<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="1.11899"
                        y3="0.77408"
                        z3="2.03041"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.67656"
                        y3="0.40868"
                        z3="-0.04998"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66742"
                        y3="0.58555"
                        z3="-0.24811"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-7.10518"
                        y3="-0.37665"
                        z3="1.36823"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.6434"
                        y3="-0.13709"
                        z3="1.82519"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-7.09539"
                        y3="-0.48508"
                        z3="-0.17864"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.83344"
                        y3="-0.11222"
                        z3="0.56001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.65764"
                        y3="-0.3097"
                        z3="-0.57646"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.4671"
                        y3="0.07176"
                        z3="0.42461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.1090"
                        y3="-0.32248"
                        z3="-1.85104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90615"
                        y3="0.05913"
                        z3="-0.87208"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.72493"
                        y3="-0.13649"
                        z3="-1.99472"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.45701"
                        y3="0.24975"
                        z3="-1.08532"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.74553"
                        y3="-0.19972"
                        z3="0.15264"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.09798"
                        y3="0.00935"
                        z3="-0.22847"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.94118"
                        y3="0.94493"
                        z3="0.46299"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.24069"
                        y3="-1.53816"
                        z3="0.21806"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.61835"
                        y3="1.34132"
                        z3="-0.27892"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.46565"
                        y3="2.2158"
                        z3="0.41498"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.51178"
                        y3="0.76223"
                        z3="0.89203"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.91628"
                        y3="-1.12065"
                        z3="-0.55072"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.82357"
                        y3="2.41492"
                        z3="0.03777"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.0494"
                        y3="-2.6017"
                        z3="-0.09349"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.40405"
                        y3="-2.39148"
                        z3="-0.48658"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.75622"
                        y3="0.44926"
                        z3="1.69683"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.50887"
                        y3="-1.29652"
                        z3="1.82078"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.29659"
                        y3="-0.93494"
                        z3="2.5064"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.5441"
                        y3="0.81197"
                        z3="2.38227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.73592"
                        y3="0.28747"
                        z3="-0.64013"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.48838"
                        y3="-1.46067"
                        z3="-0.51605"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.82646"
                        y3="0.22419"
                        z3="1.29553"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.73293"
                        y3="-0.47313"
                        z3="-2.7279"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.29285"
                        y3="-0.14623"
                        z3="-2.99315"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.13532"
                        y3="0.2427"
                        z3="-2.13747"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.20854"
                        y3="-1.70157"
                        z3="0.53272"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.65947"
                        y3="1.4846"
                        z3="-0.56972"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.85544"
                        y3="3.08483"
                        z3="0.66864"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.95143"
                        y3="-0.94867"
                        z3="-0.84358"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.21523"
                        y3="3.43126"
                        z3="0.00972"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.08021"
                        y3="0.58562"
                        z3="-1.18954"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.67187"
                        y3="-3.62295"
                        z3="-0.04127"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.01956"
                        y3="-3.25699"
                        z3="-0.72846"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C21H18N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</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/C21H18N2O/c24-21(20-10-4-7-17-5-1-2-9-19(17)20)23-22-14-15-11-12-16-6-3-8-18(16)13-15/h1-2,4-5,7,9-14,23H,3,6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,4,22,21,6,18,5,17,19,12,10,9,13,11,8,15,7,14,16,20,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s14;s14;s14;s15;s16;s1s3s16;s15;s18s19;s17;s21s23;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s17;s18;s19;s21;s22;s3;s23;s24;/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-17505.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=000271944.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 14 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 2 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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="45">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 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">20 3 13 20 40 5 6 25 26 7 27 28 8 29 30 8 9 10 11 31 12 32 12 13 33 34 15 16 17 18 21 19 20 23 35 22 36 22 37 24 38 39 24 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2043 1.37 1.3062 1.4297 1.028 1.5502 1.5507 1.1018 1.1018 1.5024 1.1049 1.1049 1.502 1.1046 1.1046 1.4177 1.3853 1.3877 1.4129 1.0919 1.4039 1.0867 1.4032 1.4771 1.088 1.1002 1.4206 1.433 1.432 1.4309 1.4319 1.3757 1.5035 1.3719 1.0913 1.3728 1.0904 1.4233 1.0917 1.3717 1.0894 1.0896 1.4261 1.0901 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">3 2 2 20 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 2 2 11 15 15 16 14 14 18 14 14 19 14 14 23 15 15 22 16 16 22 1 1 3 15 15 24 18 18 19 17 17 24 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 20 40 40 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 9 9 7 10 10 11 31 31 12 32 32 12 13 13 11 33 33 11 34 34 16 17 17 18 21 21 19 20 20 23 35 35 22 36 36 22 37 37 3 16 16 24 38 38 19 39 39 24 41 41 23 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">119.1578 118.6855 121.7634 119.5488 107.3921 110.6982 110.6987 110.7107 110.7115 106.6682 105.2293 111.4767 111.4751 111.2169 111.2166 106.3302 105.1934 111.3583 111.3598 111.2694 111.2712 106.4871 111.0591 128.0407 120.9003 111.1262 128.3611 120.5126 118.6926 121.2842 120.0233 118.8524 121.0257 120.1219 120.2543 121.3892 118.3565 120.7878 118.9653 120.2469 119.1728 125.7358 115.0915 118.3543 119.0422 122.6029 119.5168 119.2288 121.254 121.0888 119.8917 118.9901 120.4232 119.1139 120.4571 120.6177 118.6164 120.7654 120.1462 120.9415 118.9115 124.222 125.3528 110.4215 120.4778 118.615 120.9068 120.2695 121.0276 118.7026 120.5475 120.7469 118.705 120.277 120.9824 118.74</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">13 13 3 3 2 2 40 40 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 27 27 28 28 4 4 29 29 30 30 5 5 9 9 5 5 8 8 6 6 7 7 7 7 31 31 8 8 32 32 9 9 13 13 9 9 12 12 16 16 17 17 15 15 17 17 15 15 16 16 14 14 21 21 14 14 18 18 14 14 20 20 14 14 19 19 14 14 35 35 15 15 36 36 16 16 37 37 15 15 38 38 17 17 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 3 13 13 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">20 40 11 34 1 16 1 16 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 31 11 31 12 32 12 32 12 13 12 13 11 33 11 33 10 33 10 33 2 34 2 34 18 21 18 21 19 20 19 20 23 35 23 35 22 36 22 36 24 38 24 38 22 37 22 37 1 3 1 3 24 41 24 41 19 39 19 39 18 39 18 39 23 42 23 42 21 42 21 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">179.83 -0.7271 -179.9954 0.0183 -0.4281 -179.7622 -179.8836 0.7822 -0.0031 -120.6781 120.6708 -120.9678 118.3572 -0.294 120.963 0.288 -118.3632 0.0037 -120.6475 120.658 120.9606 0.3093 -118.3852 -120.9543 118.3945 -0.3 0.0012 179.9985 120.8468 -59.156 -120.8423 59.1549 -0.0031 -179.9994 120.7066 -59.2898 -120.7155 59.2881 0.0012 179.9979 -179.9963 0.0004 -179.9987 0.0142 -0.0017 -179.9888 179.9922 -0.0033 -0.0038 -179.9993 0.0064 179.9806 179.9938 -0.0321 0.0086 179.9967 -179.9958 -0.0077 -0.01 -179.998 -179.985 0.0271 1.27 -178.7423 -178.7554 1.2323 0.6017 -179.6137 -179.1234 0.6612 -0.9932 -179.0014 178.7215 0.7133 -0.5193 178.6147 179.7679 -1.0981 0.0358 179.7745 -179.7442 -0.0056 -0.3117 179.8829 179.469 -0.3364 0.7323 -178.9314 178.7581 -0.9055 98.7275 -81.9475 -79.3225 100.0025 0.0171 179.7301 -179.1052 0.6078 -0.3161 179.4801 179.9509 -0.2529 -0.0672 -179.8681 179.6033 -0.1976 -0.1936 -179.9064 179.6073 -0.1055 0.3458 -179.935 -179.3729 0.3462</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 16290 NPrTT= 83994 LenC2= 12602 LenP2D= 39310.</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= 276 RedAO= T EigKep= 4.23D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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 12 out of a maximum of 245</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="120">0.00237 0.00538 0.01014 0.01060 0.01324 0.01348 0.01466 0.01570 0.01622 0.01698 0.01712 0.01725 0.01729 0.01824 0.01940 0.01974 0.01989 0.02006 0.02042 0.02046 0.02092 0.02097 0.02113 0.02135 0.02147 0.02153 0.02158 0.02242 0.02275 0.02557 0.02744 0.03074 0.03252 0.04057 0.04692 0.05062 0.05092 0.05768 0.05796 0.07399 0.07508 0.08412 0.08434 0.09673 0.11223 0.14617 0.15194 0.15944 0.15996 0.15997 0.15999 0.16000 0.16001 0.16008 0.16015 0.16022 0.16056 0.20464 0.21935 0.22006 0.22081 0.22119 0.22381 0.22531 0.22745 0.23526 0.23631 0.24100 0.24424 0.24704 0.24739 0.24962 0.25284 0.26887 0.27155 0.27314 0.28834 0.30903 0.31982 0.33029 0.33137 0.33164 0.33182 0.33201 0.33477 0.33485 0.33713 0.34122 0.34605 0.34633 0.34746 0.34778 0.34816 0.34869 0.34890 0.34941 0.35107 0.35308 0.36306 0.38071 0.38803 0.38883 0.39788 0.40982 0.41155 0.41312 0.42463 0.43048 0.43886 0.44578 0.45615 0.46692 0.48299 0.48471 0.48839 0.49305 0.50366 0.53535 0.65707 0.86947</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79434166D-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">0.00188731 0.00000203 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000104 0.00000043 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">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 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="235">2.38040 2.61549 2.49188 2.66329 1.95136 2.96481 2.96523 2.08568 2.08575 2.87448 2.09086 2.09092 2.87199 2.09217 2.09209 2.68672 2.65398 2.66731 2.69474 2.06972 2.66803 2.07152 2.69122 2.77113 2.07425 2.09891 2.74634 2.73650 2.71951 2.70834 2.71126 2.65174 2.85814 2.64058 2.06866 2.63800 2.07214 2.69338 2.06888 2.63661 2.07230 2.06903 2.70205 2.07032 2.06967 2.03966 2.11445 2.10481 2.06270 1.87192 1.93256 1.93179 1.93184 1.93131 1.86530 1.83458 1.94937 1.94885 1.93938 1.93823 1.85545 1.83292 1.94847 1.94882 1.94019 1.94040 1.85514 1.94041 2.23537 2.10740 1.94490 2.24060 2.09768 2.08476 2.12855 2.06987 2.08241 2.10462 2.09615 2.08554 2.12195 2.07569 2.10857 2.09200 2.08261 2.11832 2.13077 2.03409 2.06540 2.05826 2.15862 2.08869 2.08515 2.10911 2.09335 2.16909 2.02072 2.11393 2.08701 2.08126 2.10647 2.07323 2.10336 2.11577 2.06637 2.10100 2.15390 2.14495 1.98198 2.11237 2.06919 2.10154 2.09435 2.10255 2.08621 2.10567 2.09031 2.08709 2.08955 2.10198 2.09142 3.08242 -0.00514 3.13326 -0.01057 -0.08178 3.13165 3.00704 -0.06271 -0.00939 -2.11429 2.09384 -2.11887 2.05941 -0.01564 2.09901 -0.00589 -2.08095 0.00872 -2.09563 2.11352 2.11866 0.01431 -2.05972 -2.09998 2.07886 0.00482 0.00670 -3.13652 2.11817 -1.02505 -2.10352 1.03644 -0.00482 3.13816 2.10499 -1.03522 -2.11517 1.02780 -0.00121 3.13912 -3.14131 -0.00097 -3.13969 0.00083 0.00014 3.14066 3.14074 -0.00068 0.00064 -3.14078 0.00101 -3.14065 -3.13955 0.00198 0.00052 -3.14120 -3.14124 0.00022 -0.00135 3.14037 3.14031 -0.00115 0.00921 -3.13026 -3.13245 0.01126 0.03343 -3.13095 -3.06405 0.05475 -0.07228 3.07793 3.02247 -0.11050 -0.04504 3.04838 -3.13997 -0.04656 0.02040 -3.13848 -3.09809 0.02622 -0.02342 3.13230 3.09511 -0.03236 0.05867 -3.09320 -3.09083 0.04048 2.40638 -0.80663 -0.72692 2.34326 0.00303 3.12810 -3.09054 0.03453 -0.03606 3.11867 3.12312 -0.00533 -0.00379 3.12479 -3.13490 -0.00633 -0.01946 -3.13785 3.10775 -0.01064 0.03013 -3.13452 -3.09497 0.02356</array>
