08290 2.11118 2.06200 2.10985 2.10077 2.07191 2.10894 2.13509 2.07673 2.06907 2.12778 2.11054 2.04365 2.12613 2.08762 2.06714 2.11510 2.06741 2.10022 2.09358 2.09284 2.09638 2.08193 2.09831 2.10175 2.10525 2.08671 2.09100 2.07856 2.10509 2.09866 2.16334 2.13974 1.98010 1.94410 1.89318 1.94409 1.89709 1.88760 1.89675 3.05921 -0.04428 -0.11718 3.06252 -0.02760 3.11559 -3.13462 0.00856 0.24774 -2.80323 -2.89999 0.33223 -0.22365 2.93240 2.92363 -0.20350 -2.89756 0.32940 0.23784 -2.81840 -0.08280 3.12010 2.97278 -0.10751 -3.13506 0.08037 0.09462 -2.97314 0.02827 -3.07096 -3.12750 0.05646 0.03094 -3.09177 -3.09661 0.06386 -0.10555 3.09551 2.95698 -0.12514 -3.12671 0.08888 0.09854 -2.96906 3.06064 -0.11795 -0.14409 2.96052 0.04219 3.12928 -3.03636 0.05073 -3.03284 0.06642 0.14735 -3.03657 -0.06954 3.13168 3.01269 -0.06928 0.05985 -3.11435 -3.02219 0.08679 0.10880 -3.09369 -3.05219 0.02850 -0.01210 -3.12415 3.05597 -0.05608 0.04237 3.13186 -3.04671 0.04278 -0.00410 -3.12313 3.06434 -0.05469 0.03800 3.13448 -3.07037 0.02611 -0.05806 3.13574 3.05392 -0.03546 -0.06653 3.12000 3.05245 -0.04421 2.08926 0.00204 -2.08477 -1.05390 -3.14113 1.05526</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">-0.00007 -0.00010 0.00008 0.00000 -0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">0.00006 -0.00025 0.00019 0.00003 -0.00004 0.00006 -0.00009 -0.00004 -0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00007 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00007 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00014 0.00003 -0.00003 0.00002 0.00009 0.00018 -0.00028 -0.00005 0.00004 0.00001 -0.00005 -0.00004 0.00008 0.00000 0.00002 -0.00003 -0.00005 -0.00003 0.00008 0.00012 0.00001 -0.00013 -0.00007 0.00018 -0.00011 0.00007 -0.00004 -0.00003 -0.00002 -0.00010 0.00012 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00006 -0.00004 0.00009 -0.00005 -0.00006 0.00009 -0.00008 0.00001 0.00008 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00005 0.00005 0.00002 -0.00008 0.00004 0.00003 -0.00007 0.00001 0.00006 -0.00007 -0.00002 0.00024 -0.00022 -0.00031 0.00025 -0.00027 0.00009 0.00011 0.00014 -0.00167 -0.00162 -0.00198 -0.00193 0.00037 -0.00017 0.00067 0.00013 0.00016 0.00027 0.00008 0.00018 -0.00033 -0.00013 -0.00025 -0.00005 0.00019 0.00015 0.00010 0.00007 0.00029 0.00045 0.00019 0.00034 -0.00022 -0.00018 -0.00012 -0.00008 0.00000 0.00003 -0.00019 -0.00016 -0.00005 -0.00004 0.00014 0.00015 -0.00006 0.00000 -0.00004 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00058 -0.00062 -0.00073 -0.00077 -0.00032 -0.00067 -0.00018 -0.00052 0.00042 0.00039 0.00047 0.00044 -0.00004 0.00008 -0.00010 0.00001 -0.00003 -0.00007 0.00004 -0.00001 0.00009 -0.00003 0.00008 -0.00004 -0.00015 0.00009 -0.00020 0.00004 0.00005 -0.00016 0.00039 0.00018 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00008 0.00003 -0.00004 0.00019 0.00039 -0.00005 0.00016 0.00005 0.00010 0.00004 0.00010 -0.00058 -0.00066 -0.00084 -0.00005 -0.00014 -0.00031</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">-0.00011 -0.00031 0.00033 0.00003 -0.00003 0.00004 -0.00012 -0.00013 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00004 -0.00005 0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00013 0.00000 -0.00003 -0.00002 -0.00001 0.00027 -0.00028 -0.00005 0.00001 0.00004 -0.00004 -0.00010 0.00011 0.00001 -0.00001 0.00000 -0.00003 -0.00008 0.00010 0.00015 -0.00001 -0.00015 0.00005 0.00014 -0.00018 0.00005 -0.00005 -0.00001 0.00001 -0.00017 0.00015 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00007 -0.00009 0.00015 -0.00006 -0.00009 0.00013 -0.00009 -0.00003 0.00011 -0.00003 -0.00002 0.00004 -0.00001 0.00010 -0.00009 0.00006 0.00004 -0.00012 0.00003 0.00006 -0.00009 0.00003 0.00007 -0.00011 -0.00007 0.00035 -0.00029 -0.00038 0.00026 -0.00025 0.00005 0.00020 0.00015 -0.00187 -0.00214 -0.00222 -0.00249 0.00035 -0.00022 0.00069 0.00012 0.00003 0.00030 0.00005 0.00032 -0.00030 -0.00002 -0.00032 -0.00004 -0.00006 0.00009 -0.00004 0.00011 0.00044 0.00049 0.00017 0.00022 -0.00042 -0.00023 -0.00015 0.00004 0.00008 0.00005 -0.00020 -0.00022 0.00003 -0.00003 0.00030 0.00024 0.00013 0.00018 -0.00002 0.00003 -0.00023 -0.00005 -0.00008 0.00011 -0.00093 -0.00066 -0.00098 -0.00071 -0.00016 -0.00058 -0.00012 -0.00054 0.00068 0.00070 0.00040 0.00042 -0.00013 -0.00001 -0.00019 -0.00006 0.00000 -0.00008 0.00005 -0.00002 0.00005 -0.00008 0.00011 -0.00002 0.00000 0.00017 -0.00020 -0.00002 0.00001 -0.00023 0.00041 0.00017 0.00009 0.00013 -0.00010 -0.00005 0.00000 -0.00015 0.00008 -0.00007 0.00008 0.00031 -0.00009 0.00014 -0.00004 0.00010 -0.00009 0.00006 -0.00131 -0.00131 -0.00150 -0.00075 -0.00074 -0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.39042 2.68689 2.64578 1.92839 2.76649 2.70795 2.76739 2.74321 2.71140 2.71252 2.72715 2.74144 2.71369 2.75913 2.70620 2.62778 2.72378 2.70277 2.06312 2.61072 2.07035 2.07140 2.64409 2.06275 2.64330 2.07231 2.64767 2.06426 2.64214 2.07245 2.68543 2.06958 2.06949 2.69221 2.07063 2.06975 2.89126 2.08998 2.07720 2.09002 2.24986 2.02347 2.00938 2.03972 2.18307 2.06038 2.09751 2.13639 2.04590 2.11673 2.10099 2.06537 2.07556 2.16715 2.03751 2.07895 2.07635 2.12618 2.06210 2.13520 2.08528 2.09150 2.09656 2.09359 2.11508 2.08429 2.08305 2.11115 2.06204 2.10983 2.10075 2.07189 2.10897 2.13502 2.07664 2.06922 2.12772 2.11045 2.04378 2.12604 2.08759 2.06725 2.11507 2.06739 2.10026 2.09357 2.09294 2.09629 2.08200 2.09835 2.10164 2.10528 2.08677 2.09092 2.07859 2.10515 2.09855 2.16327 2.14010 1.97982 1.94372 1.89344 1.94384 1.89714 1.88780 1.89690 3.05734 -0.04642 -0.11940 3.06003 -0.02725 3.11537 -3.13393 0.00868 0.24777 -2.80293 -2.89994 0.33255 -0.22395 2.93238 2.92331 -0.20354 -2.89762 0.32949 0.23779 -2.81829 -0.08235 3.12059 2.97295 -0.10729 -3.13548 0.08014 0.09447 -2.97310 0.02835 -3.07091 -3.12769 0.05624 0.03097 -3.09180 -3.09631 0.06410 -0.10542 3.09570 2.95695 -0.12511 -3.12694 0.08883 0.09846 -2.96896 3.05971 -0.11861 -0.14506 2.95981 0.04203 3.12870 -3.03648 0.05019 -3.03216 0.06712 0.14776 -3.03615 -0.06967 3.13167 3.01249 -0.06935 0.05985 -3.11443 -3.02214 0.08677 0.10886 -3.09377 -3.05207 0.02848 -0.01210 -3.12397 3.05577 -0.05610 0.04238 3.13163 -3.04629 0.04296 -0.00402 -3.12300 3.06423 -0.05475 0.03800 3.13433 -3.07030 0.02604 -0.05798 3.13605 3.05383 -0.03532 -0.06657 3.12010 3.05236 -0.04415 2.08795 0.00073 -2.08626 -1.05464 3.14132 1.05432</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">0.000101 0.000015 0.006769 0.001209</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">-1.699661e-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="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">21 8 21 30 4 5 6 7 13 10 11 9 15 8 14 10 12 16 23 12 24 25 17 26 18 27 19 28 20 29 18 31 32 20 33 34 22 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.265 1.422 1.3999 1.0204 1.464 1.433 1.4645 1.4517 1.4348 1.4354 1.4432 1.4507 1.436 1.4601 1.4321 1.3905 1.4414 1.4302 1.0918 1.3815 1.0956 1.0961 1.3992 1.0916 1.3988 1.0966 1.4011 1.0924 1.3982 1.0967 1.4211 1.0952 1.0951 1.4247 1.0957 1.0953 1.5299 1.106 1.0992 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 8 21 4 4 5 3 3 7 3 3 10 3 3 9 4 4 8 2 2 7 6 6 12 5 5 8 5 5 12 9 9 11 4 4 17 7 7 18 6 6 19 9 9 20 13 13 18 14 14 17 15 15 20 16 16 19 1 1 2 21 21 21 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">21 30 30 5 6 6 7 13 13 10 11 11 9 15 15 8 14 14 7 10 10 12 16 16 8 23 23 12 24 24 11 25 25 17 26 26 18 27 27 19 28 28 20 29 29 18 31 31 17 32 32 20 33 33 19 34 34 2 22 22 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">128.9075 115.9209 115.1448 116.8701 125.0799 118.049 120.1804 122.4117 117.2148 121.2796 120.3786 118.3368 118.9227 124.1734 116.7347 119.1066 118.9667 121.8298 118.147 122.3298 119.4876 119.8311 120.1268 119.9543 121.1846 119.4303 119.3411 120.9618 118.1439 120.8853 120.3653 118.7115 120.8335 122.3318 118.9879 118.5488 121.9128 120.9252 117.0924 121.8182 119.6117 118.4383 121.1862 118.4537 120.3336 119.9535 119.911 120.1138 119.286 120.2245 120.4215 120.6219 119.5598 119.8057 119.0925 120.6126 120.2441 123.9501 122.5983 113.4516 111.389 108.4715 111.3882 108.6955 108.1517 108.676</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">21 21 30 30 8 8 30 30 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 7 7 3 3 11 11 3 3 10 10 3 3 15 15 3 3 9 9 4 4 14 14 4 4 8 8 2 2 7 7 6 6 16 16 6 6 12 12 5 5 24 24 4 4 26 26 7 7 27 27 6 6 28 28 9 9 29 29 13 13 31 31 15 15 33 33 1 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">8 8 8 8 21 21 21 21 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">7 10 7 10 1 22 1 22 7 13 7 13 10 11 10 11 9 15 9 15 8 14 8 14 17 26 17 26 8 23 8 23 12 24 12 24 12 16 12 16 19 28 19 28 2 10 2 10 18 27 18 27 5 23 5 23 11 25 11 25 20 29 20 29 9 25 9 25 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 34 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">175.2797 -2.5369 -6.7137 175.4696 -1.5813 178.51 -179.6008 0.4905 14.1945 -160.6132 -166.1571 19.0352 -12.8142 168.0141 167.5118 -11.6599 -166.0177 18.873 13.6269 -161.4823 -4.744 178.7685 170.3276 -6.16 -179.6255 4.605 5.4213 -170.3482 1.6197 -175.9529 -179.1923 3.2351 1.7729 -177.1453 -177.4227 3.6591 -6.0478 177.3599 169.4224 -7.17 -179.1471 5.0923 5.6458 -170.1148 175.3616 -6.7579 -8.2555 169.6251 2.4174 179.2945 -173.9704 2.9066 -173.769 3.8058 8.4427 -173.9826 -3.9841 179.4321 172.6142 -3.9696 3.4292 -178.4392 -173.1589 4.9727 6.2341 -177.2555 -174.8775 1.633 -0.6934 -179.0004 175.0939 -3.213 2.4276 179.4423 -174.5634 2.4513 -0.2351 -178.9423 175.5735 -3.1338 2.1772 179.5926 -175.9195 1.4959 -3.3267 179.6646 174.9768 -2.0319 -3.8118 178.763 174.8922 -2.5329 119.7061 0.1166 -119.4483 -60.3838 180.0267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.837179"
                                 y3="-2.558269"
                                 z3="-0.064267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.488976"
                                 y3="-0.280212"
                                 z3="-0.22848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.772111"
                                 y3="-0.058024"
                                 z3="0.109163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.027772"
                                 y3="1.155038"
                                 z3="0.155072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.103113"
                                 y3="-1.282573"
                                 z3="0.268081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.212735"
                                 y3="-0.086007"
                                 z3="-0.083483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.439637"
                                 y3="1.082708"
                                 z3="0.019508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.075575"
                                 y3="-0.230268"
                                 z3="-0.018965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.924274"
                                 y3="-1.281363"
                                 z3="0.200464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.325051"
                                 y3="-1.358941"
                                 z3="0.177164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.844319"
                                 y3="-2.494448"