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                     </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">0.000097 0.000016 0.009286 0.001888</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">-4.670584e-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="45">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 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">20 3 13 20 40 5 6 25 26 7 27 28 8 29 30 8 9 10 11 31 12 32 12 13 33 34 15 16 17 18 21 19 20 23 35 22 36 22 37 24 38 39 24 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2597 1.3841 1.3186 1.4094 1.0326 1.5689 1.5691 1.1037 1.1037 1.5211 1.1064 1.1065 1.5198 1.1071 1.1071 1.4217 1.4044 1.4115 1.426 1.0952 1.4119 1.0962 1.4241 1.4664 1.0976 1.1107 1.4533 1.4481 1.4391 1.4332 1.4347 1.4032 1.5125 1.3973 1.0947 1.396 1.0965 1.4253 1.0948 1.3952 1.0966 1.0949 1.4299 1.0956 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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|-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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">3 2 2 20 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 2 2 11 15 15 16 14 14 18 14 14 19 14 14 23 15 15 22 16 16 22 1 1 3 15 15 24 18 18 19 17 17 24 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 20 40 40 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 9 9 7 10 10 11 31 31 12 32 32 12 13 13 11 33 33 11 34 34 16 17 17 18 21 21 19 20 20 23 35 35 22 36 36 22 37 37 3 16 16 24 38 38 19 39 39 24 41 41 23 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">116.8641 121.1491 120.5968 118.1842 107.2529 110.7274 110.6835 110.6861 110.6561 106.8738 105.1137 111.6905 111.6611 111.1186 111.0524 106.3093 105.0186 111.6389 111.6593 111.1645 111.1769 106.2915 111.1771 128.0775 120.7453 111.4348 128.3768 120.1884 119.4479 121.9571 118.5949 119.3134 120.586 120.1007 119.4926 121.5789 118.9285 120.8123 119.8628 119.3248 121.371 122.0841 116.5447 118.3384 117.9296 123.6799 119.6732 119.4703 120.8433 119.9399 124.2797 115.7788 121.119 119.577 119.2472 120.6918 118.7874 120.5134 121.2245 118.3945 120.3784 123.4095 122.8965 113.5593 121.0298 118.5557 120.4096 119.9971 120.4674 119.5312 120.6459 119.7659 119.5815 119.7227 120.4347 119.8293</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">13 13 3 3 2 2 40 40 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 27 27 28 28 4 4 29 29 30 30 5 5 9 9 5 5 8 8 6 6 7 7 7 7 31 31 8 8 32 32 9 9 13 13 9 9 12 12 16 16 17 17 15 15 17 17 15 15 16 16 14 14 21 21 14 14 18 18 14 14 20 20 14 14 19 19 14 14 35 35 15 15 36 36 16 16 37 37 15 15 38 38 17 17 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">3 3 13 13 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">20 40 11 34 1 16 1 16 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 31 11 31 12 32 12 32 12 13 12 13 11 33 11 33 10 33 10 33 2 34 2 34 18 21 18 21 19 20 19 20 23 35 23 35 22 36 22 36 24 38 24 38 22 37 22 37 1 3 1 3 24 41 24 41 19 39 19 39 18 39 18 39 23 42 23 42 21 42 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">176.6096 -0.2944 179.5224 -0.6059 -4.6857 179.4303 172.2909 -3.5931 -0.5378 -121.1398 119.9683 -121.4024 117.9956 -0.8963 120.2644 -0.3377 -119.2296 0.4995 -120.0707 121.0959 121.3902 0.8199 -118.0135 -120.32 119.1098 0.2763 0.384 -179.7094 121.3623 -58.7312 -120.5228 59.3837 -0.2761 179.8032 120.6069 -59.3138 -121.1905 58.8888 -0.0695 179.8586 -179.9839 -0.0558 -179.8909 0.0477 0.0078 179.9463 179.9513 -0.0389 0.0367 -179.9535 0.0579 -179.946 -179.8827 0.1133 0.0297 -179.9777 -179.98 0.0125 -0.0773 179.9301 179.9265 -0.0661 0.5278 -179.3507 -179.476 0.6454 1.9153 -179.3904 -175.5573 3.1371 -4.1415 176.3522 173.1749 -6.3314 -2.5805 174.6592 -179.9071 -2.6674 1.1686 -179.8219 -177.5074 1.5021 -1.3417 179.4674 177.337 -1.8539 3.3614 -177.2274 -177.0916 2.3196 137.8756 -46.2164 -41.6493 134.2587 0.1736 179.227 -177.0751 1.9784 -2.066 178.6869 178.9416 -0.3055 -0.217 179.0372 -179.6166 -0.3624 -1.1147 -179.7854 178.0612 -0.6094 1.7263 -179.5949 -177.3289</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="1.118991"
                                 y3="0.774076"
                                 z3="2.030406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.676558"
                                 y3="0.40868"
                                 z3="-0.049983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.667418"
                                 y3="0.585545"
                                 z3="-0.248113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-7.105176"
                                 y3="-0.376647"
                                 z3="1.368227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.643397"
                                 y3="-0.137088"
                                 z3="1.825189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-7.095386"
                                 y3="-0.485076"
                                 z3="-0.178641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.833444"
                                 y3="-0.112223"
                                 z3="0.560013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.657636"
                                 y3="-0.3097"
                                 z3="-0.576461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.467099"
                                 y3="0.071761"
                                 z3="0.424606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.109005"
                                 y3="-0.322476"
                                 z3="-1.851043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.90615"
                                 y3="0.059133"
                                 z3="-0.872083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.72493"
                                 y3="-0.136493"
                                 z3="-1.994723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.457007"
                                 y3="0.249753"
                                 z3="-1.085321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.745533"
                                 y3="-0.199721"
                                 z3="0.152644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.097981"
                                 y3="0.009352"
                                 z3="-0.228467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.94118"
                                 y3="0.944926"
                                 z3="0.462993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.240687"
                                 y3="-1.538163"
                                 z3="0.218055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.618348"
                                 y3="1.341315"
                                 z3="-0.278917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.465648"
                                 y3="2.2158"
                                 z3="0.414982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.511784"
                                 y3="0.762227"
                                 z3="0.892025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.916283"
                                 y3="-1.120646"
                                 z3="-0.550717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.823574"
                                 y3="2.414918"
                                 z3="0.037772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.049398"
                                 y3="-2.6017"
                                 z3="-0.093491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.404054"
                                 y3="-2.391475"
                                 z3="-0.486583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.756221"
                                 y3="0.44926"
                                 z3="1.696829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.508874"
                                 y3="-1.296522"
                                 z3="1.820778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.296591"
                                 y3="-0.934943"
                                 z3="2.506397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.544103"
                                 y3="0.811965"
                                 z3="2.382271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.735921"
                                 y3="0.287474"
                                 z3="-0.640128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.48838"
                                 y3="-1.460665"
                                 z3="-0.516046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.826458"
                                 y3="0.224191"
                                 z3="1.295532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.73293"
                                 y3="-0.473132"
                                 z3="-2.727901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.292852"
                                 y3="-0.146228"
                                 z3="-2.99315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.135324"
                                 y3="0.242696"
                                 z3="-2.137465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.208544"
                                 y3="-1.701574"
                                 z3="0.53272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.659467"
                                 y3="1.484599"
                                 z3="-0.569717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.855442"
                                 y3="3.08483"
                                 z3="0.668643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.951431"
                                 y3="-0.94867"
                                 z3="-0.843584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.215235"
                                 y3="3.431262"
                                 z3="0.009721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.080214"
                                 y3="0.585623"
                                 z3="-1.189541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.671866"
                                 y3="-3.622952"
                                 z3="-0.04127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.019564"
                                 y3="-3.256991"
                                 z3="-0.728459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C21H18N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O/c24-21(20-10-4-7-17-5-1-2-9-19(17)20)23-22-14-15-11-12-16-6-3-8-18(16)13-15/h1-2,4-5,7,9-14,23H,3,6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,4,22,21,6,18,5,17,19,12,10,9,13,11,8,15,7,14,16,20,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s14;s14;s14;s15;s16;s1s3s16;s15;s18s19;s17;s21s23;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s17;s18;s19;s21;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.772279 0.000000 2.330474 1.369967 0.000000 8.330640 6.629871 7.996974 0.000000 6.826582 5.337005 6.681853 1.550161 0.000000 8.598915 6.482029 7.836592 1.550694 2.498940 0.000000 6.195084 4.233573 5.603519 2.425674 1.502436 2.408529 0.000000 7.341185 5.060078 6.396529 2.425214 2.407887 1.502046 1.417696 0.000000 4.909589 2.850591 4.220279 3.785115 2.596444 3.720006 1.385310 2.438463 0.000000 7.419974 4.839937 6.063081 3.788315 3.719493 2.601745 2.435843 1.387703 2.833700 0.000000 5.013716 2.401898 3.665629 4.779196 3.847896 4.280972 2.407223 2.791792 1.412878 2.440606 0.000000 6.363519 3.656747 4.781705 4.774219 4.274605 3.844429 2.784972 2.403502 2.441925 1.403886 1.403207 0.000000 4.076571 1.306248 2.307998 6.189837 5.113372 5.757895 3.773391 4.268162 2.520324 3.775032 1.477099 2.473797 0.000000 3.372387 4.468344 3.201881 10.920020 9.536946 10.849733 8.589089 9.432035 7.222861 9.079244 6.735129 7.773223 5.366657 0.000000 4.638930 5.791081 4.467916 12.313223 10.936917 12.203489 9.963417 10.765974 8.590168 10.340475 8.030120 8.999149 6.615124 1.420589 0.000000 2.409636 3.693065 2.409319 10.173263 8.759069 10.158211 7.846767 8.751811 6.467606 8.471514 6.062864 7.186575 4.714296 1.433010 2.450552 0.000000 3.623901 4.382562 3.368852 10.474201 9.136347 10.397152 8.206207 9.017790 6.901370 8.687716 6.443862 7.441833 5.192664 1.431983 2.458399 2.513052 0.000000 5.089101 6.367736 5.008377 12.944209 11.551616 12.844641 10.585676 11.400096 9.200655 10.968860 8.640770 9.613779 7.204335 2.463427 1.430892 2.806204 3.767180 0.000000 3.192955 4.543099 3.305680 10.925739 9.513121 10.917076 8.620653 9.518163 7.256719 9.225096 6.848909 7.940049 5.508973 2.445792 2.819034 1.375679 3.765850 2.424941 0.000000 1.204300 2.408571 1.429715 8.704930 7.271601 8.762732 6.413799 7.396355 5.048217 7.248162 4.808800 6.046833 3.603644 2.541980 3.831858 1.503536 2.955526 4.309329 2.481538 0.000000 5.767684 6.786393 5.527499 13.183106 11.842234 13.032495 10.853906 11.602323 9.508993 11.130359 8.906766 9.798301 7.518590 2.460686 1.431907 3.761042 2.814986 2.494773 4.250889 5.002632 0.000000 4.515184 5.855266 4.549942 12.323069 10.920855 12.268594 9.995858 10.846962 8.624111 10.474592 8.131801 9.149735 6.737579 2.830496 2.435761 2.425922 4.262028 1.372800 1.423341 3.798564 3.747072 0.000000 4.949150 5.603476 4.649756 11.467868 10.183610 11.344318 9.248213 9.985641 7.994595 9.600010 7.487716 8.374491 6.279730 2.433602 2.816973 3.757177 1.371928 4.247747 4.879305 4.327439 2.426486 5.077700 0.000000 5.892174 6.708601 5.599575 12.805494 11.509680 12.647734 10.540243 11.256236 9.251765 10.801246 8.672576 9.523538 7.376227 2.821895 2.433983 4.254294 2.429982 3.744699 5.079096 5.195783 1.371677 4.869632 1.426117 0.000000 8.887416 7.292093 8.646333 1.101799 2.196430 2.197060 3.185944 3.185581 4.489724 4.493409 5.502245 5.497451 6.889141 11.623082 13.005030 10.779723 11.272471 13.549112 11.432154 9.308146 13.944656 12.840075 12.324214 13.639278 0.000000 8.875324 7.286151 8.641426 1.101791 2.196431 2.197065 3.185909 3.185538 4.489704 4.493374 5.502215 5.497449 6.889229 11.430106 12.838906 10.773639 10.871070 13.553260 11.608307 9.299102 13.634140 13.001660 11.788196 13.163075 1.767569 0.000000 6.656351 5.448404 6.743042 2.208643 1.104940 3.263047 2.163281 3.166275 2.948618 4.404269 4.256351 4.834017 5.389466 9.372338 10.789731 8.693117 8.859204 11.492398 9.543481 7.200038 11.623639 10.942277 9.843018 11.206392 2.936188 2.344144 0.000000 6.672486 5.456326 6.749310 2.208627 1.104944 3.262984 2.163281 3.166247 2.948610 4.404227 4.256333 4.833947 5.389307 9.606877 10.986997 8.700651 9.347699 11.487491 9.328268 7.211716 11.986570 10.749645 10.479397 11.762419 2.344110 2.936208 1.768716 0.000000 9.261641 7.085024 8.417757 2.207348 3.261395 1.104576 3.166144 2.163317 4.404887 2.956187 4.840726 4.254730 6.294790 11.519099 12.843514 10.754051 11.160437 13.400655 11.415202 9.385783 13.724922 12.756429 12.146600 13.411163 2.342638 2.935413 4.164763 3.770153 0.000000 9.250152 7.079024 8.412836 2.207357 3.261472 1.104563 3.166210 2.163329 4.404981 2.956200 4.840804 4.254818 6.295003 11.324219 12.675178 10.748075 10.754431 13.404986 11.591977 9.376933 13.409020 12.919407 11.601760 12.926025 2.935365 2.342671 3.770343 4.164769 1.769933 0.000000 4.050800 2.542935 3.836742 4.321310 2.888980 4.571651 2.163829 3.435836 1.091864 3.925532 2.175350 3.429741 2.746727 6.684083 8.072513 5.871816 6.409142 8.662656 6.658263 4.390062 9.036191 8.056316 7.562568 8.818105 4.951188 4.951108 2.985187 2.985310 5.277652 5.277696 0.000000 8.434799 5.789278 6.945113 4.320953 4.566352 2.890529 3.427785 2.158952 3.920357 1.086674 3.423164 2.164010 4.637257 9.910275 11.126032 9.350555 9.504670 11.753351 10.085728 8.192427 11.868596 11.288470 10.352046 11.521109 4.952045 4.952013 5.272716 5.272664 2.991536 2.991509 5.012170 0.000000 6.748884 3.976827 4.873855 5.797285 5.361113 4.742947 3.872925 3.385161 3.429131 2.152646 2.165788 1.087953 2.677114 7.709588 8.835935 7.211012 7.411913 9.433416 7.929178 6.245350 9.577220 9.034508 8.267164 9.325245 6.501705 6.501686 5.906103 5.906049 5.046352 5.046409 4.329841 2.476127 0.000000 4.768170 2.143735 2.633833 6.950726 6.014115 6.315773 4.591127 4.815930 3.468516 4.023878 2.184196 2.621110 1.100244 5.409538 6.523252 4.886041 5.279148 7.090363 5.619348 4.056464 7.355381 6.705123 6.256977 7.240700 7.653807 7.658918 6.345741 6.339512 6.768449 6.774346 3.826976 4.690310 2.353378 0.000000 3.091768 3.621675 2.866301 9.444516 8.109936 9.410049 7.219167 8.065010 5.947212 7.818616 5.588708 6.636532 4.456680 2.182282 3.443185 2.746922 1.091346 4.641626 4.115822 2.585515 3.906231 4.901924 2.142688 3.424358 10.260496 9.810778 7.798088 8.357168 10.209029 9.756448 5.444419 8.672239 6.716861 4.700162 0.000000 6.161360 7.432697 6.067650 14.024452 12.638271 13.900667 11.658179 12.447111 10.272883 11.975151 9.675971 10.606332 8.226047 3.442347 2.175096 3.896588 4.630954 1.090424 3.421223 5.399736 2.709241 2.145936 4.872073 4.075159 14.629464 14.635265 12.580301 12.573535 14.445250 14.451264 9.749387 12.730356 10.372139 8.047293 5.583707 0.000000 3.195191 4.489234 3.445913 10.568120 9.162348 10.605711 8.327780 9.249087 7.008043 9.021694 6.687647 7.795623 5.450804 3.441917 3.910544 2.151472 4.660848 3.401671 1.091746 2.692545 5.342435 2.172631 5.860290 6.149788 10.982294 11.311176 9.273163 8.868754 11.032455 11.360443 6.392201 9.897259 7.851750 5.646077 4.831834 4.308698 0.000000 6.726442 7.788351 6.495939 14.241050 12.900027 14.070186 11.897605 12.628072 10.544921 12.118631 9.909005 10.768911 8.496851 3.439648 2.175190 4.623306 3.904382 2.709242 4.873248 5.960643 1.089439 4.076553 3.423002 2.145580 14.990762 14.707829 12.697898 13.024759 14.740684 14.452597 10.077625 12.832373 10.498089 8.275813 4.995603 2.465977 5.944163 0.000000 5.284224 6.622144 5.370961 12.966813 11.573199 12.919929 10.669351 11.513372 9.318868 11.141944 8.837744 9.832254 7.472612 3.919756 3.432193 3.399801 5.351395 2.147950 2.168557 4.649490 4.639550 1.089560 6.145442 5.846900 13.416309 13.694335 11.653138 11.324887 13.343094 13.623113 8.752568 11.941574 9.705834 7.423406 5.971576 2.492198 2.474433 4.788143 0.000000 3.225690 2.101464 1.027953 8.629528 7.403908 8.307151 6.206390 6.824668 4.852585 6.290363 4.033493 4.925361 2.561476 3.085798 4.171115 2.514590 3.340574 4.689879 3.304885 2.133157 5.167883 4.343427 4.491816 5.296495 9.296898 9.293919 7.525671 7.529319 8.838268 8.835253 4.644169 7.064449 4.786681 2.434085 3.077431 5.685104 3.584734 6.078234 5.160842 0.000000 5.490252 5.929833 5.175030 11.343272 10.119735 11.216009 9.221012 9.914821 8.051880 9.553644 7.584082 8.407376 6.511008 3.429510 3.906722 4.653353 2.144647 5.337529 5.860181 4.976624 3.399776 6.147239 1.090052 2.171478 12.255818 11.571018 9.703052 10.510762 12.074256 11.377697 7.669144 10.275677 8.325173 6.515086 2.482432 5.940715 6.794473 4.307092 7.221255 5.074179 0.000000 6.919281 7.663910 6.606155 13.599679 12.340161 13.415950 11.372665 12.044361 10.119631 11.563590 9.522903 10.310000 8.265816 3.910813 3.430496 5.343418 3.401825 4.637616 6.146656 6.253012 2.146213 5.847055 2.171208 1.089254 14.470334 13.905419 11.996315 12.647191 14.205084 13.628516 9.719428 12.242089 10.076049 8.088605 4.305086 4.787207 7.223729 2.491982 6.776768 6.274987 2.473427 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6618754 0.0793313 0.0771243</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-9.92490 -9.92169 -9.92040 -9.91431 -9.91213 -9.91167 -9.91079 -9.91052 -9.91021 -9.90998 -9.90923 -9.90216 -9.90127 -9.90015 -9.89802 -9.89416 -9.89177 -9.89113 -9.89098 -0.98957 -0.93198 -0.81370 -0.79864 -0.77942 -0.76064 -0.73716 -0.71650 -0.68769 -0.68399 -0.67074 -0.65766 -0.62896 -0.60028 -0.57496 -0.56551 -0.56381 -0.54729 -0.53873 -0.51941 -0.50789 -0.48503 -0.47522 -0.46677 -0.45641 -0.44696 -0.42541 -0.42205 -0.41344 -0.40343 -0.39471 -0.39228 -0.38761 -0.37970 -0.37196 -0.36940 -0.36387 -0.36303 -0.35894 -0.35539 -0.34115 -0.33668 -0.32018 -0.30736 -0.30597 -0.30562 -0.30382 -0.30298 -0.30223 -0.28727 -0.28619 -0.26660 -0.24063 -0.23267 -0.23184 -0.21716 -0.21577 -0.20318 -0.18819</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.07864 -0.07381 -0.04723 -0.03119 -0.02148 -0.01186 0.01412 0.04476 0.05313 0.08752 0.09271 0.09576 0.10234 0.10321 0.10855 0.11248 0.11727 0.12358 0.12849 0.13094 0.13430 0.13652 0.13997 0.14333 0.14954 0.15508 0.15911 0.16389 0.17936 0.19216 0.19735 0.20590 0.20745 0.21049 0.21919 0.22254 0.22990 0.23342 0.24136 0.24588 0.24663 0.25471 0.25610 0.25807 0.26340 0.26549 0.27457 0.27864 0.28092 0.29062 0.29326 0.29553 0.29703 0.31324 0.31520 0.32291 0.32673 0.32907 0.33122 0.33723 0.34197 0.34855 0.35227 0.35360 0.35717 0.36134 0.36590 0.37176 0.37834 0.38081 0.38327 0.38877 0.39175 0.39631 0.39800 0.40097 0.40343 0.40564 0.41875 0.42719 0.43151 0.43291 0.43439 0.43956 0.44452 0.45004 0.45677 0.45888 0.46795 0.47109 0.48428 0.48977 0.50025 0.50349 0.51305 0.51369 0.53404 0.53785 0.55332 0.56207 0.56639 0.56807 0.58619 0.59169 0.60234 0.61225 0.61324 0.62797 0.63974 0.65005 0.65989 0.66466 0.67585 0.69415 0.70141 0.70285 0.72793 0.73107 0.74928 0.76638 0.77522 0.78796 0.80012 0.81460 0.81886 0.84403 0.88110 0.90104 0.92667 0.93814 0.94262 0.95214 0.95584 0.96257 0.96525 0.97611 0.97943 0.98534 0.99654 1.00771 1.02436 1.02711 1.04150 1.05575 1.06164 1.08303 1.11057 1.12866 1.13553 1.14179 1.15798 1.16909 1.17338 1.17609 1.20494 1.21348 1.24088 1.24920 1.27376 1.28454 1.31476 1.33741 1.39651 1.44882 1.45080 1.48472 1.51633 1.53661 1.69989 22.27894 22.30459 22.46931 22.53094 22.54407 22.56108 22.56260 22.57978 22.59574 22.61171 22.62579 22.64718 22.67511 22.70094 22.70322 22.71268 22.71958 22.75956 22.77738 22.81046 22.82630 31.42425 31.54134 41.54919</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="276">1.13246 0.85919 0.97880 0.82680 1.29943 1.00843 1.09792 0.38753 0.34716 0.20737 1.15983 0.83015 0.89806 0.75925 0.85087 0.86730 1.17034 -0.05117 0.25781 0.18549 1.15926 0.83102 0.83766 0.72837 0.91197 1.17322 0.99194 0.10750 0.47853 0.18340 1.17429 0.81425 0.72418 0.61737 0.87795 0.92777 0.85565 0.12496 0.24381 0.09035 1.17423 0.81419 0.72343 0.64528 0.85798 0.92806 0.90352 0.11008 0.24376 0.15837 1.17424 0.81419 0.72361 0.64201 0.89030 0.92612 0.87151 0.13834 0.24497 0.12786 1.17439 0.81376 0.75872 0.39928 0.93446 0.76291 0.90007 -0.13712 0.20694 -0.08871 1.17440 0.81381 0.76102 0.38908 0.90098 0.76128 0.93170 -0.06759 0.19746 -0.12536 1.17431 0.81391 0.74807 0.58467 0.93877 0.76534 0.93666 0.14808 0.21391 0.21640 1.17433 0.81403 0.74945 0.53431 0.92496 0.77704 0.93943 0.11542 0.24008 0.13596 1.17435 0.81398 0.75934 0.38634 0.89716 0.78820 0.93225 -0.11451 0.19956 -0.31739 1.17435 0.81404 0.75080 0.54665 0.92560 0.77136 0.93232 0.11515 0.25518 0.13829 1.17435 0.81407 0.76454 0.52230 0.91422 0.78877 0.90634 0.08933 0.23831 0.20484 1.17431 0.81373 0.75315 0.46506 0.90983 0.92322 0.79181 -0.15357 -0.03386 0.18457 1.17432 0.81377 0.75578 0.42966 0.91009 0.92831 0.78384 -0.26788 -0.07394 0.16753 1.17427 0.81376 0.75345 0.40073 0.89859 0.93566 0.80177 -0.07785 -0.07261 0.19670 1.17434 0.81395 0.75282 0.54847 0.93766 0.91820 0.77767 0.19164 0.02010 0.22705 1.17436 0.81397 0.75419 0.54862 0.93246 0.92112 0.77412 0.19654 0.09054 0.23573 1.17436 0.81401 0.75265 0.55322 0.91288 0.94226 0.77349 0.11938 0.13235 0.23185 1.17445 0.81386 0.78727 0.26754 0.91256 0.75270 0.85577 0.13303 0.17419 0.05196 1.17435 0.81397 0.75378 0.53867 0.92627 0.92770 0.77493 0.18285 0.09456 0.23820 1.17437 0.81411 0.75441 0.51208 0.90519 0.94900 0.77196 0.00660 0.12952 0.21901 1.17438 0.81409 0.75456 0.52485 0.90463 0.94951 0.76845 0.00558 0.13777 0.22121 1.17438 0.81412 0.75464 0.52483 0.90812 0.94481 0.76998 0.04805 0.07890 0.22596 0.51752 0.25523 0.51752 0.25527 0.51302 0.25327 0.51302 0.25325 0.51319 0.25590 0.51320 0.25596 0.51201 0.19248 0.52057 0.23369 0.52038 0.25464 0.51698 0.26722 0.51719 0.22176 0.51822 0.23751 0.51641 0.22655 0.51881 0.23871 0.51829 0.24589 0.49238 0.20944 0.51816 0.24754 0.51880 0.24690</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1367 -0.4783 -4.1260</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1559</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.7827 -130.5770 -141.7597</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5505 -7.8565 -1.5685</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.2571 -4.5372 -15.7199 2.5505 -7.8565 -1.5685</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.7139 1.9591 -25.8125 60.5337 -6.2333 -21.2996 -37.5267 -4.3752 6.5491 0.4797</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14626.2990 -1201.8421 -1004.2644 -40.2681 -212.8958 -131.6944 -64.2902 84.5701 -98.8704 -2789.1307 -2936.2996 -422.1356 15.9176 -17.6347 -35.3643</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="1.136045"
                                 y3="1.551287"
                                 z3="2.08347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.649656"
                                 y3="0.394772"
                                 z3="0.22719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.716932"
                                 y3="0.487994"
                                 z3="0.028776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-7.286091"
                                 y3="-0.097803"
                                 z3="1.211012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.856912"
                                 y3="0.295747"
                                 z3="1.724869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-7.123194"
                                 y3="-0.628232"
                                 z3="-0.256734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.91879"
                                 y3="-0.022936"
                                 z3="0.570687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.633234"
                                 y3="-0.541791"
                                 z3="-0.543642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.524902"
                                 y3="0.140214"
                                 z3="0.51709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.945799"
                                 y3="-0.899642"
                                 z3="-1.723322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.822071"
                                 y3="-0.219663"
                                 z3="-0.670336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.544558"
                                 y3="-0.737427"
                                 z3="-1.783033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.367211"
                                 y3="-0.0699"
                                 z3="-0.77681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.715405"
                                 y3="-0.086977"
                                 z3="0.042834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.101811"
                                 y3="0.085487"
                                 z3="-0.357448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.022191"
                                 y3="1.043511"
                                 z3="0.624576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.126463"
                                 y3="-1.390944"
                                 z3="-0.111541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.754483"
                                 y3="1.341325"
                                 z3="-0.131785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.714534"
                                 y3="2.239308"
                                 z3="0.869138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.560855"
                                 y3="1.037985"
                                 z3="1.01446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.807931"
                                 y3="-1.014738"
                                 z3="-0.948523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.079971"
                                 y3="2.393198"
                                 z3="0.490566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.845985"
                                 y3="-2.445716"
                                 z3="-0.679241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.192992"
                                 y3="-2.255418"
                                 z3="-1.119546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.964276"
                                 y3="0.772527"
                                 z3="1.238023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.733197"
                                 y3="-0.872544"
                                 z3="1.857618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.578424"
                                 y3="-0.27135"
                                 z3="2.633188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.801625"
                                 y3="1.366555"
                                 z3="1.99797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.704856"
                                 y3="-0.021226"
                                 z3="-0.977115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.490469"
                                 y3="-1.667632"
                                 z3="-0.358703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.954933"
                                 y3="0.538736"
                                 z3="1.363189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.490222"
                                 y3="-1.299588"
                                 z3="-2.586632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.000935"
                                 y3="-1.012472"
                                 z3="-2.69608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.907234"
                                 y3="-0.365459"
                                 z3="-1.743612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.11381"
                                 y3="-1.574091"
                                 z3="0.261729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.799842"
                                 y3="1.456433"
                                 z3="-0.442183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.177714"
                                 y3="3.062318"
                                 z3="1.351916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.850764"
                                 y3="-0.865402"
                                 z3="-1.253084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.588783"
                                 y3="3.343901"
                                 z3="0.680436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.13878"