                                 z3="0.519398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.203414"
                                 y3="-2.481928"
                                 z3="0.540796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.546268"
                                 y3="2.434088"
                                 z3="0.419605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.201369"
                                 y3="2.285342"
                                 z3="-0.008902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.953328"
                                 y3="1.005109"
                                 z3="-0.625017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.343659"
                                 y3="-1.312828"
                                 z3="0.090108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.213057"
                                 y3="3.583089"
                                 z3="0.417955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.604819"
                                 y3="3.513782"
                                 z3="0.169199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.32458"
                                 y3="0.9494"
                                 z3="-0.753622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.035882"
                                 y3="-0.212292"
                                 z3="-0.364256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.289547"
                                 y3="-1.447353"
                                 z3="-0.245706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.744531"
                                 y3="-1.169551"
                                 z3="-0.508305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.793613"
                                 y3="-2.349663"
                                 z3="0.236831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.281398"
                                 y3="-3.40889"
                                 z3="0.709222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.774377"
                                 y3="-3.378838"
                                 z3="0.77911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.609523"
                                 y3="2.497234"
                                 z3="0.661671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.280219"
                                 y3="2.232567"
                                 z3="-0.162941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.420216"
                                 y3="1.88963"
                                 z3="-0.976154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.871222"
                                 y3="-2.226944"
                                 z3="0.359715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.946195"
                                 y3="0.624668"
                                 z3="-0.380103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.244612"
                                 y3="4.551061"
                                 z3="0.618437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.190491"
                                 y3="4.430345"
                                 z3="0.141306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.875048"
                                 y3="1.793314"
                                 z3="-1.166725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.120545"
                                 y3="-0.227687"
                                 z3="-0.447229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.915232"
                                 y3="-0.695799"
                                 z3="-1.483847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.306716"
                                 y3="-2.119807"
                                 z3="-0.514475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.200743"
                                 y3="-0.538192"
                                 z3="0.265168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C20H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15NO/c1-13(22)21-19-12-15-11-10-14-6-2-3-7-16(14)20(15)18-9-5-4-8-17(18)19/h2-12,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,17,16,15,14,13,12,11,10,21,9,5,6,7,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s6;s5s8;s5;s9s11;s4;s7;s6;s9;s13;s14s17;s15;s16s19;s1s2;s21;s10;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5046189 0.1944410 0.1434371</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4697</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.3676 -3.1222 -2.3899</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.7950 -3.5453 -15.2496 11.3676 -3.1222 -2.3899</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.7242 43.5924 -3.3802 -47.4929 31.8488 -23.4185 3.9118 -2.8327 10.1017 9.9431</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5807.6136 -2525.9683 -264.5816 167.4305 -22.3659 222.7111 5.1536 4.9407 13.9526 -1605.6201 -1234.9856 -526.9063 -31.4033 -9.7698 -4.3798</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="3.931025"
                                 y3="-2.624716"
                                 z3="0.017106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.499638"
                                 y3="-0.324989"
                                 z3="-0.234235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.794047"
                                 y3="-0.045166"
                                 z3="0.104964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.029262"
                                 y3="1.164992"
                                 z3="0.135123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.114449"
                                 y3="-1.295244"
                                 z3="0.274751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.247007"
                                 y3="-0.070351"
                                 z3="-0.076794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.473177"
                                 y3="1.068404"
                                 z3="0.019969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.095714"
                                 y3="-0.251664"
                                 z3="-0.020398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.969659"
                                 y3="-1.293643"
                                 z3="0.216349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.315942"
                                 y3="-1.382995"
                                 z3="0.193276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.86238"
                                 y3="-2.505711"
                                 z3="0.515819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.243363"
                                 y3="-2.492642"
                                 z3="0.551751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.523551"
                                 y3="2.465223"
                                 z3="0.385117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.25135"
                                 y3="2.270561"
                                 z3="0.025812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.009984"
                                 y3="1.014597"
                                 z3="-0.627187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.394845"
                                 y3="-1.330412"
                                 z3="0.102119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.263749"
                                 y3="3.621729"
                                 z3="0.405986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.665145"
                                 y3="3.530071"
                                 z3="0.188929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.402721"
                                 y3="0.944076"
                                 z3="-0.762873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.113078"
                                 y3="-0.222739"
                                 z3="-0.358437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.332913"
                                 y3="-1.449851"
                                 z3="-0.224633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.795714"
                                 y3="-1.126638"
                                 z3="-0.53513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.798185"
                                 y3="-2.360124"
                                 z3="0.261047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.304082"
                                 y3="-3.43259"
                                 z3="0.687578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.808111"
                                 y3="-3.404167"
                                 z3="0.779151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.58279"
                                 y3="2.550667"
                                 z3="0.634541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.344906"
                                 y3="2.234396"
                                 z3="-0.047764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.493413"
                                 y3="1.89524"
                                 z3="-1.015608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.915479"
                                 y3="-2.26183"
                                 z3="0.355366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.964346"
                                 y3="0.557016"
                                 z3="-0.452011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.197238"
                                 y3="4.592459"
                                 z3="0.617126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.287803"
                                 y3="4.430908"
                                 z3="0.198175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.946246"
                                 y3="1.787101"
                                 z3="-1.203897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.203877"
                                 y3="-0.263457"
                                 z3="-0.448508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.904525"
                                 y3="-0.67333"
                                 z3="-1.53805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.372642"
                                 y3="-2.061861"
                                 z3="-0.5067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.220381"
                                 y3="-0.425821"