                                 y3="0.198369"
                                 z3="-0.868137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.380177"
                                 y3="-3.432736"
                                 z3="-0.774518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.742325"
                                 y3="-3.089681"
                                 z3="-1.568712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C21H18N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O/c24-21(20-10-4-7-17-5-1-2-9-19(17)20)23-22-14-15-11-12-16-6-3-8-18(16)13-15/h1-2,4-5,7,9-14,23H,3,6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,4,22,21,6,18,5,17,19,12,10,9,13,11,8,15,7,14,16,20,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s14;s14;s14;s15;s16;s1s3s16;s15;s18s19;s17;s21s23;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s17;s18;s19;s21;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.823478 0.000000 2.351173 1.384060 0.000000 8.626300 6.727020 8.111056 0.000000 7.113819 5.419258 6.791842 1.568911 0.000000 8.856742 6.571713 7.924333 1.569130 2.526649 0.000000 6.436437 4.303251 5.684723 2.453515 1.521108 2.431132 0.000000 7.556840 5.129072 6.458539 2.451097 2.428507 1.519793 1.421749 0.000000 5.115574 2.901013 4.283988 3.832066 2.630817 3.759923 1.404427 2.456695 0.000000 7.582054 4.892530 6.087849 3.837998 3.761529 2.639241 2.455976 1.411477 2.849508 0.000000 5.136769 2.429500 3.676150 4.845802 3.900374 4.340236 2.444396 2.832393 1.425995 2.466043 0.000000 6.488151 3.701800 4.790053 4.834511 4.326639 3.892062 2.817624 2.436581 2.461951 1.411863 1.424135 0.000000 4.132280 1.318644 2.303013 6.243826 5.152622 5.806337 3.798903 4.298371 2.524669 3.793501 1.466419 2.489762 0.000000 3.674398 4.395433 3.053135 11.063349 9.726509 10.856239 8.650553 9.378052 7.259379 8.876722 6.577600 7.514249 5.148310 0.000000 4.882003 5.789372 4.420220 12.488146 11.156786 12.246235 10.064076 10.754967 8.671100 10.187765 7.935926 8.801657 6.484463 1.453303 0.000000 2.437982 3.749832 2.444953 10.387838 8.978211 10.319896 8.012452 8.876615 6.609986 8.530963 6.117827 7.217375 4.740297 1.448092 2.491385 0.000000 4.175711 4.190775 3.058747 10.575569 9.323002 10.279021 8.189199 8.811360 6.854216 8.246250 6.088449 6.908219 4.730840 1.439102 2.478369 2.545449 0.000000 5.126540 6.483659 5.111837 13.188282 11.805291 13.028021 10.783016 11.549712 9.379269 11.047668 8.734072 9.670574 7.288769 2.495671 1.433190 2.850649 3.791067 0.000000 2.931993 4.781273 3.571964 11.251343 9.804198 11.267063 8.929788 9.854503 7.545831 9.569495 7.151484 8.281870 5.819426 2.468679 2.840421 1.403239 3.806085 2.443279 0.000000 1.259652 2.433080 1.409351 8.921722 7.488583 8.933360 6.580904 7.528499 5.188284 7.320274 4.861097 6.086321 3.606887 2.617572 3.915067 1.512462 3.101403 4.358028 2.470349 0.000000 6.132209 6.713379 5.397369 13.302548 12.038811 12.955383 10.879072 11.458091 9.517547 10.782220 8.671013 9.393740 7.239121 2.494432 1.434737 3.804126 2.834138 2.494184 4.274929 5.109269 0.000000 4.335978 6.073854 4.783217 12.635016 11.204384 12.593837 10.286853 11.156007 8.894969 10.782401 8.403393 9.452648 7.017069 2.865968 2.458686 2.464564 4.300983 1.395967 1.425278 3.807262 3.770270 0.000000 5.563487 5.394514 4.347288 11.532947 10.365403 11.126753 9.178969 9.669483 7.902418 8.987542 7.029820 7.665294 5.729872 2.470242 2.843877 3.814876 1.397333 4.275951 4.936011 4.497401 2.443244 5.128963 0.000000 6.419434 6.555437 5.374018 12.876891 11.691858 12.453137 10.492331 10.976126 9.187998 10.246842 8.281747 8.893216 6.923166 2.869935 2.463522 4.317090 2.456406 3.771936 5.132568 5.347233 1.395236 4.920860 1.429864 0.000000 9.172627 7.393791 8.769642 1.103694 2.214796 2.214463 3.217621 3.214891 4.541764 4.547188 5.573917 5.562432 6.949137 11.772094 13.181054 11.006916 11.380090 13.798705 11.776338 9.531452 14.058770 13.165776 12.390128 13.705485 0.000000 9.197250 7.378410 8.752166 1.103732 2.214265 2.214109 3.209192 3.207069 4.531274 4.538001 5.562010 5.551332 6.936153 11.618135 13.059930 10.994090 11.048916 13.812185 11.904254 9.525778 13.829562 13.293275 11.957758 13.336499 1.773007 0.000000 6.979132 5.524970 6.855003 2.229087 1.106434 3.296259 2.179618 3.188791 2.977282 4.446812 4.302723 4.884347 5.422451 9.649829 11.096786 8.929387 9.195765 11.776272 9.786437 7.436662 11.959530 11.193392 10.223480 11.577692 2.954396 2.367697 0.000000 6.940655 5.533787 6.865943 2.228741 1.106467 3.287766 2.178811 3.182755 2.979998 4.440281 4.302753 4.880274 5.424650 9.823908 11.228270 8.935899 9.579384 11.750750 9.622538 7.435144 12.212050 11.033376 10.713414 11.988294 2.368005 2.960444 1.770890 0.000000 9.486912 7.169326 8.496919 2.229155 3.288782 1.107129 3.187139 2.179565 4.441928 2.990122 4.896435 4.297734 6.340996 11.465905 12.822093 10.898101 10.951840 13.554517 11.786481 9.536336 13.549291 13.093331 11.806303 13.090698 2.367316 2.959942 4.197447 3.794648 0.000000 9.525880 7.168926 8.494604 2.229381 3.296155 1.107087 3.190975 2.179689 4.445340 2.987865 4.897720 4.297000 6.342069 11.323927 12.713730 10.901061 10.623412 13.584332 11.929957 9.546330 13.327475 13.237355 11.367644 12.719849 2.954388 2.367100 3.815354 4.196712 1.771736 0.000000 4.275531 2.574009 3.907151 4.380328 2.934509 4.621728 2.190952 3.460757 1.095248 3.944494 2.174408 3.446007 2.733294 6.828489 8.250888 6.043704 6.548425 8.873163 6.900567 4.556666 9.194840 8.292176 7.702659 8.964372 5.016358 5.006793 3.025201 3.031812 5.324692 5.329546 0.000000 8.593297 5.849746 6.968829 4.369386 4.611789 2.923310 3.453265 2.183693 3.945707 1.096202 3.457956 2.178855 4.667634 9.650290 10.912326 9.394847 8.965584 11.808645 10.449578 8.255290 11.419843 11.611839 9.597735 10.825758 5.004258 4.996465 5.320862 5.312614 3.021482 3.016639 5.040656 0.000000 6.821405 4.006789 4.847553 5.870652 5.423360 4.805316 3.915241 3.432714 3.453648 2.177495 2.182699 1.097648 2.690928 7.312142 8.504658 7.178570 6.660938 9.421960 8.269364 6.227553 8.980539 9.330292 7.280257 8.436280 6.580133 6.568870 5.966054 5.961353 5.105318 5.103771 4.345806 2.508180 0.000000 4.742937 2.127994 2.551010 7.035003 6.080039 6.396719 4.643908 4.879149 3.495520 4.073791 2.199950 2.663718 1.110693 4.963641 6.183317 4.799363 4.470569 7.063255 5.913713 3.958293 6.793171 6.960485 5.296550 6.416709 7.745128 7.734324 6.401972 6.399560 6.849356 6.852198 3.829211 4.752585 2.389437 0.000000 3.747367 3.393282 2.501546 9.562359 8.316819 9.299768 7.208259 7.856904 5.899078 7.364332 5.202513 6.074387 3.931750 2.196482 3.473576 2.794397 1.094688 4.680706 4.180105 2.774042 3.927355 4.958817 2.155362 3.442890 10.393632 10.000128 8.154227 8.620675 10.017600 9.624752 5.600840 8.124642 5.935037 3.822157 0.000000 6.202138 7.554483 6.177497 14.267523 12.893282 14.079458 11.854989 12.593036 10.452414 12.047924 9.769471 10.659151 8.315192 3.482973 2.184029 3.947040 4.659462 1.096527 3.442612 5.453796 2.710526 2.169218 4.899820 4.101051 14.875147 14.897061 12.871076 12.835863 14.589581 14.628046 9.962789 12.776541 10.355229 8.025710 5.624808 0.000000 2.643255 4.798914 3.799117 10.931488 9.456082 11.059684 8.699568 9.706469 7.359394 9.547025 7.131503 8.333961 5.915963 3.452661 3.935175 2.151464 4.687843 3.435539 1.094805 2.612668 5.369586 2.192767 5.908522 6.200628 11.375415 11.609774 9.456477 9.160869 11.548288 11.794438 6.631587 10.472417 8.435988 6.165934 4.880235 4.349422 0.000000 7.044927 7.748262 6.410830 14.370514 13.103493 14.011441 11.939778 12.508327 10.573515 11.805982 9.711865 10.409608 8.270114 3.480780 2.182932 4.671995 3.930615 2.707174 4.896835 6.061995 1.096613 4.098110 3.443165 2.167529 15.112044 14.912023 13.036132 13.252696 14.582690 14.391472 10.245399 12.420419 9.957904 7.789550 5.023509 2.459893 5.975309 0.000000 5.000884 6.915267 5.684698 13.337512 11.890585 13.351048 11.034343 11.938619 9.661756 11.608752 9.233961 10.302613 7.884381 3.960682 3.454216 3.447073 5.395275 2.167365 2.183699 4.653280 4.658247 1.094886 6.197236 5.894824 13.806096 14.022814 11.899151 11.635600 13.812761 14.045002 9.018325 12.449099 10.205983 7.863433 6.036340 2.507882 2.518616 4.800972 0.000000 3.246902 2.106376 1.032613 8.682686 7.461426 8.325701 6.230036 6.820066 4.865404 6.241720 3.987759 4.862757 2.521964 2.747779 3.997394 2.547487 2.655040 4.811785 3.717265 2.104109 4.824838 4.711299 3.788908 4.745621 9.361154 9.342835 7.589515 7.599240 8.847033 8.843383 4.674735 7.010048 4.684523 2.295763 2.317088 5.814790 4.157895 5.822934 5.665242 0.000000 6.168039 5.647371 4.807315 11.350480 10.269973 10.883664 9.072440 9.468497 7.881265 8.754352 6.985884 7.498917 5.817763 3.460426 3.939018 4.703446 2.161672 5.370483 5.914852 5.147594 3.430886 6.199294 1.095565 2.188931 12.265039 11.704264 10.092738 10.724988 11.599887 11.020864 7.776632 9.301509 7.090041 5.359965 2.476298 5.975661 6.837283 4.343409 7.274451 4.268202 0.000000 7.489648 7.498273 6.372307 13.653491 12.524021 13.164406 11.297846 11.702386 10.033159 10.911286 9.077057 9.582548 7.764772 3.965062 3.458194 5.412293 3.442642 4.658188 6.201061 6.418340 2.166639 5.894175 2.191336 1.095222 14.514315 14.079954 12.399932 12.877967 13.805508 13.363875 9.869334 11.419751 9.057061 7.188088 4.337470 4.801516 7.276977 2.505129 6.817127 5.700413 2.515586 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6409304 0.0805237 0.0744497</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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 16290 NPrTT= 83994 LenC2= 12540 LenP2D= 39089.</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= 276 RedAO= T EigKep= 4.40D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42.</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">-994.020193458639</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.931753195185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088440263453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.290363723088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358610527903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.283287202735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007076520353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.377908908456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094621705721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.418435202487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040526294031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.419784784316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001349581829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420452320424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000667536108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420505664445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053344020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420508937913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003273469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420627509481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118571568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420639112788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011603307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420635566063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003546726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420639557939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003991876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420639703551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420639704842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420639704985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420639705054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420639705048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-994.420639705</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.904228636501e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.822781798413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.083256013694e+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">IVT=      250474 IEndB=      250474 NGot=   402653184 MDV=   402495803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495803 LenY=   402419186</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">Fock matrices will be formed incrementally for  20 cycles.</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">5.37979524e-02 -1.88181401e-01 -1.62330182e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 7 7 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025063289 0.001430044 0.070338221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055342 -0.000018289 0.003046565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004759654 0.000642360 0.010645928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007948001 -0.000726718 0.006010556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001393525 0.000904235 0.009750168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008362842 -0.001420942 -0.003836828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006970068 -0.001131303 -0.001427294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003609849 0.000161253 0.009816368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006184574 0.001190982 0.005932000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002856626 -0.000311133 -0.009936347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019913250 0.002902515 -0.001227029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004504481 -0.001060073 -0.008220684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017425777 -0.002338549 0.002319376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011075175 -0.001575949 0.002221244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015930250 0.001777000 -0.004571803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007542744 -0.010995048 0.002556241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011741244 0.011754367 0.004387382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010085564 -0.012214575 -0.004002960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005895424 0.015220567 0.000087754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016687688 -0.002050456 -0.075456605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005947260 0.015244636 -0.000596908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006091073 0.015234117 0.003243527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007189873 -0.015177737 -0.003164506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003269330 -0.016754750 -0.000300188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001127611 0.000696931 0.000636301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000910690 -0.000900189 0.000736502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891254 -0.000245630 0.001072311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000796202 0.000635876 0.000987569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001261452 0.000514615 -0.001477498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041026 -0.001066694 -0.001341685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024602 0.000440855 -0.000044146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003817069 -0.000908765 -0.005037283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004178030 0.000221916 -0.005261017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006686856 0.000590509 -0.003861517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002728505 -0.000756902 0.000778820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003886916 0.000632127 -0.001116917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002602454 0.000781875 0.000846981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004574041 0.000653047 -0.001242246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002278786 0.003223214 -0.000555846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002895677 0.000710925 -0.002115872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002098635 -0.003106435 0.000522380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003190605 -0.002803830 -0.001141014</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075456605</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011261842</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">-994.433221505107</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433273687291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052182184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433271141128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002546163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433274051228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002910100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433274099952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433274122029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433274122976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433274123086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433274123088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433274123099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-994.433274123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.894064144421e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.793947975714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.069352068680e+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">IVT=      250474 IEndB=      250474 NGot=   402653184 MDV=   402495803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495803 LenY=   402419186</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">Fock matrices will be formed incrementally for  20 cycles.</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="276">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">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 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 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="276">-18.736826 -14.064161 -14.041333 -10.006162 -9.944860 -9.934710 -9.929240 -9.928245 -9.918909 -9.918765 -9.918215 -9.917986 -9.917607 -9.917105 -9.917034 -9.916724 -9.910077 -9.909024 -9.907600 -9.905664 -9.900179 -9.899393 -9.896697 -9.896599 -0.963821 -0.918496 -0.808937 -0.795561 -0.778838 -0.757102 -0.735230 -0.715085 -0.686105 -0.682815 -0.669007 -0.658498 -0.629522 -0.600028 -0.577738 -0.565640 -0.561983 -0.545495 -0.541254 -0.520921 -0.509008 -0.483810 -0.475706 -0.467594 -0.452244 -0.447333 -0.426242 -0.420494 -0.410844 -0.404282 -0.398665 -0.392956 -0.385887 -0.381608 -0.372604 -0.363948 -0.362841 -0.361732 -0.356270 -0.354468 -0.340687 -0.336531 -0.316576 -0.310273 -0.307350 -0.307107 -0.305828 -0.304207 -0.299527 -0.289733 -0.286954 -0.267061 -0.240116 -0.236109 -0.233350 -0.217942 -0.212922 -0.198682 -0.189645 -0.093752 -0.075684 -0.053455 -0.040638 -0.034541 -0.001022 0.011919 0.037955 0.054863 0.082336 0.089280 0.090139 0.095542 0.101224 0.102261 0.107008 0.115347 0.118881 0.125133 0.125834 0.133218 0.134163 0.138558 0.140820 0.141892 0.148522 0.153003 0.160695 0.178373 0.186431 0.191744 0.198889 0.203055 0.206449 0.213782 0.216750 0.221932 0.227478 0.238105 0.242580 0.246746 0.250560 0.251268 0.256086 0.262793 0.265983 0.270895 0.276033 0.281031 0.286859 0.289480 0.292112 0.294107 0.306754 0.312587 0.318339 0.323081 0.327197 0.332749 0.335567 0.337563 0.343581 0.347031 0.349427 0.349598 0.359444 0.362461 0.367624 0.370997 0.373308 0.380508 0.384079 0.391281 0.393154 0.393720 0.395373 0.401702 0.404378 0.415114 0.419715 0.422634 0.425118 0.430151 0.431451 0.439754 0.442757 0.449329 0.453806 0.456456 0.458447 0.463963 0.474782 0.477905 0.488790 0.499783 0.503379 0.527633 0.529333 0.532606 0.549387 0.555486 0.570227 0.573450 0.578438 0.585205 0.598843 0.611339 0.614554 0.630230 0.630942 0.640195 0.664806 0.680151 0.683688 0.685280 0.693889 0.720632 0.729570 0.749230 0.760659 0.764033 0.770742 0.781472 0.815075 0.835421 0.848155 0.874169 0.888780 0.925680 0.928013 0.937826 0.950822 0.954736 0.958840 0.963294 0.968351 0.973496 0.986863 0.987626 0.996662 1.016929 1.024072 1.028320 1.052001 1.061483 1.098063 1.106649 1.118623 1.123739 1.129868 1.158129 1.168283 1.172370 1.184257 1.196556 1.206674 1.224203 1.244306 1.262762 1.272757 1.299618 1.325224 1.379559 1.434710 1.442159 1.465621 1.506767 1.541452 1.702421 22.259503 22.299679 22.465720 22.520440 22.527311 22.557644 22.560004 22.576840 22.588925 22.605574 22.624892 22.642579 22.660624 22.687409 22.690834 22.699571 22.715210 22.741328 22.756224 22.781725 22.805634 31.426258 31.533439 41.561220</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.117210 22.045016 22.046571 15.956139 15.953588 15.953793 15.953549 15.953028 15.954135 15.955593 15.954761 15.954205 15.955744 15.954131 15.955117 15.954677 15.954144 15.954979 15.953600 15.954847 15.957295 15.953554 15.959149 15.956842 2.239046 2.408881 1.537024 1.582721 1.777941 1.523254 1.502759 1.632639 1.600677 1.650556 1.637417 1.594236 1.518696 1.675459 1.555439 1.507481 1.480567 1.577424 1.484794 1.300421 1.579814 1.283220 1.313581 1.494187 1.208369 1.163825 1.473203 0.850149 1.273989 1.341058 1.391122 1.325348 1.387196 1.436615 1.342068 1.311495 1.217965 1.361760 0.972158 1.900504 1.423062 1.154422 1.303072 1.509721 1.476070 1.405821 1.446041 1.335960 1.132751 1.426037 1.231128 1.208751 1.467491 1.632620 1.397144 1.196125 1.606853 2.069962 1.603453 1.553994 1.581796 1.442920 1.600498 1.461629 1.724181 1.812971 1.619950 1.346752 1.364861 1.296498 1.227962 1.209942 1.454233 1.353280 1.352719 1.287288 1.371802 1.191214 1.440835 1.323068 1.186648 1.310710 1.109987 1.521821 1.588727 1.264201 1.321613 1.660720 1.375439 1.389824 1.434510 0.953953 1.186429 1.673512 1.179322 1.137457 1.640824 1.198448 1.260167 1.333652 1.308357 1.350961 1.293127 1.230821 1.585835 1.416894 1.528130 1.392457 1.425108 1.711188 1.685691 1.351993 2.031196 1.308297 1.874094 1.660466 1.230346 1.554421 1.668247 1.623251 1.853522 1.518586 2.011953 1.421347 1.682125 1.895817 1.598947 2.059829 1.943835 1.559790 1.765438 1.394677 1.888136 1.883470 1.875544 1.907499 1.899679 1.791527 1.853504 2.261607 2.456115 1.819318 2.112458 1.975226 1.891550 1.817462 2.073652 1.959929 2.352859 1.795452 2.249245 1.974001 2.469121 1.686187 1.734599 2.173002 2.128677 2.294900 1.682372 2.033509 2.116225 2.128342 2.305387 2.367214 2.570249 2.367120 1.923885 2.847853 2.823383 3.487538 2.392534 2.525308 2.732958 2.398441 2.205709 2.395250 2.273751 2.317789 2.389189 2.276203 2.027500 2.468212 2.443949 2.668379 2.606663 2.563201 2.855072 3.063284 2.789596 2.946753 2.928965 2.945453 2.908104 2.980711 3.107691 2.962505 2.881896 2.862246 2.930252 2.844446 2.465520 2.983065 2.743758 2.740268 2.852056 2.636984 2.715060 2.886186 2.610679 2.579679 2.799623 2.808535 2.813496 2.738918 2.865483 3.177435 2.817154 2.785447 2.822631 2.851240 2.911530 3.204552 2.883015 2.948739 2.928156 2.894829 3.863445 5.153221 57.412045 57.413509 57.406626 57.414490 57.405434 57.412719 57.401017 57.403368 57.407697 57.405333 57.409670 57.397577 57.401162 57.403265 57.384051 57.384272 57.398843 57.395468 57.390020 57.377182 57.385151 80.093465 80.047471 105.844254</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.894064144421D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6292.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T07:23:37.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.145090 0.072081 -0.402866 -0.450576 -0.558905 -0.553145 0.275308 0.263211 -0.540124 -0.405006 0.480714 -0.423725 -0.417080 0.171752 0.378496 0.175527 -0.361893 -0.441649 -0.406446 0.076669 -0.425282 -0.236268 -0.255037 -0.243781 0.227255 0.227209 0.233708 0.233724 0.230907 0.230845 0.295514 0.245734 0.224978 0.215807 0.261045 0.244273 0.257039 0.242479 0.235820 0.298183 0.234302 0.234293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-9.93471 -9.92924 -9.92824 -9.91891 -9.91876 -9.91822 -9.91799 -9.91761 -9.91711 -9.91703 -9.91672 -9.91008 -9.90902 -9.90760 -9.90566 -9.90018 -9.89939 -9.89670 -9.89660 -0.96382 -0.91850 -0.80894 -0.79556 -0.77884 -0.75710 -0.73523 -0.71508 -0.68611 -0.68282 -0.66901 -0.65850 -0.62952 -0.60003 -0.57774 -0.56564 -0.56198 -0.54550 -0.54125 -0.52092 -0.50901 -0.48381 -0.47571 -0.46759 -0.45224 -0.44733 -0.42624 -0.42049 -0.41084 -0.40428 -0.39867 -0.39296 -0.38589 -0.38161 -0.37260 -0.36395 -0.36284 -0.36173 -0.35627 -0.35447 -0.34069 -0.33653 -0.31658 -0.31027 -0.30735 -0.30711 -0.30583 -0.30421 -0.29953 -0.28973 -0.28695 -0.26706 -0.24012 -0.23611 -0.23335 -0.21794 -0.21292 -0.19868 -0.18965</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.09375 -0.07568 -0.05346 -0.04064 -0.03454 -0.00102 0.01192 0.03795 0.05486 0.08234 0.08928 0.09014 0.09554 0.10122 0.10226 0.10701 0.11535 0.11888 0.12513 0.12583 0.13322 0.13416 0.13856 0.14082 0.14189 0.14852 0.15300 0.16069 0.17837 0.18643 0.19174 0.19889 0.20306 0.20645 0.21378 0.21675 0.22193 0.22748 0.23811 0.24258 0.24675 0.25056 0.25127 0.25609 0.26279 0.26598 0.27090 0.27603 0.28103 0.28686 0.28948 0.29211 0.29411 0.30675 0.31259 0.31834 0.32308 0.32720 0.33275 0.33557 0.33756 0.34358 0.34703 0.34943 0.34960 0.35944 0.36246 0.36762 0.37100 0.37331 0.38051 0.38408 0.39128 0.39315 0.39372 0.39537 0.40170 0.40438 0.41511 0.41972 0.42263 0.42512 0.43015 0.43145 0.43975 0.44276 0.44933 0.45381 0.45646 0.45845 0.46396 0.47478 0.47790 0.48879 0.49978 0.50338 0.52763 0.52933 0.53261 0.54939 0.55549 0.57023 0.57345 0.57844 0.58521 0.59884 0.61134 0.61455 0.63023 0.63094 0.64020 0.66481 0.68015 0.68369 0.68528 0.69389 0.72063 0.72957 0.74923 0.76066 0.76403 0.77074 0.78147 0.81508 0.83542 0.84816 0.87417 0.88878 0.92568 0.92801 0.93783 0.95082 0.95474 0.95884 0.96329 0.96835 0.97350 0.98686 0.98763 0.99666 1.01693 1.02407 1.02832 1.05200 1.06148 1.09806 1.10665 1.11862 1.12374 1.12987 1.15813 1.16828 1.17237 1.18426 1.19656 1.20667 1.22420 1.24431 1.26276 1.27276 1.29962 1.32522 1.37956 1.43471 1.44216 1.46562 1.50677 1.54145 1.70242 22.25950 22.29968 22.46572 22.52044 22.52731 22.55764 22.56000 22.57684 22.58893 22.60557 22.62489 22.64258 22.66062 22.68741 22.69083 22.69957 22.71521 22.74133 22.75622 22.78173 22.80563 31.42626 31.53344 41.56122</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
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                        id="a33"
                        x3="-3.00093534"
                        y3="-1.0124716"
                        z3="-2.69608021"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.90723374"
                        y3="-0.36545865"
                        z3="-1.74361159"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.11380957"
                        y3="-1.5740915"
                        z3="0.26172855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.7998417"
                        y3="1.4564328"
                        z3="-0.44218343"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.17771361"
                        y3="3.06231842"
                        z3="1.35191632"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.85076421"
                        y3="-0.86540234"
                        z3="-1.25308449"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.58878258"
                        y3="3.34390101"
                        z3="0.68043588"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.13877989"
                        y3="0.19836913"
                        z3="-0.86813665"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.38017709"
                        y3="-3.43273576"
                        z3="-0.77451823"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.7423248"
                        y3="-3.08968076"
                        z3="-1.56871162"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18N2O/c24-21(20-10-4-7-17-5-1-2-9-19(17)20)23-22-14-15-11-12-16-6-3-8-18(16)13-15/h1-2,4-5,7,9-14,23H,3,6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,4,22,21,6,18,5,17,19,12,10,9,13,11,8,15,7,14,16,20,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s14;s14;s14;s15;s16;s1s3s16;s15;s18s19;s17;s21s23;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s17;s18;s19;s21;s22;s3;s23;s24;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18N2O)]</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="1.13604"
                        y3="1.55129"
                        z3="2.08347"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.64966"
                        y3="0.39477"
                        z3="0.22719"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.71693"
                        y3="0.48799"
                        z3="0.02878"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-7.28609"
                        y3="-0.0978"
                        z3="1.21101"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.85691"
                        y3="0.29575"
                        z3="1.72487"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-7.12319"
                        y3="-0.62823"
                        z3="-0.25673"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.91879"
                        y3="-0.02294"
                        z3="0.57069"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.63323"
                        y3="-0.54179"
                        z3="-0.54364"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.5249"
                        y3="0.14021"
                        z3="0.51709"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.9458"
                        y3="-0.89964"
                        z3="-1.72332"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.82207"
                        y3="-0.21966"
                        z3="-0.67034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54456"
                        y3="-0.73743"
                        z3="-1.78303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.36721"