                                 z3="0.207667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15NO/c1-13(22)21-19-12-15-11-10-14-6-2-3-7-16(14)20(15)18-9-5-4-8-17(18)19/h2-12,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,17,16,15,14,13,12,11,10,21,9,5,6,7,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s6;s5s8;s5;s9s11;s4;s7;s6;s9;s13;s14s17;s15;s16s19;s1s2;s21;s10;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.353298 0.000000 5.384061 4.316143 0.000000 5.440549 3.794730 1.463977 0.000000 4.266115 3.776517 1.432961 2.468382 0.000000 6.685932 5.754438 1.464501 2.598534 2.484301 0.000000 4.436233 2.472389 2.527363 1.451716 2.858724 3.891772 0.000000 3.000191 1.422007 2.899841 2.510244 2.461908 4.346870 1.460056 0.000000 7.030711 6.556914 2.510855 3.878790 2.855808 1.450725 5.035536 5.176850 0.000000 2.900270 2.463873 2.499928 2.855025 1.435394 3.806649 2.462543 1.390544 4.286595 0.000000 4.820748 4.934099 2.495547 3.796579 1.443172 2.863453 4.298254 3.757469 2.449371 2.471763 0.000000 6.198900 6.188582 2.879284 4.326278 2.458204 2.502514 5.174602 4.917004 1.441388 3.745460 1.381512 0.000000 6.773932 4.935071 2.540414 1.434817 3.784264 3.100450 2.464013 3.795585 4.487872 4.269581 4.984182 5.250327 0.000000 5.175435 2.891838 3.826656 2.484333 4.286484 5.072042 1.432051 2.527445 6.324460 3.775117 5.722604 6.570172 2.804830 0.000000 7.863671 6.657633 2.563107 3.136996 3.812215 1.436028 4.529948 5.295258 2.457875 5.013506 4.279162 3.778667 3.051462 5.448439 0.000000 8.426302 7.965354 3.823299 5.079454 4.284021 2.496592 6.339933 6.580734 1.430229 5.711757 3.745769 2.486327 5.428982 7.559414 2.819361 0.000000 7.253842 5.143680 3.828272 2.482723 4.933243 4.490927 2.851525 4.305935 5.886576 5.118557 6.231032 6.610022 1.399209 2.433258 4.310674 6.805773 0.000000 6.560880 4.290212 4.340161 2.876215 5.143733 5.323399 2.474915 3.811920 6.689572 4.925463 6.551786 7.188960 2.441881 1.398788 5.371264 7.768868 1.421065 0.000000 9.099229 8.021051 3.841128 4.527435 4.947777 2.479288 5.929121 6.649114 2.831947 6.247606 5.105888 4.266390 4.322005 6.830684 1.401107 2.433427 5.505634 6.664255 0.000000 9.365166 8.614218 4.347448 5.349117 5.151455 2.883905 6.722276 7.216771 2.464032 6.556133 4.903541 3.770433 5.370453 7.784535 2.454839 1.398181 6.653912 7.767078 1.424651 0.000000 1.265013 1.399913 5.326114 5.048588 4.477981 6.724598 3.818315 2.546060 7.317542 3.046511 5.352960 6.703550 6.267762 4.270491 7.755881 8.734689 6.532741 5.664596 9.073692 9.526303 0.000000 2.454845 2.450540 6.708521 6.241216 5.967777 8.124726 4.879618 3.836734 8.799113 4.545839 6.880156 8.226423 7.326762 4.941471 9.062763 10.212498 7.350873 6.266642 10.409025 10.947602 1.529922 0.000000 2.162990 2.698523 3.478945 3.946060 2.189137 4.660555 3.452326 2.147868 4.885869 1.091756 2.676697 4.054156 5.356288 4.658749 5.941059 6.280062 6.177222 5.892139 7.100520 7.260697 2.736664 4.258594 0.000000 4.363293 4.997520 3.471908 4.642637 2.185093 3.957761 4.885007 4.047041 3.449993 2.658881 1.095583 2.159343 5.909639 6.284433 5.369170 4.636406 7.082736 7.252941 6.169104 5.875690 5.124949 6.634752 2.398257 0.000000 6.826728 7.091966 3.974150 5.416887 3.458004 3.487379 6.237762 5.884305 2.190241 4.629924 2.159267 1.096143 6.310642 7.639909 4.641553 2.697510 7.677161 8.272970 4.881376 4.090045 7.471355 8.996681 4.751464 2.505864 0.000000 7.587356 5.903832 2.764220 2.183626 4.132373 2.795874 3.451627 4.670481 4.108164 4.906226 5.108820 5.087059 1.091558 3.892253 2.447110 4.822230 2.146886 3.421532 3.533541 4.597903 7.192904 8.326645 5.973806 6.118600 6.081313 0.000000 4.894763 2.570829 4.727648 3.488634 4.952727 6.048321 2.206240 2.782395 7.238131 4.154553 6.362978 7.343912 3.899440 1.096625 6.496789 8.522562 3.409415 2.134571 7.886826 8.813145 3.818523 4.188142 4.857708 6.780159 8.386703 4.984752 0.000000 7.922746 6.438682 2.812241 2.867287 4.183741 2.192176 4.182095 5.163306 3.451594 5.169083 4.936994 4.666116 2.483399 4.872187 1.092359 3.907632 3.550161 4.627871 2.148032 3.432251 7.642906 8.835850 6.177037 6.006645 5.603919 1.995448 5.927708 0.000000 8.860403 8.655239 4.686416 6.020139 4.898028 3.479955 7.212341 7.303341 2.177826 6.295175 4.063598 2.689246 6.452514 8.486142 3.915520 1.096692 7.838573 8.768034 3.433833 2.169436 9.302067 10.807927 6.715045 4.769279 2.434241 5.860450 9.413422 5.002719 0.000000 3.216302 1.020447 4.828577 4.024830 4.538240 6.254222 2.586544 2.081355 7.207779 3.345756 5.797782 6.988820 4.948057 2.469597 6.991520 8.587522 4.880886 3.812635 8.381782 9.111334 2.053061 2.489078 3.702758 5.952739 7.941845 5.993827 1.833228 6.618999 9.351419 0.000000 8.336078 6.210716 4.703833 3.468596 5.898230 5.140512 3.945357 5.397184 6.518676 6.178626 7.129985 7.374927 2.164588 3.425849 4.718151 7.277742 1.095173 2.186433 5.735955 6.950060 7.598706 8.363686 7.242024 8.026069 8.413616 2.467584 4.306893 3.900414 8.325358 5.894628 0.000000 7.246709 4.926872 5.435230 3.971296 6.210113 6.395423 3.464362 4.691605 7.772498 5.894575 7.625040 8.282030 3.435489 2.167518 6.357590 8.823821 2.189692 1.095124 7.605572 8.760096 6.240558 6.612828 6.808950 8.294093 9.364522 4.325183 2.450024 5.546433 9.833856 4.270899 2.525282 0.000000 9.988039 8.759801 4.723460 5.189958 5.918912 3.465022 6.574447 7.426064 3.926190 7.156577 6.169572 5.357618 4.748162 7.317876 2.162977 3.424705 5.753402 6.977707 1.095725 2.186799 9.876214 11.150194 8.051887 7.236887 5.954273 3.908417 8.383312 2.462424 4.338903 9.026466 5.808548 7.828601 0.000000 10.416745 9.706075 5.442448 6.421301 6.218426 3.978980 7.805797 8.310633 3.458826 7.629740 5.872752 4.653542 6.356628 8.839518 3.444750 2.171216 7.593090 8.758920 2.191146 1.095268 10.605734 12.030909 8.302558 6.792766 4.785649 5.517856 9.878214 4.330024 2.509916 10.201272 7.797128 9.724396 2.521316 0.000000 3.181371 2.757672 6.925673 6.379471 6.316729 8.303392 5.009781 4.121663 9.067185 4.955422 7.305272 8.606116 7.407378 4.945487 9.118510 10.449829 7.351541 6.214770 10.462132 11.089729 2.190437 1.105973 4.789995 7.149387 9.420027 8.436479 4.150598 8.797492 11.098686 2.541166 8.342950 6.492179 11.131244 12.164230 0.000000 2.559818 3.368250 7.470115 7.145837 6.578807 8.857159 5.837867 4.669626 9.401678 5.149858 7.320388 8.691457 8.297427 6.003207 9.874855 10.809461 8.393733 7.342624 11.189714 11.632975 2.148164 1.099224 4.648016 6.919815 9.367038 9.266430 5.275947 9.722374 11.322756 3.558285 9.418400 7.703168 11.975717 12.704584 1.791880 0.000000 3.180032 2.758240 7.025500 6.392645 6.394565 8.479619 4.980350 4.134637 9.230928 4.996990 7.388261 8.719238 7.339635 4.801745 9.379308 10.654222 7.204405 6.033209 10.754946 11.349406 2.190447 1.106000 4.827028 7.199972 9.524222 8.362486 3.925602 9.100216 11.287166 2.547712 8.156998 6.249246 11.470967 12.442633 1.791244 1.791684 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4968152 0.1892879 0.1400359</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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 11540 LenP2D= 37243.</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= 250 RedAO= T EigKep= 1.50D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37.</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">-899.593997929299</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.595653070924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001655141625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.809487543709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213834472785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.855016932756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045529389047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.942907035081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087890102325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945121288409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002214253328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945740352162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000619063752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945915204273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174852112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945922414068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007209795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945957609145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035195077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945957418344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000190801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945958061345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000643001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945958162665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945958191016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945958194058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945958194097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945958194093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.945958194112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-899.945958194</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">8.962963913550e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.325552966984e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.913024603184e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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">5.67148722e-01 1.22769978e+00 -1.86023269e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 7 6 6 6 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">-0.022603303 -0.068687269 0.010313317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004210896 -0.000294591 0.001203789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007696783 0.010258625 -0.000822403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012839326 -0.000810309 -0.000418795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008271238 -0.013256307 0.001980812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007893302 0.010605426 -0.000529457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013708552 -0.007574318 -0.000951874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018923823 0.013162218 -0.005624072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005417611 -0.016004436 0.003590914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009813229 -0.020275518 0.005395287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017985927 0.000670958 -0.002016680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017992928 0.001410021 0.002182184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012982451 -0.007234333 -0.000227242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007313495 -0.012141826 -0.002121680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012043145 0.007528625 -0.000037732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005061597 -0.009763020 0.003963851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004882037 0.013799837 0.001604523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001464578 0.013980039 -0.000575101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013376160 0.002729345 -0.003487643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011255501 0.008404875 -0.002178368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012900382 0.068493440 -0.008641403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017670211 -0.005713979 -0.002575052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738176 0.005997655 -0.000343204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001771548 -0.003014895 0.000084836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002182718 -0.003840969 0.000581880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001774836 0.000585226 0.001837723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003301863 0.004108707 0.000970310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933926 -0.000278701 -0.002376321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001868101 -0.004505699 