                        y3="-0.0699"
                        z3="-0.77681"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.71541"
                        y3="-0.08698"
                        z3="0.04283"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.10181"
                        y3="0.08549"
                        z3="-0.35745"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.02219"
                        y3="1.04351"
                        z3="0.62458"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.12646"
                        y3="-1.39094"
                        z3="-0.11154"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.75448"
                        y3="1.34133"
                        z3="-0.13179"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.71453"
                        y3="2.23931"
                        z3="0.86914"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.56086"
                        y3="1.03798"
                        z3="1.01446"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.80793"
                        y3="-1.01474"
                        z3="-0.94852"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.07997"
                        y3="2.3932"
                        z3="0.49057"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.84599"
                        y3="-2.44572"
                        z3="-0.67924"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.19299"
                        y3="-2.25542"
                        z3="-1.11955"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.96428"
                        y3="0.77253"
                        z3="1.23802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.7332"
                        y3="-0.87254"
                        z3="1.85762"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.57842"
                        y3="-0.27135"
                        z3="2.63319"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.80163"
                        y3="1.36656"
                        z3="1.99797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.70486"
                        y3="-0.02123"
                        z3="-0.97712"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.49047"
                        y3="-1.66763"
                        z3="-0.3587"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.95493"
                        y3="0.53874"
                        z3="1.36319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.49022"
                        y3="-1.29959"
                        z3="-2.58663"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.00094"
                        y3="-1.01247"
                        z3="-2.69608"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.90723"
                        y3="-0.36546"
                        z3="-1.74361"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.11381"
                        y3="-1.57409"
                        z3="0.26173"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.79984"
                        y3="1.45643"
                        z3="-0.44218"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.17771"
                        y3="3.06232"
                        z3="1.35192"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.85076"
                        y3="-0.8654"
                        z3="-1.25308"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.58878"
                        y3="3.3439"
                        z3="0.68044"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.13878"
                        y3="0.19837"
                        z3="-0.86814"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.38018"
                        y3="-3.43274"
                        z3="-0.77452"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.74233"
                        y3="-3.08968"
                        z3="-1.56871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C21H18N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</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/C21H18N2O/c24-21(20-10-4-7-17-5-1-2-9-19(17)20)23-22-14-15-11-12-16-6-3-8-18(16)13-15/h1-2,4-5,7,9-14,23H,3,6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,4,22,21,6,18,5,17,19,12,10,9,13,11,8,15,7,14,16,20,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s14;s14;s14;s15;s16;s1s3s16;s15;s18s19;s17;s21s23;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s17;s18;s19;s21;s22;s3;s23;s24;/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-10797.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=000271944-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 14 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 2 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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">0.000212 0.000046 0.061235 0.023344</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">-7.034444e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1740.7562254228</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="1.136045"
                                 y3="1.551287"
                                 z3="2.08347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.649656"
                                 y3="0.394772"
                                 z3="0.22719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.716932"
                                 y3="0.487994"
                                 z3="0.028776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-7.286091"
                                 y3="-0.097803"
                                 z3="1.211012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.856912"
                                 y3="0.295747"
                                 z3="1.724869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-7.123194"
                                 y3="-0.628232"
                                 z3="-0.256734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.91879"
                                 y3="-0.022936"
                                 z3="0.570687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.633234"
                                 y3="-0.541791"
                                 z3="-0.543642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.524902"
                                 y3="0.140214"
                                 z3="0.51709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.945799"
                                 y3="-0.899642"
                                 z3="-1.723322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.822071"
                                 y3="-0.219663"
                                 z3="-0.670336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.544558"
                                 y3="-0.737427"
                                 z3="-1.783033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.367211"
                                 y3="-0.0699"
                                 z3="-0.77681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.715405"
                                 y3="-0.086977"
                                 z3="0.042834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.101811"
                                 y3="0.085487"
                                 z3="-0.357448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.022191"
                                 y3="1.043511"
                                 z3="0.624576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.126463"
                                 y3="-1.390944"
                                 z3="-0.111541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.754483"
                                 y3="1.341325"
                                 z3="-0.131785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.714534"
                                 y3="2.239308"
                                 z3="0.869138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.560855"
                                 y3="1.037985"
                                 z3="1.01446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.807931"
                                 y3="-1.014738"
                                 z3="-0.948523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.079971"
                                 y3="2.393198"
                                 z3="0.490566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.845985"
                                 y3="-2.445716"
                                 z3="-0.679241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.192992"
                                 y3="-2.255418"
                                 z3="-1.119546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.964276"
                                 y3="0.772527"
                                 z3="1.238023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.733197"
                                 y3="-0.872544"
                                 z3="1.857618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.578424"
                                 y3="-0.27135"
                                 z3="2.633188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.801625"
                                 y3="1.366555"
                                 z3="1.99797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.704856"
                                 y3="-0.021226"
                                 z3="-0.977115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.490469"
                                 y3="-1.667632"
                                 z3="-0.358703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.954933"
                                 y3="0.538736"
                                 z3="1.363189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.490222"
                                 y3="-1.299588"
                                 z3="-2.586632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.000935"
                                 y3="-1.012472"
                                 z3="-2.69608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.907234"
                                 y3="-0.365459"
                                 z3="-1.743612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.11381"
                                 y3="-1.574091"
                                 z3="0.261729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.799842"
                                 y3="1.456433"
                                 z3="-0.442183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.177714"
                                 y3="3.062318"
                                 z3="1.351916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.850764"
                                 y3="-0.865402"
                                 z3="-1.253084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.588783"
                                 y3="3.343901"
                                 z3="0.680436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.13878"
                                 y3="0.198369"
                                 z3="-0.868137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.380177"
                                 y3="-3.432736"
                                 z3="-0.774518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.742325"
                                 y3="-3.089681"
                                 z3="-1.568712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C21H18N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O/c24-21(20-10-4-7-17-5-1-2-9-19(17)20)23-22-14-15-11-12-16-6-3-8-18(16)13-15/h1-2,4-5,7,9-14,23H,3,6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,4,22,21,6,18,5,17,19,12,10,9,13,11,8,15,7,14,16,20,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s14;s14;s14;s15;s16;s1s3s16;s15;s18s19;s17;s21s23;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s17;s18;s19;s21;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.823478 0.000000 2.351173 1.384060 0.000000 8.626300 6.727021 8.111055 0.000000 7.113819 5.419259 6.791842 1.568911 0.000000 8.856742 6.571713 7.924333 1.569130 2.526650 0.000000 6.436437 4.303252 5.684723 2.453515 1.521107 2.431133 0.000000 7.556840 5.129072 6.458539 2.451096 2.428507 1.519792 1.421749 0.000000 5.115574 2.901014 4.283988 3.832065 2.630816 3.759923 1.404427 2.456694 0.000000 7.582054 4.892530 6.087849 3.837998 3.761529 2.639241 2.455976 1.411478 2.849508 0.000000 5.136769 2.429500 3.676150 4.845802 3.900374 4.340237 2.444396 2.832394 1.425996 2.466044 0.000000 6.488151 3.701801 4.790053 4.834511 4.326639 3.892062 2.817625 2.436582 2.461952 1.411862 1.424135 0.000000 4.132280 1.318644 2.303012 6.243825 5.152622 5.806337 3.798903 4.298372 2.524669 3.793501 1.466419 2.489762 0.000000 3.674398 4.395432 3.053134 11.063348 9.726509 10.856239 8.650552 9.378052 7.259379 8.876722 6.577599 7.514249 5.148310 0.000000 4.882003 5.789372 4.420220 12.488145 11.156786 12.246236 10.064076 10.754968 8.671101 10.187765 7.935926 8.801658 6.484463 1.453304 0.000000 2.437982 3.749832 2.444953 10.387838 8.978211 10.319897 8.012452 8.876615 6.609987 8.530963 6.117827 7.217376 4.740297 1.448093 2.491385 0.000000 4.175711 4.190775 3.058748 10.575568 9.323001 10.279021 8.189199 8.811360 6.854216 8.246249 6.088449 6.908219 4.730840 1.439102 2.478370 2.545449 0.000000 5.126540 6.483658 5.111837 13.188281 11.805291 13.028021 10.783016 11.549712 9.379269 11.047668 8.734071 9.670574 7.288768 2.495672 1.433190 2.850648 3.791068 0.000000 2.931993 4.781272 3.571964 11.251343 9.804197 11.267064 8.929787 9.854503 7.545831 9.569494 7.151484 8.281870 5.819426 2.468680 2.840422 1.403239 3.806086 2.443279 0.000000 1.259653 2.433080 1.409351 8.921721 7.488582 8.933360 6.580903 7.528499 5.188284 7.320273 4.861096 6.086320 3.606886 2.617572 3.915067 1.512463 3.101403 4.358028 2.470350 0.000000 6.132209 6.713378 5.397369 13.302548 12.038810 12.955383 10.879072 11.458092 9.517547 10.782220 8.671013 9.393740 7.239121 2.494433 1.434737 3.804126 2.834138 2.494183 4.274929 5.109269 0.000000 4.335979 6.073854 4.783217 12.635016 11.204384 12.593837 10.286853 11.156008 8.894969 10.782400 8.403392 9.452649 7.017068 2.865968 2.458686 2.464563 4.300983 1.395967 1.425278 3.807262 3.770269 0.000000 5.563486 5.394514 4.347288 11.532947 10.365403 11.126754 9.178969 9.669483 7.902418 8.987542 7.029819 7.665294 5.729872 2.470242 2.843877 3.814876 1.397333 4.275950 4.936011 4.497401 2.443244 5.128963 0.000000 6.419434 6.555436 5.374018 12.876891 11.691857 12.453137 10.492330 10.976126 9.187998 10.246841 8.281746 8.893216 6.923165 2.869935 2.463523 4.317091 2.456406 3.771936 5.132569 5.347233 1.395237 4.920860 1.429864 0.000000 9.172627 7.393791 8.769641 1.103693 2.214796 2.214462 