0.000418583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001573044 -0.006994757 0.000105649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329535 0.003089621 0.001496032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550684 0.003549941 -0.000016977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001377627 0.003789531 -0.002444497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005161197 -0.000875253 -0.000385270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204490 0.004072693 -0.004015770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003230186 0.000270614 0.000549442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053039 0.004758782 0.003510408</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068687269</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011867709</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">-899.956810715233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840437775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029722542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840436518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840526118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840572285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840575977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840576083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840576092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840576144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-899.956840576</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">8.953676989517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.290500632698e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.895980614312e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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="250">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">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 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 V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.744769 -14.048845 -10.014775 -9.958793 -9.930865 -9.928333 -9.921889 -9.920771 -9.920203 -9.918016 -9.916780 -9.916167 -9.912693 -9.910806 -9.910360 -9.906866 -9.906500 -9.906035 -9.905884 -9.904852 -9.904167 -9.899159 -0.957792 -0.871483 -0.807256 -0.785552 -0.759061 -0.729540 -0.716694 -0.688115 -0.682225 -0.679502 -0.654113 -0.646698 -0.591073 -0.581573 -0.562034 -0.549372 -0.547585 -0.521667 -0.509420 -0.481776 -0.464465 -0.458543 -0.443986 -0.437371 -0.423633 -0.414884 -0.412920 -0.397908 -0.393798 -0.389891 -0.378551 -0.375747 -0.369967 -0.367953 -0.356160 -0.355189 -0.349781 -0.347147 -0.334249 -0.331809 -0.320399 -0.313380 -0.308345 -0.292429 -0.289487 -0.285151 -0.266831 -0.240705 -0.234378 -0.231757 -0.209614 -0.195424 -0.182212 -0.082741 -0.069917 -0.046237 -0.038907 -0.027994 0.001955 0.025584 0.032960 0.058932 0.091647 0.096758 0.101252 0.106432 0.111038 0.117131 0.118433 0.127925 0.133495 0.135201 0.139387 0.142368 0.152381 0.161489 0.172005 0.173314 0.176950 0.184144 0.196335 0.203514 0.206549 0.211523 0.213500 0.221249 0.223064 0.227003 0.234919 0.242532 0.245823 0.254049 0.256229 0.263971 0.272575 0.275578 0.283636 0.287619 0.289638 0.293653 0.303979 0.313952 0.318744 0.327446 0.328371 0.332456 0.337133 0.342571 0.348420 0.349238 0.350199 0.356360 0.364263 0.366048 0.370174 0.376540 0.382886 0.388096 0.389362 0.390856 0.391651 0.397180 0.402436 0.411031 0.411683 0.417859 0.423207 0.434249 0.441936 0.445032 0.463144 0.468820 0.470660 0.481472 0.486974 0.496431 0.502744 0.505810 0.520020 0.538801 0.547780 0.553262 0.561415 0.566352 0.578776 0.595394 0.596434 0.615738 0.620379 0.624025 0.627273 0.637545 0.645789 0.662714 0.665845 0.694869 0.699943 0.709336 0.716733 0.743891 0.747228 0.769266 0.782579 0.803861 0.817831 0.832575 0.868409 0.871658 0.888447 0.909661 0.924920 0.931371 0.944181 0.958255 0.959865 0.980358 0.990130 0.997873 1.005055 1.011788 1.022529 1.043619 1.044694 1.071261 1.109036 1.119972 1.136882 1.154832 1.171892 1.180113 1.194304 1.200650 1.211803 1.233655 1.249454 1.262796 1.278046 1.295193 1.331852 1.363440 1.380002 1.434349 1.461454 1.482898 1.491508 1.689130 22.252663 22.404002 22.448012 22.475643 22.527331 22.567440 22.574633 22.596277 22.604188 22.628652 22.643282 22.678881 22.688210 22.709077 22.725982 22.771891 22.778884 22.789796 22.791693 22.809671 31.490541 41.539970</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.117375 22.044592 15.958829 15.954921 15.953472 15.953832 15.953958 15.953058 15.954193 15.952917 15.953534 15.955335 15.955228 15.954904 15.953553 15.955325 15.955021 15.954834 15.953523 15.953875 15.953599 15.951840 2.460149 2.087911 1.500967 1.505633 1.510816 1.574719 1.578398 1.613689 1.538041 1.633834 1.654611 1.657751 1.583075 1.500808 1.463362 1.512840 1.538780 1.486161 1.525213 1.275284 1.320188 1.237413 1.477002 1.389843 1.414615 1.205968 1.218265 1.333548 1.300547 1.379575 1.453625 1.149330 1.255346 1.236423 1.351472 1.472408 1.905263 1.122485 1.184325 1.359999 1.383514 1.500498 1.133210 1.555640 1.449039 1.435905 1.118530 1.384391 1.265391 1.190691 2.386153 1.252928 1.410561 1.467671 1.470933 1.447744 1.705712 1.673385 1.533170 1.699228 1.322381 1.600860 1.220010 1.274171 1.588756 1.215498 1.352799 1.180830 1.504401 1.227008 1.153274 1.373363 1.322870 1.330294 1.215881 1.401958 1.546742 1.214480 1.476462 1.414344 1.647191 1.391648 1.317590 1.067055 1.533588 1.425130 1.349494 1.336593 1.203835 1.198701 1.739206 1.295672 1.222044 1.385457 1.334882 1.555368 1.503571 1.384194 1.411837 1.658051 1.439540 1.517354 1.897628 1.585400 1.817817 1.722149 1.796643 1.712512 1.735262 1.571727 1.969196 1.622028 1.949635 1.865125 2.029131 1.529402 1.442995 2.322436 1.913099 1.709261 1.556210 1.794765 1.568207 1.927803 2.230491 1.832769 2.109442 2.312492 1.954725 2.208602 1.705813 2.117477 2.091100 1.768373 1.733560 2.119124 1.989231 2.426661 2.497610 2.372439 2.066483 2.067859 2.543618 1.880109 2.137438 2.132299 1.993636 2.387937 2.327801 2.468370 2.293085 2.484195 2.200737 3.501760 2.592188 2.503329 2.558766 2.843145 2.651881 2.240110 2.210978 2.511185 2.112801 2.344433 2.212952 2.753600 2.324503 2.484311 2.577445 2.733442 2.952962 2.926516 2.953250 2.802646 2.841685 2.880419 2.918759 2.920623 2.890644 2.811630 2.836945 2.894772 2.541258 2.621799 2.823036 2.890626 2.674263 2.786726 2.787754 2.944726 2.754473 2.891627 2.928387 2.793041 3.209714 2.801558 3.221641 2.739245 2.822679 2.876027 3.150993 3.192200 3.323799 2.936416 2.920182 4.959851 57.412997 57.405700 57.406287 57.407674 57.407773 57.401371 57.401261 57.406981 57.386750 57.409684 57.415592 57.404423 57.400656 57.402075 57.406140 57.398150 57.389630 57.397352 57.381309 57.377293 80.072565 105.846036</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.953676989517D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4282.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 16:07:13 2018</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">1.13252 0.85919 0.97366 0.86323 1.29698 1.06285 1.01790 0.41766 0.24716 0.38172 1.15914 0.83112 0.82265 0.74629 0.97779 0.99232 1.15241 0.14185 0.15183 0.46608 1.17430 0.81371 0.74330 0.51550 0.90514 0.91046 0.79253 -0.10161 -0.01674 0.22445 1.17435 0.81374 0.74777 0.49946 0.90386 0.91748 0.77770 -0.22226 -0.07042 0.20235 1.17434 0.81377 0.75244 0.46826 0.92393 0.91734 0.76819 -0.21758 -0.33149 0.20084 1.17435 0.81375 0.74779 0.49437 0.90485 0.90174 0.79234 -0.10873 -0.08588 0.15134 1.17431 0.81379 0.74539 0.50382 0.91424 0.90378 0.79430 -0.18544 -0.05124 0.22331 1.17434 0.81387 0.75660 0.35136 0.80900 0.95439 0.81846 -0.06956 -0.09145 0.19621 1.17435 0.81382 0.75389 0.45449 0.92193 0.90310 0.78039 -0.14143 -0.24447 0.18510 1.17429 0.81387 0.74369 0.62562 0.91456 0.95329 0.77325 0.20292 0.25608 0.24047 1.17436 0.81395 0.75011 0.57612 0.93768 0.91796 0.76365 0.15781 0.15636 0.24365 1.17437 0.81396 0.74987 0.57915 0.93815 0.91193 0.76681 0.18709 0.12494 0.24214 1.17437 0.81392 0.75237 0.56656 0.94770 0.90808 0.76109 0.23037 0.03276 0.23364 1.17434 0.81401 0.74738 0.54634 0.92256 0.91940 0.78090 0.14719 0.04276 0.26762 1.17436 0.81394 0.75136 0.55893 0.92519 0.90307 0.78932 0.07503 0.19708 0.21603 1.17438 0.81399 0.75173 0.56650 0.91352 0.92205 0.77748 0.09088 0.19169 0.23973 1.17440 0.81412 0.75314 0.53309 0.91051 0.93707 0.76324 0.00484 0.13494 0.24262 1.17440 0.81410 0.75248 0.54961 0.91854 0.93158 0.75813 0.04447 0.10642 0.23264 1.17440 0.81412 0.75347 0.53323 0.92222 0.90012 0.78439 0.03103 0.11723 0.22990 1.17440 0.81414 0.75318 0.54049 0.93876 0.89317 0.77639 0.14798 0.00575 0.21109 1.17457 0.81418 0.79329 0.24484 0.89516 0.83410 0.73907 0.06606 0.06825 0.15680 1.17419 0.81430 0.72459 0.72749 0.86895 0.94798 0.92244 0.15847 0.26468 0.20038 0.50463 0.17767 0.51597 0.22942 0.51568 0.24525 0.51748 0.20203 0.52193 0.28763 0.51816 0.21147 0.51625 0.24319 0.49992 0.19009 0.51596 0.25099 0.51615 0.25296 0.51633 0.25601 0.51606 0.25418 0.50506 0.25737 0.50490 0.22504 0.50515 0.25778</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C 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="37">-0.252873 -0.441474 0.038972 0.255981 0.529968 0.214084 0.163748 0.286771 0.398842 -0.698036 -0.491662 -0.488403 -0.420873 -0.362510 -0.404311 -0.441933 -0.267957 -0.282378 -0.260115 -0.255355 0.213670 -0.803459 0.317698 0.254607 0.239067 0.280484 0.190447 0.270375 0.240565 0.309990 0.233047 0.230896 0.227661 0.229761 0.237572 0.270060 0.237072</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">4.20746422e-01 1.34144503e+00 -2.66797189e-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">1.0694 3.4096 -0.6781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6372</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.0427 -122.2377 -133.5280</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.6688 -3.3823 -1.7925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.5601 -3.6349 -14.9252 13.6688 -3.3823 -1.7925</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.6297 48.5874 -5.5297 -54.5262 41.4537 -28.8683 3.7100 -1.7006 9.9537 12.8621</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6013.9283 -2569.1052 -267.8381 216.7507 -28.4479 242.0197 18.3434 -0.9984 17.9170 -1667.8934 -1272.6261 -536.4150 -24.2657 -11.6289 -7.8261</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">-899.9568406</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.964E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.449E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.7989806,-2.702455,-11.0965256,10.1624022,-2.514686,-1.3327079</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4207464 1.341445 -0.2667972</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="3.93102535"
                        y3="-2.62471596"
                        z3="0.01710606">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010860 0.000064961 -0.000042730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000190049 0.000090305 -0.000004449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000045503 0.000023797 -0.000004723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000047001 0.000012681 -0.000012748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005310 -0.000029045 0.000006977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002614 0.000002839 0.000001918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000070570 -0.000023325 0.000013931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000147298 -0.000000162 -0.000007316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031435 -0.000017091 0.000005056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013972 0.000008522 -0.000006267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026282 0.000013928 -0.000008168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000024532 0.000012194 0.000002956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002661 0.000019214 -0.000002525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005184 0.000014860 0.000002533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004784 0.000013636 0.000002394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014873 0.000015403 -0.000008082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011116 -0.000011844 -0.000002011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000177 -0.000024874 -0.000007125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000020438 -0.000009200 0.000004049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012157 -0.000014238 0.000011239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000044390 -0.000142146 0.000093499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000072516 0.000017000 -0.000025273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009843 -0.000006992 0.000008797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004995 -0.000001314 0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001006 0.000002914 -0.000001789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003739 -0.000014765 -0.000000473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003934 0.000000222 -0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006499 -0.000003203 -0.000001661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002938 -0.000001280 -0.000001178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000034563 -0.000017510 -0.000014842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000009059 0.000001726 0.000002052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004209 0.000003987 0.000003113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004659 -0.000003102 -0.000002533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002801 0.000006152 -0.000006524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000023721 -0.000011095 -0.000004925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000776 0.000008896 -0.000000223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000028426 -0.000002050 0.000008532</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.49963786"
                        y3="-0.32498855"
                        z3="-0.23423501"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.794047"
                        y3="-0.04516567"
                        z3="0.10496447"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.02926164"
                        y3="1.16499174"
                        z3="0.13512257"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11444863"
                        y3="-1.29524445"
                        z3="0.27475093"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.24700694"
                        y3="-0.07035065"
                        z3="-0.07679395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4731767"
                        y3="1.06840389"
                        z3="0.01996904"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.09571406"
                        y3="-0.25166437"
                        z3="-0.02039826"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9696594"
                        y3="-1.29364279"
                        z3="0.21634858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.31594196"
                        y3="-1.38299548"
                        z3="0.19327599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.86237997"
                        y3="-2.50571096"
                        z3="0.51581865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.24336304"
                        y3="-2.49264177"
                        z3="0.55175061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.52355137"
                        y3="2.46522253"
                        z3="0.38511732"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.25135"
                        y3="2.27056124"
                        z3="0.02581196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.00998351"
                        y3="1.01459701"
                        z3="-0.62718705"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.39484511"
                        y3="-1.3304118"
                        z3="0.10211947"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.26374929"
                        y3="3.62172942"
                        z3="0.40598636"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.66514506"
                        y3="3.53007108"
                        z3="0.1889286"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.40272082"
                        y3="0.94407556"
                        z3="-0.76287323"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.11307783"
                        y3="-0.22273874"
                        z3="-0.35843656"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.33291285"
                        y3="-1.44985142"
                        z3="-0.22463331"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.795714"
                        y3="-1.1266385"
                        z3="-0.53513018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.79818463"
                        y3="-2.3601243"
                        z3="0.26104696"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.30408185"
                        y3="-3.43258964"
                        z3="0.68757845"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.80811062"
                        y3="-3.40416703"
                        z3="0.77915138"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.58278969"
                        y3="2.55066668"
                        z3="0.63454056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.34490601"
                        y3="2.23439554"
                        z3="-0.04776352"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.49341336"
                        y3="1.89523972"
                        z3="-1.0156082"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.91547867"
                        y3="-2.26182975"
                        z3="0.35536562"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.96434647"
                        y3="0.55701582"
                        z3="-0.45201087"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.19723806"
                        y3="4.59245868"
                        z3="0.61712563"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.28780329"
                        y3="4.43090783"
                        z3="0.19817457"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.94624587"
                        y3="1.7871005"
                        z3="-1.20389708"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.20387672"
                        y3="-0.2634567"
                        z3="-0.44850802"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.90452474"
                        y3="-0.67332953"
                        z3="-1.53805008"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.37264152"
                        y3="-2.06186052"
                        z3="-0.50669977"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.22038105"
                        y3="-0.42582068"
                        z3="0.20766729"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H15NO/c1-13(22)21-19-12-15-11-10-14-6-2-3-7-16(14)20(15)18-9-5-4-8-17(18)19/h2-12,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,17,16,15,14,13,12,11,10,21,9,5,6,7,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s6;s5s8;s5;s9s11;s4;s7;s6;s9;s13;s14s17;s15;s16s19;s1s2;s21;s10;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263335</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H15NO)]</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="3.93103"
                        y3="-2.62472"
                        z3="0.01711"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.49964"
                        y3="-0.32499"
                        z3="-0.23424"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.79405"
                        y3="-0.04517"
                        z3="0.10496"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.02926"
                        y3="1.16499"
                        z3="0.13512"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11445"
                        y3="-1.29524"
                        z3="0.27475"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.24701"
                        y3="-0.07035"
                        z3="-0.07679"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47318"
                        y3="1.0684"
                        z3="0.01997"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.09571"
                        y3="-0.25166"
                        z3="-0.0204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.96966"
                        y3="-1.29364"
                        z3="0.21635"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.31594"
                        y3="-1.3830"
                        z3="0.19328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.86238"
                        y3="-2.50571"
                        z3="0.51582"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.24336"
                        y3="-2.49264"
                        z3="0.55175"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.52355"
                        y3="2.46522"
                        z3="0.38512"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.25135"
                        y3="2.27056"
                        z3="0.02581"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.00998"
                        y3="1.0146"
                        z3="-0.62719"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.39485"
                        y3="-1.33041"
                        z3="0.10212"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.26375"
                        y3="3.62173"
                        z3="0.40599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.66515"
                        y3="3.53007"
                        z3="0.18893"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.40272"
                        y3="0.94408"
                        z3="-0.76287"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.11308"
                        y3="-0.22274"
                        z3="-0.35844"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.33291"
                        y3="-1.44985"
                        z3="-0.22463"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.79571"
                        y3="-1.12664"
                        z3="-0.53513"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.79819"
                        y3="-2.36012"
                        z3="0.26105"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.30408"
                        y3="-3.43259"