3.217621 3.214890 4.541762 4.547188 5.573917 5.562432 6.949137 11.772093 13.181054 11.006916 11.380089 13.798705 11.776338 9.531452 14.058769 13.165776 12.390127 13.705484 0.000000 9.197251 7.378410 8.752166 1.103733 2.214265 2.214108 3.209192 3.207069 4.531274 4.538001 5.562011 5.551333 6.936154 11.618134 13.059930 10.994091 11.048916 13.812185 11.904254 9.525778 13.829562 13.293276 11.957758 13.336499 1.773007 0.000000 6.979132 5.524970 6.855003 2.229087 1.106435 3.296260 2.179619 3.188792 2.977282 4.446813 4.302723 4.884347 5.422452 9.649828 11.096786 8.929387 9.195765 11.776272 9.786437 7.436662 11.959530 11.193392 10.223480 11.577692 2.954396 2.367697 0.000000 6.940656 5.533788 6.865943 2.228741 1.106468 3.287767 2.178812 3.182755 2.979998 4.440282 4.302753 4.880274 5.424651 9.823908 11.228270 8.935899 9.579384 11.750750 9.622538 7.435144 12.212050 11.033376 10.713414 11.988294 2.368005 2.960445 1.770891 0.000000 9.486912 7.169327 8.496919 2.229154 3.288782 1.107130 3.187139 2.179565 4.441928 2.990123 4.896435 4.297735 6.340996 11.465905 12.822094 10.898101 10.951841 13.554517 11.786481 9.536336 13.549291 13.093332 11.806304 13.090698 2.367315 2.959942 4.197447 3.794648 0.000000 9.525880 7.168926 8.494604 2.229381 3.296155 1.107087 3.190975 2.179689 4.445339 2.987865 4.897721 4.297000 6.342070 11.323927 12.713731 10.901062 10.623412 13.584332 11.929957 9.546329 13.327475 13.237355 11.367645 12.719849 2.954387 2.367100 3.815355 4.196712 1.771736 0.000000 4.275531 2.574009 3.907151 4.380328 2.934508 4.621727 2.190952 3.460757 1.095248 3.944493 2.174407 3.446007 2.733294 6.828489 8.250888 6.043704 6.548425 8.873163 6.900567 4.556666 9.194840 8.292176 7.702659 8.964371 5.016357 5.006793 3.025201 3.031812 5.324692 5.329546 0.000000 8.593297 5.849746 6.968828 4.369386 4.611789 2.923310 3.453265 2.183693 3.945707 1.096201 3.457956 2.178854 4.667634 9.650289 10.912326 9.394847 8.965583 11.808645 10.449577 8.255289 11.419842 11.611839 9.597735 10.825757 5.004257 4.996465 5.320862 5.312614 3.021483 3.016639 5.040656 0.000000 6.821405 4.006789 4.847553 5.870652 5.423360 4.805317 3.915241 3.432714 3.453648 2.177495 2.182700 1.097648 2.690928 7.312142 8.504658 7.178570 6.660938 9.421959 8.269364 6.227552 8.980539 9.330292 7.280257 8.436280 6.580132 6.568870 5.966055 5.961354 5.105319 5.103771 4.345806 2.508179 0.000000 4.742938 2.127994 2.551011 7.035002 6.080038 6.396719 4.643908 4.879149 3.495521 4.073791 2.199950 2.663718 1.110694 4.963641 6.183318 4.799364 4.470569 7.063255 5.913714 3.958293 6.793171 6.960486 5.296550 6.416709 7.745128 7.734324 6.401972 6.399560 6.849356 6.852197 3.829210 4.752584 2.389436 0.000000 3.747366 3.393281 2.501545 9.562359 8.316819 9.299769 7.208259 7.856905 5.899078 7.364332 5.202513 6.074388 3.931750 2.196481 3.473576 2.794397 1.094687 4.680705 4.180105 2.774041 3.927355 4.958816 2.155362 3.442890 10.393632 10.000129 8.154227 8.620675 10.017601 9.624753 5.600840 8.124642 5.935037 3.822158 0.000000 6.202138 7.554482 6.177497 14.267523 12.893282 14.079458 11.854989 12.593037 10.452415 12.047925 9.769471 10.659152 8.315192 3.482974 2.184029 3.947040 4.659463 1.096527 3.442613 5.453796 2.710526 2.169218 4.899820 4.101052 14.875147 14.897061 12.871076 12.835864 14.589582 14.628046 9.962789 12.776540 10.355229 8.025710 5.624808 0.000000 2.643255 4.798914 3.799117 10.931488 9.456081 11.059684 8.699568 9.706469 7.359395 9.547025 7.131502 8.333961 5.915962 3.452661 3.935174 2.151463 4.687843 3.435538 1.094804 2.612668 5.369585 2.192767 5.908521 6.200628 11.375415 11.609774 9.456477 9.160869 11.548288 11.794438 6.631587 10.472416 8.435988 6.165935 4.880234 4.349422 0.000000 7.044927 7.748261 6.410830 14.370513 13.103492 14.011441 11.939778 12.508327 10.573515 11.805981 9.711864 10.409608 8.270113 3.480779 2.182932 4.671994 3.930615 2.707173 4.896835 6.061994 1.096613 4.098109 3.443165 2.167530 15.112043 14.912023 13.036131 13.252695 14.582691 14.391472 10.245398 12.420419 9.957903 7.789550 5.023508 2.459893 5.975308 0.000000 5.000884 6.915267 5.684699 13.337512 11.890585 13.351048 11.034343 11.938619 9.661757 11.608752 9.233961 10.302613 7.884380 3.960682 3.454216 3.447073 5.395276 2.167365 2.183699 4.653281 4.658247 1.094887 6.197236 5.894825 13.806096 14.022814 11.899151 11.635600 13.812762 14.045003 9.018325 12.449099 10.205984 7.863434 6.036340 2.507882 2.518616 4.800972 0.000000 3.246903 2.106376 1.032614 8.682686 7.461425 8.325701 6.230036 6.820067 4.865405 6.241720 3.987758 4.862757 2.521963 2.747779 3.997394 2.547488 2.655040 4.811785 3.717266 2.104109 4.824838 4.711299 3.788908 4.745620 9.361154 9.342835 7.589515 7.599240 8.847033 8.843383 4.674735 7.010048 4.684523 2.295764 2.317088 5.814790 4.157895 5.822933 5.665243 0.000000 6.168039 5.647370 4.807315 11.350479 10.269972 10.883664 9.072440 9.468497 7.881265 8.754352 6.985884 7.498916 5.817763 3.460426 3.939018 4.703446 2.161672 5.370484 5.914853 5.147594 3.430886 6.199294 1.095565 2.188931 12.265039 11.704264 10.092738 10.724988 11.599888 11.020864 7.776632 9.301508 7.090040 5.359965 2.476299 5.975661 6.837283 4.343409 7.274451 4.268202 0.000000 7.489648 7.498273 6.372307 13.653491 12.524021 13.164406 11.297846 11.702387 10.033159 10.911286 9.077057 9.582548 7.764772 3.965062 3.458195 5.412293 3.442643 4.658189 6.201062 6.418341 2.166640 5.894175 2.191336 1.095222 14.514314 14.079955 12.399932 12.877967 13.805509 13.363876 9.869334 11.419751 9.057061 7.188088 4.337470 4.801517 7.276977 2.505130 6.817127 5.700413 2.515586 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18N2O</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="-1.256315"
                                 y3="-2.437308"
                                 z3="0.761852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.536699"
                                 y3="-0.428026"
                                 z3="-0.086625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.836178"
                                 y3="-0.355274"
                                 z3="-0.246429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="7.205659"
                                 y3="-0.761891"
                                 z3="0.729659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.772463"
                                 y3="-1.358198"
                                 z3="0.957367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.034857"
                                 y3="0.552165"
                                 z3="-0.110729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.825017"
                                 y3="-0.387319"
                                 z3="0.269248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.537244"
                                 y3="0.68632"
                                 z3="-0.33192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.424965"
                                 y3="-0.457366"
                                 z3="0.183451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.841287"
                                 y3="1.698894"
                                 z3="-1.026619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.713554"
                                 y3="0.561812"
                                 z3="-0.515572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.433804"
                                 y3="1.633437"
                                 z3="-1.116421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.252072"
                                 y3="0.535631"
                                 z3="-0.632911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.808607"
                                 y3="0.152289"
                                 z3="0.231768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.20843"
                                 y3="0.284648"
                                 z3="-0.135747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.149392"
                                 y3="-1.112908"
                                 z3="-0.016593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.171569"
                                 y3="1.271572"
                                 z3="0.873953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.905813"
                                 y3="-0.838274"
                                 z3="-0.689585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.883649"
                                 y3="-2.198737"
                                 z3="-0.517515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.681543"
                                 y3="-1.373237"
                                 z3="0.238729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.881925"
                                 y3="1.531676"
                                 z3="0.087405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.261357"
                                 y3="-2.065161"
                                 z3="-0.857363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.859792"
                                 y3="2.468548"
                                 z3="1.088751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.221756"
                                 y3="2.610188"
                                 z3="0.677046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.849179"
                                 y3="-1.483876"
                                 z3="0.19791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.695889"
                                 y3="-0.545932"
                                 z3="1.694678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.534765"
                                 y3="-1.451721"
                                 z3="2.033913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.68016"
                                 y3="-2.374349"
                                 z3="0.529363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.577575"
                                 y3="0.494186"
                                 z3="-1.07397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.440989"
                                 y3="1.433583"
                                 z3="0.4220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.856526"
                                 y3="-1.275659"
                                 z3="0.638249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.38392"
                                 y3="2.529244"
                                 z3="-1.49323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.883521"
                                 y3="2.415844"
                                 z3="-1.654807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.7851"
                                 y3="1.365275"
                                 z3="-1.204985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.145242"
                                 y3="1.171386"
                                 z3="1.241317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.960866"
                                 y3="-0.721399"
                                 z3="-0.964493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.370437"
                                 y3="-3.156338"
                                 z3="-0.652461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.935697"
                                 y3="1.617739"
                                 z3="-0.203656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.803623"
                                 y3="-2.926485"
                                 z3="-1.260903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.263908"
                                 y3="0.426576"
                                 z3="-0.768012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.357169"
                                 y3="3.302316"
                                 z3="1.59121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.746356"
                                 y3="3.556629"
                                 z3="0.846033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C21H18N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O/c24-21(20-10-4-7-17-5-1-2-9-19(17)20)23-22-14-15-11-12-16-6-3-8-18(16)13-15/h1-2,4-5,7,9-14,23H,3,6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,4,22,21,6,18,5,17,19,12,10,9,13,11,8,15,7,14,16,20,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s14;s14;s14;s15;s16;s1s3s16;s15;s18s19;s17;s21s23;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s17;s18;s19;s21;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6409304 0.0805237 0.0744497</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= 16290 NPrTT= 83994 LenC2= 12540 LenP2D= 39089.</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= 276 RedAO= T EigKep= 4.40D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42.</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">-994.046272022165</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.847433207757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.198838814408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.294055398348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.446622190590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.349212851266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055157452918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.423641031621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074428180355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.431620506250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007979474629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.432953254859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001332748609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433120659296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167404437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433156075625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035416329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433277230358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121154732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433286606340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009375982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433279849487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006756853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433288582136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008732649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433288910410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433288917551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433288917877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433288917884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.433288917898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-994.433288918</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.894063720379e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.793947790204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.069351903825e+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">IVT=      250930 IEndB=      250930 NGot=   402653184 MDV=   402495347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495347 LenY=   402418730</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">Fock matrices will be formed incrementally for  20 cycles.