                        z3="0.68758"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.80811"
                        y3="-3.40417"
                        z3="0.77915"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.58279"
                        y3="2.55067"
                        z3="0.63454"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.34491"
                        y3="2.2344"
                        z3="-0.04776"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.49341"
                        y3="1.89524"
                        z3="-1.01561"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.91548"
                        y3="-2.26183"
                        z3="0.35537"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.96435"
                        y3="0.55702"
                        z3="-0.45201"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.19724"
                        y3="4.59246"
                        z3="0.61713"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.2878"
                        y3="4.43091"
                        z3="0.19818"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.94625"
                        y3="1.7871"
                        z3="-1.2039"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.20388"
                        y3="-0.26346"
                        z3="-0.44851"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.90453"
                        y3="-0.67333"
                        z3="-1.53805"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.37264"
                        y3="-2.06186"
                        z3="-0.5067"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.22038"
                        y3="-0.42582"
                        z3="0.20767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C20H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</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/C20H15NO/c1-13(22)21-19-12-15-11-10-14-6-2-3-7-16(14)20(15)18-9-5-4-8-17(18)19/h2-12,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,17,16,15,14,13,12,11,10,21,9,5,6,7,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s6;s5s8;s5;s9s11;s4;s7;s6;s9;s13;s14s17;s15;s16s19;s1s2;s21;s10;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/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-17062.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=000263335-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">000263335</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 12 12 12 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="37">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 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="37">0 2 0 0 0 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="37">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 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">0.000232 0.000042 0.017331 0.003318</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">-7.854949e-07</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">1599.1954701180</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="3.931025"
                                 y3="-2.624716"
                                 z3="0.017106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.499638"
                                 y3="-0.324989"
                                 z3="-0.234235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.794047"
                                 y3="-0.045166"
                                 z3="0.104964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.029262"
                                 y3="1.164992"
                                 z3="0.135123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.114449"
                                 y3="-1.295244"
                                 z3="0.274751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.247007"
                                 y3="-0.070351"
                                 z3="-0.076794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.473177"
                                 y3="1.068404"
                                 z3="0.019969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.095714"
                                 y3="-0.251664"
                                 z3="-0.020398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.969659"
                                 y3="-1.293643"
                                 z3="0.216349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.315942"
                                 y3="-1.382995"
                                 z3="0.193276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.86238"
                                 y3="-2.505711"
                                 z3="0.515819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.243363"
                                 y3="-2.492642"
                                 z3="0.551751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.523551"
                                 y3="2.465223"
                                 z3="0.385117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.25135"
                                 y3="2.270561"
                                 z3="0.025812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.009984"
                                 y3="1.014597"
                                 z3="-0.627187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.394845"
                                 y3="-1.330412"
                                 z3="0.102119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.263749"
                                 y3="3.621729"
                                 z3="0.405986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.665145"
                                 y3="3.530071"
                                 z3="0.188929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.402721"
                                 y3="0.944076"
                                 z3="-0.762873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.113078"
                                 y3="-0.222739"
                                 z3="-0.358437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.332913"
                                 y3="-1.449851"
                                 z3="-0.224633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.795714"
                                 y3="-1.126638"
                                 z3="-0.53513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.798185"
                                 y3="-2.360124"
                                 z3="0.261047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.304082"
                                 y3="-3.43259"
                                 z3="0.687578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.808111"
                                 y3="-3.404167"
                                 z3="0.779151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.58279"
                                 y3="2.550667"
                                 z3="0.634541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.344906"
                                 y3="2.234396"
                                 z3="-0.047764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.493413"
                                 y3="1.89524"
                                 z3="-1.015608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.915479"
                                 y3="-2.26183"
                                 z3="0.355366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.964346"
                                 y3="0.557016"
                                 z3="-0.452011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.197238"
                                 y3="4.592459"
                                 z3="0.617126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.287803"
                                 y3="4.430908"
                                 z3="0.198175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.946246"
                                 y3="1.787101"
                                 z3="-1.203897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.203877"
                                 y3="-0.263457"
                                 z3="-0.448508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.904525"
                                 y3="-0.67333"
                                 z3="-1.53805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.372642"
                                 y3="-2.061861"
                                 z3="-0.5067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.220381"
                                 y3="-0.425821"
                                 z3="0.207667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15NO/c1-13(22)21-19-12-15-11-10-14-6-2-3-7-16(14)20(15)18-9-5-4-8-17(18)19/h2-12,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,17,16,15,14,13,12,11,10,21,9,5,6,7,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s6;s5s8;s5;s9s11;s4;s7;s6;s9;s13;s14s17;s15;s16s19;s1s2;s21;s10;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.353298 0.000000 5.384060 4.316143 0.000000 5.440549 3.794730 1.463977 0.000000 4.266115 3.776518 1.432961 2.468382 0.000000 6.685931 5.754438 1.464501 2.598535 2.484301 0.000000 4.436233 2.472389 2.527364 1.451716 2.858724 3.891773 0.000000 3.000191 1.422008 2.899841 2.510244 2.461908 4.346870 1.460055 0.000000 7.030711 6.556914 2.510854 3.878790 2.855808 1.450725 5.035536 5.176850 0.000000 2.900270 2.463873 2.499928 2.855025 1.435394 3.806649 2.462542 1.390543 4.286594 0.000000 4.820748 4.934099 2.495547 3.796579 1.443172 2.863453 4.298255 3.757469 2.449371 2.471763 0.000000 6.198900 6.188583 2.879284 4.326279 2.458204 2.502514 5.174602 4.917004 1.441388 3.745460 1.381512 0.000000 6.773932 4.935071 2.540415 1.434817 3.784264 3.100451 2.464013 3.795585 4.487873 4.269581 4.984182 5.250328 0.000000 5.175434 2.891838 3.826656 2.484332 4.286484 5.072042 1.432051 2.527445 6.324460 3.775116 5.722604 6.570172 2.804830 0.000000 7.863671 6.657633 2.563107 3.136997 3.812215 1.436029 4.529949 5.295258 2.457875 5.013506 4.279163 3.778667 3.051463 5.448439 0.000000 8.426302 7.965354 3.823299 5.079454 4.284020 2.496592 6.339933 6.580734 1.430229 5.711757 3.745769 2.486327 5.428982 7.559414 2.819361 0.000000 7.253841 5.143680 3.828272 2.482722 4.933242 4.490927 2.851525 4.305935 5.886576 5.118556 6.231031 6.610022 1.399208 2.433258 4.310674 6.805772 0.000000 6.560879 4.290212 4.340161 2.876214 5.143733 5.323399 2.474915 3.811919 6.689572 4.925462 6.551786 7.188960 2.441881 1.398788 5.371265 7.768868 1.421065 0.000000 9.099229 8.021051 3.841129 4.527436 4.947777 2.479288 5.929121 6.649114 2.831948 6.247606 5.105889 4.266391 4.322005 6.830684 1.401107 2.433427 5.505633 6.664255 0.000000 9.365166 8.614218 4.347448 5.349118 5.151455 2.883905 6.722276 7.216771 2.464033 6.556133 4.903541 3.770433 5.370453 7.784535 2.454838 1.398181 6.653912 7.767078 1.424652 0.000000 1.265014 1.399912 5.326114 5.048588 4.477981 6.724598 3.818315 2.546060 7.317542 3.046511 5.352960 6.703551 6.267762 4.270491 7.755881 8.734689 6.532741 5.664596 9.073692 9.526303 0.000000 2.454846 2.450540 6.708521 6.241216 5.967777 8.124726 4.879618 3.836734 8.799112 4.545839 6.880156 8.226423 7.326761 4.941471 9.062763 10.212497 