</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652484 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.20D+03 2.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.91D+02 3.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.07D+00 8.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 4.99D-04 2.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.18D-07 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.63D-11 2.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.52D-15 3.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 617 with 129 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 286.40 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">456.836 15.274 261.323 14.267 -0.884 141.034</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">749.595 63.689 598.488 31.015 -15.025 261.757</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">PT5093.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T07:45:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.73683 -14.06417 -14.04134 -10.00617 -9.94487 -9.93471 -9.92924 -9.92824 -9.91891 -9.91877 -9.91822 -9.91799 -9.91761 -9.91711 -9.91703 -9.91672 -9.91008 -9.90903 -9.90760 -9.90566 -9.90018 -9.89939 -9.89670 -9.89660 -0.96382 -0.91850 -0.80894 -0.79556 -0.77884 -0.75710 -0.73523 -0.71508 -0.68611 -0.68281 -0.66901 -0.65850 -0.62952 -0.60003 -0.57774 -0.56564 -0.56198 -0.54550 -0.54126 -0.52092 -0.50901 -0.48381 -0.47571 -0.46759 -0.45224 -0.44733 -0.42624 -0.42050 -0.41084 -0.40428 -0.39867 -0.39296 -0.38589 -0.38161 -0.37261 -0.36395 -0.36284 -0.36173 -0.35627 -0.35447 -0.34069 -0.33653 -0.31658 -0.31027 -0.30735 -0.30711 -0.30583 -0.30421 -0.29953 -0.28973 -0.28696 -0.26706 -0.24012 -0.23611 -0.23335 -0.21795 -0.21292 -0.19868 -0.18965</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.09375 -0.07568 -0.05345 -0.04064 -0.03454 -0.00102 0.01191 0.03796 0.05486 0.08233 0.08928 0.09013 0.09553 0.10122 0.10226 0.10700 0.11534 0.11888 0.12513 0.12584 0.13320 0.13416 0.13856 0.14082 0.14189 0.14852 0.15299 0.16068 0.17837 0.18642 0.19173 0.19888 0.20305 0.20645 0.21377 0.21673 0.22193 0.22748 0.23811 0.24256 0.24673 0.25054 0.25125 0.25608 0.26278 0.26598 0.27088 0.27602 0.28099 0.28684 0.28947 0.29211 0.29411 0.30676 0.31257 0.31834 0.32308 0.32717 0.33273 0.33556 0.33754 0.34358 0.34701 0.34942 0.34959 0.35944 0.36247 0.36764 0.37101 0.37332 0.38051 0.38409 0.39131 0.39317 0.39371 0.39536 0.40172 0.40436 0.41512 0.41977 0.42265 0.42512 0.43014 0.43145 0.43976 0.44275 0.44934 0.45381 0.45646 0.45846 0.46398 0.47478 0.47791 0.48877 0.49975 0.50338 0.52763 0.52934 0.53261 0.54937 0.55548 0.57024 0.57344 0.57843 0.58520 0.59885 0.61133 0.61454 0.63022 0.63095 0.64020 0.66480 0.68017 0.68368 0.68530 0.69391 0.72063 0.72954 0.74921 0.76068 0.76405 0.77075 0.78147 0.81508 0.83543 0.84814 0.87416 0.88878 0.92568 0.92800 0.93781 0.95081 0.95473 0.95884 0.96330 0.96835 0.97351 0.98686 0.98762 0.99663 1.01695 1.02406 1.02829 1.05200 1.06150 1.09808 1.10665 1.11862 1.12374 1.12986 1.15813 1.16827 1.17234 1.18426 1.19655 1.20668 1.22420 1.24428 1.26275 1.27274 1.29961 1.32521 1.37956 1.43470 1.44216 1.46562 1.50676 1.54145 1.70244 22.25950 22.29968 22.46572 22.52044 22.52731 22.55764 22.56000 22.57684 22.58892 22.60558 22.62489 22.64258 22.66062 22.68741 22.69083 22.69957 22.71521 22.74133 22.75622 22.78173 22.80563 31.42625 31.53343 41.56121</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.210953 0.059627 -0.406210 -0.447006 -0.552741 -0.547657 0.267618 0.251001 -0.532913 -0.390182 0.482427 -0.409121 -0.404657 0.188663 0.396994 0.150794 -0.396656 -0.433298 -0.385503 0.108910 -0.425701 -0.238801 -0.251802 -0.244703 0.226293 0.226456 0.233366 0.233894 0.231004 0.230632 0.290935 0.239676 0.221114 0.205642 0.273677 0.241963 0.270468 0.240096 0.234796 0.307414 0.231972 0.232474</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C 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="24">-0.210953 0.059627 -0.098796 0.005743 -0.085481 -0.086021 0.267618 0.251001 -0.241979 -0.150505 0.482427 -0.188007 -0.199015 0.188663 0.396994 0.150794 -0.122979 -0.191334 -0.115036 0.108910 -0.185605 -0.004005 -0.019831 -0.012229</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">-6.57234339e-02 1.62387231e+00 -8.52807884e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.56835665e+02 1.52741721e+01 2.61323189e+02 1.42671082e+01 -8.83537162e-01 1.41034116e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-127.9776 -3.4533 -0.0006 -0.0005 0.0005 2.1275 3.5825 18.3527 28.2876</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">-127.9771 18.1925 28.2704 32.1189 58.3634 68.6207 91.4614 141.7578 165.1713 177.6932 190.7333 198.5695 207.8209 233.3994 277.3281 326.1815 341.2098 359.0616 369.4282 407.1803 430.8460 443.4798 471.7100 475.2501 507.2451 524.1378 539.0490 559.9387 572.1425 607.2752 637.0819 645.0363 655.5922 682.2077 708.6827 715.7589 742.2084 757.7449 770.0615 788.0531 789.5280 791.4172 805.1617 824.5697 827.8932 881.1496 889.5507 896.5208 909.6305 931.0569 935.8504 938.0877 952.5347 962.5140 972.7559 992.3625 999.1892 1003.1684 1024.8845 1032.3570 1041.4294 1043.2652 1080.2264 1105.4837 1135.1584 1144.0868 1153.0640 1161.7773 1178.1750 1192.4217 1199.0767 1200.6908 1216.9767 1236.1092 1238.4410 1240.1554 1253.3947 1280.9751 1282.4886 1292.1633 1308.1983 1341.3755 1368.4471 1387.8467 1401.0061 1411.8918 1436.7126 1439.0360 1451.7805 1454.6996 1461.2493 1485.6134 1487.8047 1504.5346 1514.8182 1564.3736 1583.7683 1590.1546 1593.1125 1617.5558 1621.5988 1629.5149 2956.6912 2981.3334 2989.0459 3021.5949 3023.3345 3033.2395 3079.5816 3113.0988 3123.6794 3126.6611 3135.1003 3139.4056 3147.7819 3148.7418 3151.6421 3165.7529 3166.6385 3367.5305</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">1.5965 4.6592 4.5680 5.4122 5.3278 5.4953 5.1295 4.5376 3.6121 4.0426 3.7541 3.8517 6.0719 4.5352 3.8485 8.1025 5.0018 4.0687 4.7368 3.9444 2.8457 3.9595 3.4044 4.9956 5.7309 6.6542 4.6867 3.0287 4.8383 4.6931 2.1706 2.2518 3.3833 6.0577 2.3288 3.6251 1.2139 1.4736 5.6170 5.2029 1.9437 5.0110 4.5636 1.3522 1.6991 5.8567 1.6294 1.4566 3.0942 1.4379 1.4278 1.4244 3.1309 1.4818 1.3825 1.4298 1.3338 4.6419 3.3297 3.3562 1.7708 3.1474 2.4991 2.9165 2.1804 1.1982 1.4171 1.6055 1.1120 1.4095 1.3878 1.1997 1.4499 1.9155 1.0691 1.9357 1.7277 1.3991 1.8134 2.3192 1.5172 1.8066 2.4779 4.1790 2.6673 6.2915 4.3577 2.4686 2.3860 1.1616 1.0887 1.5480 1.3823 2.1233 3.7837 6.8098 7.2423 6.1246 5.4054 7.0231 7.0611 6.6446 1.0865 1.0597 1.0598 1.0623 1.1022 1.1023 1.1047 1.0873 1.0868 1.0874 1.0884 1.0964 1.0917 1.0928 1.0943 1.0996 1.0991 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0154 0.0009 0.0022 0.0033 0.0107 0.0152 0.0253 0.0537 0.0581 0.0752 0.0805 0.0895 0.1545 0.1456 0.1744 0.5079 0.3431 0.3091 0.3809 0.3853 0.3112 0.4588 0.4463 0.6648 0.8688 1.0770 0.8024 0.5595 0.9331 1.0197 0.5191 0.5520 0.8568 1.6611 0.6891 1.0942 0.3940 0.4985 1.9625 1.9037 0.7139 1.8492 1.7431 0.5417 0.6862 2.6792 0.7597 0.6898 1.5084 0.7344 0.7367 0.7386 1.6737 0.8088 0.7708 0.8296 0.7846 2.7523 2.0606 2.1075 1.1316 2.0183 1.7181 2.1000 1.6554 0.9240 1.1101 1.2767 0.9094 1.1808 1.1756 1.0191 1.2652 1.7244 0.9661 1.7541 1.5991 1.3526 1.7573 2.2815 1.5298 1.9152 2.7339 4.7424 3.0846 7.3894 5.2997 3.0120 2.9629 1.4483 1.3696 2.0129 1.8028 2.8318 5.1154 9.8189 10.7031 9.1244 8.0829 10.8268 10.9399 10.3952 5.5960 5.5496 5.5788 5.7144 5.9360 5.9751 6.1730 6.2082 6.2478 6.2633 6.3030 6.3665 6.3734 6.3838 6.4039 6.4930 6.4935 7.1875</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.4381 0.2306 0.5387 1.2666 2.3894 2.4632 6.7464 0.1782 2.1233 1.4688 4.2175 9.8436 1.5010 3.4911 5.3702 3.4581 9.3106 6.8022 10.5712 1.6988 3.1695 11.1691 0.6106 0.1527 6.0201 3.9354 5.3367 2.1511 6.0313 6.3436 36.2300 18.2943 39.6273 1.1395 3.6682 6.1499 7.6379 3.2451 11.3487 0.4831 71.1098 7.8002 13.7880 26.4373 44.3646 23.3845 5.8986 1.4519 4.5766 8.0421 0.9607 20.7586 5.0781 17.0844 2.9411 2.2542 0.9885 8.6937 5.6458 1.9501 4.2177 7.3393 69.6800 1.3616 139.4831 0.0155 8.8123 62.3353 15.4573 72.5728 53.3534 0.0092 2.8775 5.6744 0.3003 138.9600 30.3569 10.1178 40.3961 9.0962 11.7755 9.0196 4.8743 24.5277 1.8024 0.5305 9.6045 1.6691 1.2435 11.8398 11.7044 98.5058 61.7504 189.0199 12.5174 15.3426 11.5497 28.3182 10.0539 172.6334 15.2832 9.9370 66.5616 36.4631 23.4944 85.0929 13.2217 2.9875 49.5007 12.7582 1.2462 3.9471 5.5744 29.4160 13.6676 0.3558 32.3839 37.7835 7.5871 9.3205</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 7 7 6 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 1 1 1</array>
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               <property>
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                        x3="-5.856912"
                        y3="0.295747"
                        z3="1.724869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-7.123194"
                        y3="-0.628232"
                        z3="-0.256734"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.91879"
                        y3="-0.022936"
                        z3="0.570687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.633234"
                        y3="-0.541791"
                        z3="-0.543642"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.524902"
                        y3="0.140214"
                        z3="0.51709"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.945799"
                        y3="-0.899642"
                        z3="-1.723322"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.822071"
                        y3="-0.219663"
                        z3="-0.670336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.544558"
                        y3="-0.737427"
                        z3="-1.783033"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.367211"
                        y3="-0.0699"
                        z3="-0.77681"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.715405"
                        y3="-0.086977"
                        z3="0.042834"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.101811"
                        y3="0.085487"
                        z3="-0.357448"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.022191"
                        y3="1.043511"
                        z3="0.624576"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.126463"
                        y3="-1.390944"
                        z3="-0.111541"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.754483"
                        y3="1.341325"
                        z3="-0.131785"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.714534"
                        y3="2.239308"
                        z3="0.869138"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.560855"
                        y3="1.037985"
                        z3="1.01446"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.807931"
                        y3="-1.014738"
                        z3="-0.948523"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.079971"
                        y3="2.393198"
                        z3="0.490566"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.845985"
                        y3="-2.445716"
                        z3="-0.679241"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.192992"
                        y3="-2.255418"
                        z3="-1.119546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.964276"
                        y3="0.772527"
                        z3="1.238023"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.733197"
                        y3="-0.872544"
                        z3="1.857618"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.578424"
                        y3="-0.27135"
                        z3="2.633188"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.801625"
                        y3="1.366555"
                        z3="1.99797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.704856"
                        y3="-0.021226"
                        z3="-0.977115"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.490469"
                        y3="-1.667632"
                        z3="-0.358703"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.954933"
                        y3="0.538736"
                        z3="1.363189"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.490222"
                        y3="-1.299588"
                        z3="-2.586632"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.000935"
                        y3="-1.012472"
                        z3="-2.69608"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.907234"
                        y3="-0.365459"
                        z3="-1.743612"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.11381"
                        y3="-1.574091"
                        z3="0.261729"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.799842"
                        y3="1.456433"
                        z3="-0.442183"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.177714"
                        y3="3.062318"
                        z3="1.351916"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.850764"
                        y3="-0.865402"
                        z3="-1.253084"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.588783"
                        y3="3.343901"
                        z3="0.680436"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.13878"
                        y3="0.198369"
                        z3="-0.868137"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.380177"
                        y3="-3.432736"
                        z3="-0.774518"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.742325"
                        y3="-3.089681"
                        z3="-1.568712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18N2O/c24-21(20-10-4-7-17-5-1-2-9-19(17)20)23-22-14-15-11-12-16-6-3-8-18(16)13-15/h1-2,4-5,7,9-14,23H,3,6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,4,22,21,6,18,5,17,19,12,10,9,13,11,8,15,7,14,16,20,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s14;s14;s14;s15;s16;s1s3s16;s15;s18s19;s17;s21s23;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s17;s18;s19;s21;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