7.350872 6.266642 10.409025 10.947602 1.529922 0.000000 2.162989 2.698522 3.478945 3.946060 2.189138 4.660555 3.452326 2.147868 4.885869 1.091757 2.676698 4.054156 5.356288 4.658749 5.941060 6.280063 6.177222 5.892139 7.100520 7.260698 2.736664 4.258594 0.000000 4.363293 4.997520 3.471908 4.642638 2.185094 3.957761 4.885008 4.047041 3.449993 2.658882 1.095583 2.159343 5.909640 6.284433 5.369170 4.636406 7.082736 7.252941 6.169105 5.875690 5.124949 6.634752 2.398257 0.000000 6.826728 7.091966 3.974150 5.416888 3.458004 3.487378 6.237762 5.884306 2.190241 4.629924 2.159267 1.096143 6.310643 7.639909 4.641553 2.697509 7.677160 8.272970 4.881376 4.090044 7.471356 8.996681 4.751465 2.505864 0.000000 7.587356 5.903833 2.764221 2.183627 4.132373 2.795875 3.451628 4.670481 4.108164 4.906227 5.108820 5.087060 1.091559 3.892254 2.447111 4.822230 2.146886 3.421532 3.533541 4.597904 7.192904 8.326645 5.973806 6.118600 6.081313 0.000000 4.894764 2.570830 4.727649 3.488634 4.952728 6.048321 2.206240 2.782395 7.238131 4.154553 6.362979 7.343913 3.899439 1.096625 6.496789 8.522562 3.409415 2.134571 7.886826 8.813145 3.818523 4.188142 4.857708 6.780160 8.386704 4.984752 0.000000 7.922746 6.438682 2.812241 2.867287 4.183740 2.192176 4.182094 5.163306 3.451594 5.169082 4.936994 4.666117 2.483398 4.872186 1.092359 3.907632 3.550160 4.627871 2.148033 3.432252 7.642905 8.835849 6.177037 6.006645 5.603919 1.995447 5.927708 0.000000 8.860403 8.655240 4.686417 6.020139 4.898028 3.479955 7.212342 7.303341 2.177826 6.295175 4.063599 2.689246 6.452515 8.486142 3.915520 1.096692 7.838573 8.768035 3.433834 2.169436 9.302068 10.807928 6.715046 4.769279 2.434241 5.860451 9.413422 5.002720 0.000000 3.216302 1.020447 4.828576 4.024829 4.538240 6.254221 2.586543 2.081355 7.207778 3.345756 5.797782 6.988820 4.948056 2.469596 6.991520 8.587521 4.880885 3.812635 8.381781 9.111334 2.053061 2.489078 3.702757 5.952739 7.941845 5.993827 1.833228 6.618998 9.351419 0.000000 8.336078 6.210717 4.703834 3.468596 5.898230 5.140513 3.945358 5.397184 6.518676 6.178625 7.129986 7.374928 2.164588 3.425850 4.718151 7.277743 1.095174 2.186433 5.735955 6.950060 7.598706 8.363686 7.242024 8.026069 8.413616 2.467584 4.306893 3.900414 8.325358 5.894628 0.000000 7.246709 4.926873 5.435230 3.971296 6.210112 6.395424 3.464362 4.691605 7.772498 5.894574 7.625040 8.282030 3.435488 2.167519 6.357590 8.823821 2.189692 1.095124 7.605572 8.760096 6.240558 6.612828 6.808950 8.294093 9.364522 4.325183 2.450024 5.546432 9.833856 4.270899 2.525282 0.000000 9.988039 8.759802 4.723460 5.189959 5.918911 3.465022 6.574448 7.426064 3.926191 7.156577 6.169572 5.357619 4.748162 7.317876 2.162977 3.424706 5.753402 6.977707 1.095725 2.186800 9.876214 11.150194 8.051887 7.236887 5.954273 3.908417 8.383312 2.462425 4.338904 9.026466 5.808548 7.828601 0.000000 10.416745 9.706076 5.442448 6.421302 6.218426 3.978980 7.805798 8.310633 3.458827 7.629740 5.872752 4.653542 6.356629 8.839519 3.444750 2.171216 7.593090 8.758920 2.191147 1.095269 10.605734 12.030909 8.302558 6.792766 4.785649 5.517856 9.878215 4.330025 2.509916 10.201272 7.797128 9.724397 2.521316 0.000000 3.181371 2.757672 6.925673 6.379471 6.316730 8.303392 5.009781 4.121664 9.067185 4.955422 7.305272 8.606117 7.407378 4.945487 9.118511 10.449829 7.351541 6.214771 10.462133 11.089729 2.190437 1.105973 4.789995 7.149387 9.420027 8.436480 4.150599 8.797492 11.098687 2.541166 8.342951 6.492180 11.131245 12.164230 0.000000 2.559819 3.368251 7.470115 7.145837 6.578808 8.857160 5.837867 4.669627 9.401678 5.149858 7.320389 8.691457 8.297428 6.003207 9.874856 10.809461 8.393734 7.342624 11.189715 11.632975 2.148165 1.099225 4.648016 6.919815 9.367039 9.266431 5.275948 9.722375 11.322757 3.558286 9.418401 7.703169 11.975718 12.704585 1.791880 0.000000 3.180032 2.758240 7.025500 6.392644 6.394565 8.479619 4.980350 4.134637 9.230928 4.996990 7.388261 8.719238 7.339635 4.801745 9.379308 10.654222 7.204405 6.033209 10.754946 11.349406 2.190447 1.105999 4.827028 7.199972 9.524222 8.362486 3.925603 9.100216 11.287166 2.547712 8.156998 6.249246 11.470967 12.442633 1.791244 1.791684 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H15NO</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="-3.914751"
                                 y3="-2.439328"
                                 z3="0.004045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.391955"
                                 y3="-0.15529"
                                 z3="0.222825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.910942"
                                 y3="-0.053941"
                                 z3="-0.099496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.137297"
                                 y3="1.187814"
                                 z3="-0.151918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.182166"
                                 y3="-1.278058"
                                 z3="-0.253761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.360907"
                                 y3="-0.134887"
                                 z3="0.089743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.309821"
                                 y3="1.151263"
                                 z3="-0.042403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.985311"
                                 y3="-0.141874"
                                 z3="0.014793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.034836"
                                 y3="-1.390637"
                                 z3="-0.181392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.250938"
                                 y3="-1.306839"
                                 z3="-0.177988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.881647"
                                 y3="-2.52122"
                                 z3="-0.472897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.262173"
                                 y3="-2.564367"
                                 z3="-0.50225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.743219"
                                 y3="2.460745"
                                 z3="-0.418758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.038795"
                                 y3="2.383576"
                                 z3="-0.07017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.164694"
                                 y3="0.926698"
                                 z3="0.627463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.456872"
                                 y3="-1.483067"
                                 z3="-0.059635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.003347"
                                 y3="3.647588"
                                 z3="-0.460906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.401526"
                                 y3="3.615804"
                                 z3="-0.249367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.552854"
                                 y3="0.802182"
                                 z3="0.771023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.217255"
                                 y3="-0.398345"
                                 z3="0.387698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.269914"
                                 y3="-1.245671"
                                 z3="0.226084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.719793"
                                 y3="-0.85907"
                                 z3="0.524501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.77194"
                                 y3="-2.264658"
                                 z3="-0.233395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.287127"
                                 y3="-3.427357"
                                 z3="-0.633408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.790632"
                                 y3="-3.501273"
                                 z3="-0.713121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.806104"
                                 y3="2.499617"
                                 z3="-0.664244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.133225"
                                 y3="2.392639"
                                 z3="-0.00142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.682435"
                                 y3="1.833265"
                                 z3="1.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.940561"
                                 y3="-2.438464"
                                 z3="-0.296266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.821607"
                                 y3="0.747946"
                                 z3="0.425008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.504049"
                                 y3="4.595618"
                                 z3="-0.684383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.987263"
                                 y3="4.540757"
                                 z3="-0.275235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.128072"
                                 y3="1.629245"
                                 z3="1.201957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.305124"
                                 y3="-0.481613"
                                 z3="0.48372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.814518"
                                 y3="-0.386503"
                                 z3="1.519933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.333879"
                                 y3="-1.770607"
                                 z3="0.507335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.11263"
                                 y3="-0.153117"
                                 z3="-0.230842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15NO/c1-13(22)21-19-12-15-11-10-14-6-2-3-7-16(14)20(15)18-9-5-4-8-17(18)19/h2-12,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,17,16,15,14,13,12,11,10,21,9,5,6,7,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s6;s5s8;s5;s9s11;s4;s7;s6;s9;s13;s14s17;s15;s16s19;s1s2;s21;s10;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4968152 0.1892879 0.1400359</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= 13203 NPrTT= 68403 LenC2= 11540 LenP2D= 37243.</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= 250 RedAO= T EigKep= 1.50D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37.</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">-899.615099266700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.560083124018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055016142681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.813991467472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253908343454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.868505791794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054514324322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.951677640846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083171849051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.955828653935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004151013089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956590259495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000761605560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956740682095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150422600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956755509861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014827766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956839724402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084214540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956839486239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000238163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840218863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000732624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840334540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840380682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840386437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840386600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840386665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.956840386663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-899.956840387</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">8.953677282965e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.290500713258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.895980674457e+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=500327036.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209536 IEndB=      209536 NGot=   939524096 MDV=   447103561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103561 LenY=   447040620</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=  31375 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523472 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=500128552.</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= 31375 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.23D+03 1.79D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.24D+02 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.37D+00 8.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.45D-04 1.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.30D-07 3.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.23D-11 2.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.87D-15 4.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 553 with 114 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 256.16 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">388.253 -14.357 280.320 3.459 11.147 99.920</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">762.849 -24.757 648.836 8.226 44.765 163.995</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">PT3630.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 16:22:31 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.74477 -14.04884 -10.01478 -9.95879 -9.93086 -9.92833 -9.92189 -9.92077 -9.92020 -9.91801 -9.91678 -9.91616 -9.91269 -9.91081 -9.91036 -9.90686 -9.90650 -9.90603 -9.90588 -9.90485 -9.90417 -9.89916 -0.95779 -0.87148 -0.80725 -0.78555 -0.75906 -0.72954 -0.71669 -0.68812 -0.68223 -0.67950 -0.65411 -0.64670 -0.59107 -0.58157 -0.56203 -0.54937 -0.54758 -0.52167 -0.50942 -0.48177 -0.46446 -0.45854 -0.44398 -0.43737 -0.42363 -0.41489 -0.41292 -0.39791 -0.39380 -0.38989 -0.37855 -0.37575 -0.36997 -0.36796 -0.35616 -0.35519 -0.34978 -0.34715 -0.33425 -0.33181 -0.32040 -0.31338 -0.30834 -0.29243 -0.28949 -0.28515 -0.26683 -0.24070 -0.23438 -0.23176 -0.20962 -0.19542 -0.18221</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.08274 -0.06992 -0.04624 -0.03891 -0.02799 0.00196 0.02558 0.03296 0.05893 0.09165 0.09676 0.10125 0.10643 0.11104 0.11713 0.11843 0.12793 0.13350 0.13520 0.13939 0.14237 0.15238 0.16149 0.17200 0.17331 0.17695 0.18415 0.19633 0.20352 0.20655 0.21153 0.21351 0.22125 0.22307 0.22699 0.23492 0.24253 0.24583 0.25405 0.25623 0.26397 0.27259 0.27558 0.28364 0.28762 0.28964 0.29366 0.30399 0.31395 0.31875 0.32745 0.32837 0.33246 0.33714 0.34257 0.34842 0.34924 0.35020 0.35637 0.36426 0.36605 0.37017 0.37654 0.38288 0.38810 0.38936 0.39086 0.39165 0.39718 0.40245 0.41105 0.41169 0.41786 0.42321 0.43426 0.44194 0.44504 0.46315 0.46882 0.47066 0.48148 0.48698 0.49643 0.50275 0.50581 0.52002 0.53880 0.54778 0.55326 0.56142 0.56635 0.57877 0.59540 0.59644 0.61573 0.62037 0.62402 0.62727 0.63754 0.64579 0.66271 0.66584 0.69487 0.69994 0.70933 0.71674 0.74389 0.74724 0.76927 0.78258 0.80387 0.81784 0.83258 0.86840 0.87166 0.88845 0.90966 0.92492 0.93138 0.94418 0.95826 0.95987 0.98036 0.99013 0.99789 1.00505 1.01179 1.02253 1.04362 1.04469 1.07127 1.10906 1.11998 1.13688 1.15483 1.17189 1.18012 1.19431 1.20065 1.21181 1.23366 1.24946 1.26281 1.27804 1.29520 1.33185 1.36344 1.37999 1.43435 1.46146 1.48290 1.49151 1.68913 22.25266 22.40400 22.44801 22.47565 22.52733 22.56744 22.57464 22.59628 22.60418 22.62865 22.64328 22.67888 22.68821 22.70908 22.72598 22.77189 22.77889 22.78980 22.79169 22.80967 31.49054 41.53997</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C 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="37">-0.252850 -0.441463 0.039030 0.255994 0.530074 0.214134 0.163497 0.286845 0.398766 -0.698048 -0.491678 -0.488432 -0.420819 -0.362477 -0.404321 -0.441944 -0.267960 -0.282389 -0.260111 -0.255335 0.213612 -0.803483 0.317725 0.254609 0.239070 0.280472 0.190460 0.270380 0.240573 0.309994 0.233041 0.230900 0.227654 0.229751 0.237583 0.270067 0.237081</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C C C 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="22">-0.252850 -0.131469 0.039030 0.255994 0.530074 0.214134 0.163497 0.286845 0.398766 -0.380323 -0.237069 -0.249362 -0.140347 -0.172017 -0.133941 -0.201371 -0.034919 -0.051489 -0.032457 -0.025584 0.213612 -0.058752</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.67493686e-01 1.36119874e+00 2.44523890e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.88253232e+02 -1.43573207e+01 2.80320044e+02 3.45925861e+00 1.11468182e+01 9.99202334e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-76.3934 -3.3628 0.0001 0.0002 0.0007 1.5861 4.5968 38.3073 46.0595</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">-76.3924 38.3066 46.0387 75.4163 93.0810 108.2529 128.0982 175.5933 180.6459 215.5051 243.7162 277.8847 282.0717 321.3081 376.9875 389.1526 408.5238 438.9728 451.0488 481.7119 507.8394 527.9877 530.0838 539.6997 571.5646 577.3558 581.0272 609.7663 620.7371 648.1383 671.5581 679.4448 685.9869 744.0458 750.2106 760.3554 781.1308 799.0775 806.2486 829.2890 837.6027 858.3286 884.8011 920.7761 937.8806 942.1553 945.8053 963.9339 974.4682 980.2797 988.2440 999.2129 1015.5702 1030.6922 1038.1947 1066.6266 1075.0308 1116.0679 1138.6779 1166.6330 1175.4706 1187.9841 1207.0116 1227.7670 1233.9872 1237.8120 1266.6522 1288.0722 1311.7867 1363.7005 1371.6434 1375.8562 1394.1583 1395.0787 1417.3024 1424.7272 1439.6972 1442.1819 1451.6915 1468.9076 1472.5515 1504.3352 1521.0066 1536.4698 1567.8447 1608.0183 1610.4968 1613.6478 1630.9014 1638.3223 2987.2502 3072.0824 3110.9518 3120.9561 3124.7239 3133.0964 3136.3698 3136.6030 3149.0875 3155.2914 3158.6276 3170.5462 3179.5894 3183.5624 3550.5326</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">1.0616 4.1830 6.3130 4.0702 4.1350 4.7931 4.2056 4.3681 4.2972 4.3027 5.8917 4.5880 5.3325 4.7099 4.8307 4.9342 3.2398 4.0222 4.1839 3.6829 6.1916 5.3105 3.9327 4.5402 3.1165 3.1355 3.5911 1.5677 5.4034 2.9184 5.7666 5.6684 3.3494 4.4688 1.6604 1.3737 2.8316 2.6403 4.5763 4.0761 1.6047 1.7667 1.5064 4.9979 1.9665 2.6440 1.4252 1.3961 1.9846 1.3556 1.4320 1.7810 2.1960 1.6578 2.3466 2.1470 3.3528 2.3645 1.7706 1.2777 1.1179 1.1063 1.4343 1.9860 2.4448 1.7911 1.7699 2.8641 1.7880 4.4770 2.5184 1.2506 3.4064 4.7368 3.1599 3.1813 2.4129 1.9089 1.5157 1.0484 2.1902 3.3693 2.8985 3.1995 7.7423 6.2278 6.5272 5.7856 7.6353 4.2124 1.0383 1.0984 1.0863 1.0865 1.0863 1.0896 1.0967 1.0897 1.0987 1.0955 1.0969 1.0977 1.0927 1.0944 1.0754</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0037 0.0036 0.0079 0.0136 0.0211 0.0331 0.0407 0.0794 0.0826 0.1177 0.2062 0.2087 0.2500 0.2865 0.4045 0.4403 0.3186 0.4567 0.5015 0.5035 0.9408 0.8722 0.6511 0.7792 0.5999 0.6158 0.7143 0.3434 1.2267 0.7223 1.5323 1.5418 0.9286 1.4576 0.5506 0.4679 1.0180 0.9933 1.7527 1.6516 0.6633 0.7669 0.6948 2.4966 1.0191 1.3828 0.7511 0.7643 1.1103 0.7675 0.8240 1.0477 1.3345 1.0377 1.4902 1.4391 2.2830 1.7353 1.3526 1.0246 0.9101 0.9199 1.2311 1.7638 2.1934 1.6169 1.6730 2.7997 1.8128 4.9054 2.7916 1.3948 3.9010 5.4317 3.7399 3.8047 2.9466 2.3393 1.8820 1.3328 2.7982 4.4924 3.9509 4.4503 11.2132 9.4879 9.9747 8.8759 11.9655 6.6617 5.4593 6.1075 6.1944 6.2354 6.2494 6.3016 6.3564 6.3167 6.4195 6.4263 6.4476 6.5013 6.5089 6.5354 7.9876</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0070 1.7153 8.8231 1.3943 0.5788 3.4788 1.1390 4.9931 0.5534 0.1853 1.2791 1.1359 2.6603 0.4362 0.1955 0.2841 5.6682 4.4792 6.0068 5.2969 9.0109 1.9127 3.6998 3.6246 0.9295 6.0564 0.9203 29.7187 7.7389 29.2959 0.7789 2.0664 30.8713 12.6638 25.5475 82.1197 21.2628 3.7813 1.7813 7.1790 34.1917 2.1065 4.8154 2.1956 16.6795 11.3432 22.7967 7.2574 30.9402 1.7347 0.7305 1.7068 4.8677 7.7562 7.6315 6.3850 4.3296 5.5448 4.6935 2.0134 1.7037 1.4570 7.5863 46.4527 56.7970 8.3810 15.8042 54.0317 25.8626 35.7988 36.7014 59.2614 61.0294 6.4691 9.7019 1.4747 28.8909 57.9008 71.0396 20.7091 198.4612 8.7346 180.8136 236.1772 3.3771 35.3938 17.6808 5.3803 39.1916 85.5056 8.6888 14.9702 24.9854 2.4144 3.1127 11.6730 13.8929 6.9270 25.2291 59.6919 13.7356 10.7841 5.5938 15.6749 18.6556</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 7 6 6 6 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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                        z3="-1.015608"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.915479"
                        y3="-2.26183"
                        z3="0.355366"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.964346"
                        y3="0.557016"
                        z3="-0.452011"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.197238"
                        y3="4.592459"
                        z3="0.617126"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.287803"
                        y3="4.430908"
                        z3="0.198175"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.946246"
                        y3="1.787101"
                        z3="-1.203897"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.203877"
                        y3="-0.263457"
                        z3="-0.448508"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.904525"
                        y3="-0.67333"
                        z3="-1.53805"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.372642"
                        y3="-2.061861"
                        z3="-0.5067"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.220381"
                        y3="-0.425821"
                        z3="0.207667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H15NO/c1-13(22)21-19-12-15-11-10-14-6-2-3-7-16(14)20(15)18-9-5-4-8-17(18)19/h2-12,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,17,16,15,14,13,12,11,10,21,9,5,6,7,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s7;s6;s5s8;s5;s9s11;s4;s7;s6;s9;s13;s14s17;s15;s16s19;s1s2;s21;s10;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
